IPAD-DB ID | S00002 |
Name | 4-chloro-N-(4-methoxyphenyl-6-(4-(5-methyl-[1, 2, 4]triazolo[1, 5-a]pyrimidin-7-yl)piperazin-1-yl)- 1, 3, 5-triazin-2-amine |
Category | Synthetic compounds |
2D Structure |
|
3D Structure | |
Molecular Formula | C 2 0 H 2 1 C l N 1 0 O |
Molecular Weight | 452.9 g/mol |
IUPAC Name | 4-chloro-N-(4-methoxyphenyl)-6-[4-(5-methyl-[1, 2, 4]triazolo[1, 5-a]pyrimidin-7-yl)piperazin-1-yl]-1, 3, 5-triazin-2-amine |
InChI | InChI=1S/C20H21ClN10O/c1-13-11-16(31-19(24-13)22-12-23-31)29-7-9-30(10-8-29)20-27-17(21)26-18(28-20)25-14-3-5-15(32-2)6-4-14/h3-6, 11-12H, 7-10H2, 1-2H3, (H, 25, 26, 27, 28) |
InChIKey | YHMGUHMAWJMHLB-UHFFFAOYSA-N |
Canonical SMILES | CC1=NC2=NC=NN2C(=C1)N3CCN(CC3)C4=NC(=NC(=N4)NC5=CC=C(C=C5)OC)Cl |
PubChem CID | 145951162 |
DrugBank Accession Number | - |
CAS Registry Number | - |
Molecular Weight(Computed by SwissADME) | 452.9 |
Hac(Computed by SwissADME) | 32 |
Volume(Computed by ADMETlab 2.0) | 419.298 |
Density(Computed by ADMETlab 2.0) | 1.078 |
nRing(Computed by ADMETlab 2.0) | 5 |
MaxRing(Computed by ADMETlab 2.0) | 9 |
nHet(Computed by ADMETlab 2.0) | 12 |
fChar(Computed by ADMETlab 2.0) | 0 |
nRig(Computed by ADMETlab 2.0) | 29 |
Flexibility(Computed by ADMETlab 2.0) | 0.138 |
Stero Centers(Computed by ADMETlab 2.0) | 0 |
LogS(Computed by ADMETlab 2.0) | -4.429 |
LogD(Computed by ADMETlab 2.0) | 2.963 |
logP(Computed by ADMETlab 2.0) | 3.343 |
TPSA(Computed by SwissADME) | 109.49 |
Hbond Acceptor(Computed by SwissADME) | 7 |
Hbond Donor(Computed by SwissADME) | 1 |
Rotatable Bonds(Computed by SwissADME) | 5 |
GI Absorption(Computed by SwissADME) | High |
BBB(blood-brain barrier) Permeant(Computed by SwissADME) | No |
P-gp Substrate(Computed by SwissADME) | No |
CYP1A2 Inhibitor(Computed by SwissADME) | Yes |
CYP2C19 Inhibitor(Computed by SwissADME) | Yes |
CYP2C9 Inhibitor(Computed by SwissADME) | Yes |
CYP2D6 Inhibitor(Computed by SwissADME) | No |
CYP3A4 Inhibitor(Computed by SwissADME) | Yes |
log Kp(Skin Permeation)(Computed by SwissADME) | -6.41 |
Lipinski(Computed by SwissADME) | 1 |
Ghose(Computed by SwissADME) | 0 |
Veber(Computed by SwissADME) | 0 |
Egan(Computed by SwissADME) | 0 |
Muegge(Computed by SwissADME) | 0 |
Bioavailability Score(Computed by SwissADME) | 0.55 |