4-[5-amino-3-[4-[4-(4-cyclopropylpiperazin-1-yl)cyclohexyl]anilino]-1,2,4-triazol-1-yl]benzonitrile;1-[4-[6-[5-amino-3-[4-(4-morpholin-4-ylcyclohexyl)anilino]-1,2,4-triazol-1-yl]pyrimidin-4-yl]-1,4-diazepan-1-yl]ethanone;3-N-[4-(4-piperidin-1-ylcyclohexyl)phenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine

C81H105N25O2 — CID 158141686

IUPAC4-[5-amino-3-[4-[4-(4-cyclopropylpiperazin-1-yl)cyclohexyl]anilino]-1,2,4-triazol-1-yl]benzonitrile;1-[4-[6-[5-amino-3-[4-(4-morpholin-4-ylcyclohexyl)anilino]-1,2,4-triazol-1-yl]pyrimidin-4-yl]-1,4-diazepan-1-yl]ethanone;3-N-[4-(4-piperidin-1-ylcyclohexyl)phenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine
SMILESCC(=O)N1CCCN(c2cc(-n3nc(Nc4ccc(C5CCC(N6CCOCC6)CC5)cc4)nc3N)ncn2)CC1.N#Cc1ccc(-n2nc(Nc3ccc(C4CCC(N5CCN(C6CC6)CC5)CC4)cc3)nc2N)cc1.Nc1nc(Nc2ccc(C3CCC(N4CCCCC4)CC3)cc2)nn1-c1ccccn1
InChIInChI=1S/C29H40N10O2.C28H34N8.C24H31N7/c1-21(40)36-11-2-12-38(14-13-36)26-19-27(32-20-31-26)39-28(30)34-29(35-39)33-24-7-3-22(4-8-24)23-5-9-25(10-6-23)37-15-17-41-18-16-37;29-19-20-1-9-26(10-2-20)36-27(30)32-28(33-36)31-23-7-3-21(4-8-23)22-5-11-24(12-6-22)34-15-17-35(18-16-34)25-13-14-25;25-23-28-24(29-31(23)22-6-2-3-15-26-22)27-20-11-7-18(8-12-20)19-9-13-21(14-10-19)30-16-4-1-5-17-30/h3-4,7-8,19-20,23,25H,2,5-6,9-18H2,1H3,(H3,30,33,34,35);1-4,7-10,22,24-25H,5-6,11-18H2,(H3,30,31,32,33);2-3,6-8,11-12,15,19,21H,1,4-5,9-10,13-14,16-17H2,(H3,25,27,28,29)
InChIKeyFUADUSIDNXNJOZ-UHFFFAOYSA-N
MW1460.90 g/mol
LogP11.57
Rot. Bonds17

About 4-[5-amino-3-[4-[4-(4-cyclopropylpiperazin-1-yl)cyclohexyl]anilino]-1,2,4-triazol-1-yl]benzonitrile;1-[4-[6-[5-amino-3-[4-(4-morpholin-4-ylcyclohexyl)anilino]-1,2,4-triazol-1-yl]pyrimidin-4-yl]-1,4-diazepan-1-yl]ethanone;3-N-[4-(4-piperidin-1-ylcyclohexyl)phenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine

4-[5-amino-3-[4-[4-(4-cyclopropylpiperazin-1-yl)cyclohexyl]anilino]-1,2,4-triazol-1-yl]benzonitrile;1-[4-[6-[5-amino-3-[4-(4-morpholin-4-ylcyclohexyl)anilino]-1,2,4-triazol-1-yl]pyrimidin-4-yl]-1,4-diazepan-1-yl]ethanone;3-N-[4-(4-piperidin-1-ylcyclohexyl)phenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine (PubChem CID 158141686) has the molecular formula C81H105N25O2 and a molecular weight of 1460.90 g/mol. Its IUPAC name is 4-[5-amino-3-[4-[4-(4-cyclopropylpiperazin-1-yl)cyclohexyl]anilino]-1,2,4-triazol-1-yl]benzonitrile;1-[4-[6-[5-amino-3-[4-(4-morpholin-4-ylcyclohexyl)anilino]-1,2,4-triazol-1-yl]pyrimidin-4-yl]-1,4-diazepan-1-yl]ethanone;3-N-[4-(4-piperidin-1-ylcyclohexyl)phenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine.

Molecular Properties

Compound Name4-[5-amino-3-[4-[4-(4-cyclopropylpiperazin-1-yl)cyclohexyl]anilino]-1,2,4-triazol-1-yl]benzonitrile;1-[4-[6-[5-amino-3-[4-(4-morpholin-4-ylcyclohexyl)anilino]-1,2,4-triazol-1-yl]pyrimidin-4-yl]-1,4-diazepan-1-yl]ethanone;3-N-[4-(4-piperidin-1-ylcyclohexyl)phenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine
PubChem CID158141686
Molecular FormulaC81H105N25O2
Molecular Weight1460.90 g/mol
Exact Mass1459.89
IUPAC Name4-[5-amino-3-[4-[4-(4-cyclopropylpiperazin-1-yl)cyclohexyl]anilino]-1,2,4-triazol-1-yl]benzonitrile;1-[4-[6-[5-amino-3-[4-(4-morpholin-4-ylcyclohexyl)anilino]-1,2,4-triazol-1-yl]pyrimidin-4-yl]-1,4-diazepan-1-yl]ethanone;3-N-[4-(4-piperidin-1-ylcyclohexyl)phenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine
SMILESCC(=O)N1CCCN(c2cc(-n3nc(Nc4ccc(C5CCC(N6CCOCC6)CC5)cc4)nc3N)ncn2)CC1.N#Cc1ccc(-n2nc(Nc3ccc(C4CCC(N5CCN(C6CC6)CC5)CC4)cc3)nc2N)cc1.Nc1nc(Nc2ccc(C3CCC(N4CCCCC4)CC3)cc2)nn1-c1ccccn1
InChIInChI=1S/C29H40N10O2.C28H34N8.C24H31N7/c1-21(40)36-11-2-12-38(14-13-36)26-19-27(32-20-31-26)39-28(30)34-29(35-39)33-24-7-3-22(4-8-24)23-5-9-25(10-6-23)37-15-17-41-18-16-37;29-19-20-1-9-26(10-2-20)36-27(30)32-28(33-36)31-23-7-3-21(4-8-23)22-5-11-24(12-6-22)34-15-17-35(18-16-34)25-13-14-25;25-23-28-24(29-31(23)22-6-2-3-15-26-22)27-20-11-7-18(8-12-20)19-9-13-21(14-10-19)30-16-4-1-5-17-30/h3-4,7-8,19-20,23,25H,2,5-6,9-18H2,1H3,(H3,30,33,34,35);1-4,7-10,22,24-25H,5-6,11-18H2,(H3,30,31,32,33);2-3,6-8,11-12,15,19,21H,1,4-5,9-10,13-14,16-17H2,(H3,25,27,28,29)
InChIKeyFUADUSIDNXNJOZ-UHFFFAOYSA-N
XLogP11.57
TPSA314.48 Ų
H-Bond Donors6
H-Bond Acceptors26
Rotatable Bonds17
Heavy Atoms108
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001460.90
LogP ≤ 511.57
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1026

Analyze 4-[5-amino-3-[4-[4-(4-cyclopropylpiperazin-1-yl)cyclohexyl]anilino]-1,2,4-triazol-1-yl]benzonitrile;1-[4-[6-[5-amino-3-[4-(4-morpholin-4-ylcyclohexyl)anilino]-1,2,4-triazol-1-yl]pyrimidin-4-yl]-1,4-diazepan-1-yl]ethanone;3-N-[4-(4-piperidin-1-ylcyclohexyl)phenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[5-amino-3-[4-[4-(4-cyclopropylpiperazin-1-yl)cyclohexyl]anilino]-1,2,4-triazol-1-yl]benzonitrile;1-[4-[6-[5-amino-3-[4-(4-morpholin-4-ylcyclohexyl)anilino]-1,2,4-triazol-1-yl]pyrimidin-4-yl]-1,4-diazepan-1-yl]ethanone;3-N-[4-(4-piperidin-1-ylcyclohexyl)phenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine?
The IUPAC name of 4-[5-amino-3-[4-[4-(4-cyclopropylpiperazin-1-yl)cyclohexyl]anilino]-1,2,4-triazol-1-yl]benzonitrile;1-[4-[6-[5-amino-3-[4-(4-morpholin-4-ylcyclohexyl)anilino]-1,2,4-triazol-1-yl]pyrimidin-4-yl]-1,4-diazepan-1-yl]ethanone;3-N-[4-(4-piperidin-1-ylcyclohexyl)phenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine (CID 158141686) is 4-[5-amino-3-[4-[4-(4-cyclopropylpiperazin-1-yl)cyclohexyl]anilino]-1,2,4-triazol-1-yl]benzonitrile;1-[4-[6-[5-amino-3-[4-(4-morpholin-4-ylcyclohexyl)anilino]-1,2,4-triazol-1-yl]pyrimidin-4-yl]-1,4-diazepan-1-yl]ethanone;3-N-[4-(4-piperidin-1-ylcyclohexyl)phenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine.
What is the SMILES notation for 4-[5-amino-3-[4-[4-(4-cyclopropylpiperazin-1-yl)cyclohexyl]anilino]-1,2,4-triazol-1-yl]benzonitrile;1-[4-[6-[5-amino-3-[4-(4-morpholin-4-ylcyclohexyl)anilino]-1,2,4-triazol-1-yl]pyrimidin-4-yl]-1,4-diazepan-1-yl]ethanone;3-N-[4-(4-piperidin-1-ylcyclohexyl)phenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine?
The canonical SMILES for 4-[5-amino-3-[4-[4-(4-cyclopropylpiperazin-1-yl)cyclohexyl]anilino]-1,2,4-triazol-1-yl]benzonitrile;1-[4-[6-[5-amino-3-[4-(4-morpholin-4-ylcyclohexyl)anilino]-1,2,4-triazol-1-yl]pyrimidin-4-yl]-1,4-diazepan-1-yl]ethanone;3-N-[4-(4-piperidin-1-ylcyclohexyl)phenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine is CC(=O)N1CCCN(c2cc(-n3nc(Nc4ccc(C5CCC(N6CCOCC6)CC5)cc4)nc3N)ncn2)CC1.N#Cc1ccc(-n2nc(Nc3ccc(C4CCC(N5CCN(C6CC6)CC5)CC4)cc3)nc2N)cc1.Nc1nc(Nc2ccc(C3CCC(N4CCCCC4)CC3)cc2)nn1-c1ccccn1.
What is the InChIKey of 4-[5-amino-3-[4-[4-(4-cyclopropylpiperazin-1-yl)cyclohexyl]anilino]-1,2,4-triazol-1-yl]benzonitrile;1-[4-[6-[5-amino-3-[4-(4-morpholin-4-ylcyclohexyl)anilino]-1,2,4-triazol-1-yl]pyrimidin-4-yl]-1,4-diazepan-1-yl]ethanone;3-N-[4-(4-piperidin-1-ylcyclohexyl)phenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine?
The InChIKey is FUADUSIDNXNJOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H40N10O2.C28H34N8.C24H31N7/c1-21(40)36-11-2-12-38(14-13-36)26-19-27(32-20-31-26)39-28(30)34-29(35-39)33-24-7-3-22(4-8-24)23-5-9-25(10-6-23)37-15-17-41-18-16-37;29-19-20-1-9-26(10-2-20)36-27(30)32-28(33-36)31-23-7-3-21(4-8-23)22-5-11-24(12-6-22)34-15-17-35(18-16-34)25-13-14-25;25-23-28-24(29-31(23)22-6-2-3-15-26-22)27-20-11-7-18(8-12-20)19-9-13-21(14-10-19)30-16-4-1-5-17-30/h3-4,7-8,19-20,23,25H,2,5-6,9-18H2,1H3,(H3,30,33,34,35);1-4,7-10,22,24-25H,5-6,11-18H2,(H3,30,31,32,33);2-3,6-8,11-12,15,19,21H,1,4-5,9-10,13-14,16-17H2,(H3,25,27,28,29).
What are the key properties of 4-[5-amino-3-[4-[4-(4-cyclopropylpiperazin-1-yl)cyclohexyl]anilino]-1,2,4-triazol-1-yl]benzonitrile;1-[4-[6-[5-amino-3-[4-(4-morpholin-4-ylcyclohexyl)anilino]-1,2,4-triazol-1-yl]pyrimidin-4-yl]-1,4-diazepan-1-yl]ethanone;3-N-[4-(4-piperidin-1-ylcyclohexyl)phenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine?
4-[5-amino-3-[4-[4-(4-cyclopropylpiperazin-1-yl)cyclohexyl]anilino]-1,2,4-triazol-1-yl]benzonitrile;1-[4-[6-[5-amino-3-[4-(4-morpholin-4-ylcyclohexyl)anilino]-1,2,4-triazol-1-yl]pyrimidin-4-yl]-1,4-diazepan-1-yl]ethanone;3-N-[4-(4-piperidin-1-ylcyclohexyl)phenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine has a molecular weight of 1460.90 g/mol, XLogP of 11.57, 17 rotatable bonds, 6 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-amino-3-[4-[4-(4-cyclopropylpiperazin-1-yl)cyclohexyl]anilino]-1,2,4-triazol-1-yl]benzonitrile;1-[4-[6-[5-amino-3-[4-(4-morpholin-4-ylcyclohexyl)anilino]-1,2,4-triazol-1-yl]pyrimidin-4-yl]-1,4-diazepan-1-yl]ethanone;3-N-[4-(4-piperidin-1-ylcyclohexyl)phenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine is sourced from PubChem (CID 158141686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).