8-chloro-N-methyl-N-[3-[2-(1-methylcyclohexyl)ethynyl]phenyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;N-(2,2-difluoroethyl)-6,7-difluoro-N-[3-fluoro-5-(4-fluoro-3,3-dimethylpent-1-ynyl)phenyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;N-(2,2-difluoroethyl)-6,7-difluoro-N-[3-fluoro-5-[2-(1-methylcyclopropyl)ethynyl]phenyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;N-(2,2-difluoroethyl)-N-[3-(3,3-dimethylbut-1-ynyl)-5-fluorophenyl]-6,7-difluoro-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;[7-fluoro-5-[N-methyl-3-[2-(1-methylcyclopropyl)ethynyl]anilino]-[1,2,4]triazolo[4,3-a]quinazolin-8-yl]methanol

C118H97ClF17N25O — CID 167587682

About 8-chloro-N-methyl-N-[3-[2-(1-methylcyclohexyl)ethynyl]phenyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;N-(2,2-difluoroethyl)-6,7-difluoro-N-[3-fluoro-5-(4-fluoro-3,3-dimethylpent-1-ynyl)phenyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;N-(2,2-difluoroethyl)-6,7-difluoro-N-[3-fluoro-5-[2-(1-methylcyclopropyl)ethynyl]phenyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;N-(2,2-difluoroethyl)-N-[3-(3,3-dimethylbut-1-ynyl)-5-fluorophenyl]-6,7-difluoro-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;[7-fluoro-5-[N-methyl-3-[2-(1-methylcyclopropyl)ethynyl]anilino]-[1,2,4]triazolo[4,3-a]quinazolin-8-yl]methanol

8-chloro-N-methyl-N-[3-[2-(1-methylcyclohexyl)ethynyl]phenyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;N-(2,2-difluoroethyl)-6,7-difluoro-N-[3-fluoro-5-(4-fluoro-3,3-dimethylpent-1-ynyl)phenyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;N-(2,2-difluoroethyl)-6,7-difluoro-N-[3-fluoro-5-[2-(1-methylcyclopropyl)ethynyl]phenyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;N-(2,2-difluoroethyl)-N-[3-(3,3-dimethylbut-1-ynyl)-5-fluorophenyl]-6,7-difluoro-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;[7-fluoro-5-[N-methyl-3-[2-(1-methylcyclopropyl)ethynyl]anilino]-[1,2,4]triazolo[4,3-a]quinazolin-8-yl]methanol (PubChem CID 167587682) has the molecular formula C118H97ClF17N25O and a molecular weight of 2239.67 g/mol. Its IUPAC name is 8-chloro-N-methyl-N-[3-[2-(1-methylcyclohexyl)ethynyl]phenyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;N-(2,2-difluoroethyl)-6,7-difluoro-N-[3-fluoro-5-(4-fluoro-3,3-dimethylpent-1-ynyl)phenyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;N-(2,2-difluoroethyl)-6,7-difluoro-N-[3-fluoro-5-[2-(1-methylcyclopropyl)ethynyl]phenyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;N-(2,2-difluoroethyl)-N-[3-(3,3-dimethylbut-1-ynyl)-5-fluorophenyl]-6,7-difluoro-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;[7-fluoro-5-[N-methyl-3-[2-(1-methylcyclopropyl)ethynyl]anilino]-[1,2,4]triazolo[4,3-a]quinazolin-8-yl]methanol.

Molecular Properties

• Compound Name: 8-chloro-N-methyl-N-[3-[2-(1-methylcyclohexyl)ethynyl]phenyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;N-(2,2-difluoroethyl)-6,7-difluoro-N-[3-fluoro-5-(4-fluoro-3,3-dimethylpent-1-ynyl)phenyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;N-(2,2-difluoroethyl)-6,7-difluoro-N-[3-fluoro-5-[2-(1-methylcyclopropyl)ethynyl]phenyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;N-(2,2-difluoroethyl)-N-[3-(3,3-dimethylbut-1-ynyl)-5-fluorophenyl]-6,7-difluoro-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;[7-fluoro-5-[N-methyl-3-[2-(1-methylcyclopropyl)ethynyl]anilino]-[1,2,4]triazolo[4,3-a]quinazolin-8-yl]methanol
• PubChem CID: 167587682
• Molecular Formula: C118H97ClF17N25O
• Molecular Weight: 2239.67 g/mol
• Exact Mass: 2237.77
• IUPAC Name: 8-chloro-N-methyl-N-[3-[2-(1-methylcyclohexyl)ethynyl]phenyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;N-(2,2-difluoroethyl)-6,7-difluoro-N-[3-fluoro-5-(4-fluoro-3,3-dimethylpent-1-ynyl)phenyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;N-(2,2-difluoroethyl)-6,7-difluoro-N-[3-fluoro-5-[2-(1-methylcyclopropyl)ethynyl]phenyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;N-(2,2-difluoroethyl)-N-[3-(3,3-dimethylbut-1-ynyl)-5-fluorophenyl]-6,7-difluoro-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;[7-fluoro-5-[N-methyl-3-[2-(1-methylcyclopropyl)ethynyl]anilino]-[1,2,4]triazolo[4,3-a]quinazolin-8-yl]methanol
• SMILES: CC(C)(C)C#Cc1cc(F)cc(N(CC(F)F)c2nc3nncn3c3ccc(F)c(F)c23)c1.CC(F)C(C)(C)C#Cc1cc(F)cc(N(CC(F)F)c2nc3nncn3c3ccc(F)c(F)c23)c1.CC1(C#Cc2cc(F)cc(N(CC(F)F)c3nc4nncn4c4ccc(F)c(F)c34)c2)CC1.CN(c1cccc(C#CC2(C)CC2)c1)c1nc2nncn2c2cc(CO)c(F)cc12.CN(c1cccc(C#CC2(C)CCCCC2)c1)c1nc2nncn2c2cc(Cl)ccc12
• InChI: InChI=1S/C25H24ClN5.C24H19F6N5.C23H16F5N5.C23H18F5N5.C23H20FN5O/c1-25(12-4-3-5-13-25)14-11-18-7-6-8-20(15-18)30(2)23-21-10-9-19(26)16-22(21)31-17-27-29-24(31)28-23;1-13(25)24(2,3)7-6-14-8-15(26)10-16(9-14)34(11-19(28)29)22-20-18(5-4-17(27)21(20)30)35-12-31-33-23(35)32-22;1-23(6-7-23)5-4-13-8-14(24)10-15(9-13)32(11-18(26)27)21-19-17(3-2-16(25)20(19)28)33-12-29-31-22(33)30-21;1-23(2,3)7-6-13-8-14(24)10-15(9-13)32(11-18(26)27)21-19-17(5-4-16(25)20(19)28)33-12-29-31-22(33)30-21;1-23(8-9-23)7-6-15-4-3-5-17(10-15)28(2)21-18-12-19(24)16(13-30)11-20(18)29-14-25-27-22(29)26-21/h6-10,15-17H,3-5,12-13H2,1-2H3;4-5,8-10,12-13,19H,11H2,1-3H3;2-3,8-10,12,18H,6-7,11H2,1H3;4-5,8-10,12,18H,11H2,1-3H3;3-5,10-12,14,30H,8-9,13H2,1-2H3
• InChIKey: HZYFXWSFLQCIMM-UHFFFAOYSA-N
• XLogP: 26.43
• TPSA: 251.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 26
• Rotatable Bonds: 18
• Heavy Atoms: 162
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2239.67
LogP ≤ 5	26.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 8-chloro-N-methyl-N-[3-[2-(1-methylcyclohexyl)ethynyl]phenyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;N-(2,2-difluoroethyl)-6,7-difluoro-N-[3-fluoro-5-(4-fluoro-3,3-dimethylpent-1-ynyl)phenyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;N-(2,2-difluoroethyl)-6,7-difluoro-N-[3-fluoro-5-[2-(1-methylcyclopropyl)ethynyl]phenyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;N-(2,2-difluoroethyl)-N-[3-(3,3-dimethylbut-1-ynyl)-5-fluorophenyl]-6,7-difluoro-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;[7-fluoro-5-[N-methyl-3-[2-(1-methylcyclopropyl)ethynyl]anilino]-[1,2,4]triazolo[4,3-a]quinazolin-8-yl]methanol?

The IUPAC name of 8-chloro-N-methyl-N-[3-[2-(1-methylcyclohexyl)ethynyl]phenyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;N-(2,2-difluoroethyl)-6,7-difluoro-N-[3-fluoro-5-(4-fluoro-3,3-dimethylpent-1-ynyl)phenyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;N-(2,2-difluoroethyl)-6,7-difluoro-N-[3-fluoro-5-[2-(1-methylcyclopropyl)ethynyl]phenyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;N-(2,2-difluoroethyl)-N-[3-(3,3-dimethylbut-1-ynyl)-5-fluorophenyl]-6,7-difluoro-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;[7-fluoro-5-[N-methyl-3-[2-(1-methylcyclopropyl)ethynyl]anilino]-[1,2,4]triazolo[4,3-a]quinazolin-8-yl]methanol (CID 167587682) is 8-chloro-N-methyl-N-[3-[2-(1-methylcyclohexyl)ethynyl]phenyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;N-(2,2-difluoroethyl)-6,7-difluoro-N-[3-fluoro-5-(4-fluoro-3,3-dimethylpent-1-ynyl)phenyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;N-(2,2-difluoroethyl)-6,7-difluoro-N-[3-fluoro-5-[2-(1-methylcyclopropyl)ethynyl]phenyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;N-(2,2-difluoroethyl)-N-[3-(3,3-dimethylbut-1-ynyl)-5-fluorophenyl]-6,7-difluoro-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;[7-fluoro-5-[N-methyl-3-[2-(1-methylcyclopropyl)ethynyl]anilino]-[1,2,4]triazolo[4,3-a]quinazolin-8-yl]methanol.

What is the SMILES notation for 8-chloro-N-methyl-N-[3-[2-(1-methylcyclohexyl)ethynyl]phenyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;N-(2,2-difluoroethyl)-6,7-difluoro-N-[3-fluoro-5-(4-fluoro-3,3-dimethylpent-1-ynyl)phenyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;N-(2,2-difluoroethyl)-6,7-difluoro-N-[3-fluoro-5-[2-(1-methylcyclopropyl)ethynyl]phenyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;N-(2,2-difluoroethyl)-N-[3-(3,3-dimethylbut-1-ynyl)-5-fluorophenyl]-6,7-difluoro-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;[7-fluoro-5-[N-methyl-3-[2-(1-methylcyclopropyl)ethynyl]anilino]-[1,2,4]triazolo[4,3-a]quinazolin-8-yl]methanol?

The canonical SMILES for 8-chloro-N-methyl-N-[3-[2-(1-methylcyclohexyl)ethynyl]phenyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;N-(2,2-difluoroethyl)-6,7-difluoro-N-[3-fluoro-5-(4-fluoro-3,3-dimethylpent-1-ynyl)phenyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;N-(2,2-difluoroethyl)-6,7-difluoro-N-[3-fluoro-5-[2-(1-methylcyclopropyl)ethynyl]phenyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;N-(2,2-difluoroethyl)-N-[3-(3,3-dimethylbut-1-ynyl)-5-fluorophenyl]-6,7-difluoro-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;[7-fluoro-5-[N-methyl-3-[2-(1-methylcyclopropyl)ethynyl]anilino]-[1,2,4]triazolo[4,3-a]quinazolin-8-yl]methanol is CC(C)(C)C#Cc1cc(F)cc(N(CC(F)F)c2nc3nncn3c3ccc(F)c(F)c23)c1.CC(F)C(C)(C)C#Cc1cc(F)cc(N(CC(F)F)c2nc3nncn3c3ccc(F)c(F)c23)c1.CC1(C#Cc2cc(F)cc(N(CC(F)F)c3nc4nncn4c4ccc(F)c(F)c34)c2)CC1.CN(c1cccc(C#CC2(C)CC2)c1)c1nc2nncn2c2cc(CO)c(F)cc12.CN(c1cccc(C#CC2(C)CCCCC2)c1)c1nc2nncn2c2cc(Cl)ccc12.

What is the InChIKey of 8-chloro-N-methyl-N-[3-[2-(1-methylcyclohexyl)ethynyl]phenyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;N-(2,2-difluoroethyl)-6,7-difluoro-N-[3-fluoro-5-(4-fluoro-3,3-dimethylpent-1-ynyl)phenyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;N-(2,2-difluoroethyl)-6,7-difluoro-N-[3-fluoro-5-[2-(1-methylcyclopropyl)ethynyl]phenyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;N-(2,2-difluoroethyl)-N-[3-(3,3-dimethylbut-1-ynyl)-5-fluorophenyl]-6,7-difluoro-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;[7-fluoro-5-[N-methyl-3-[2-(1-methylcyclopropyl)ethynyl]anilino]-[1,2,4]triazolo[4,3-a]quinazolin-8-yl]methanol?

The InChIKey is HZYFXWSFLQCIMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24ClN5.C24H19F6N5.C23H16F5N5.C23H18F5N5.C23H20FN5O/c1-25(12-4-3-5-13-25)14-11-18-7-6-8-20(15-18)30(2)23-21-10-9-19(26)16-22(21)31-17-27-29-24(31)28-23;1-13(25)24(2,3)7-6-14-8-15(26)10-16(9-14)34(11-19(28)29)22-20-18(5-4-17(27)21(20)30)35-12-31-33-23(35)32-22;1-23(6-7-23)5-4-13-8-14(24)10-15(9-13)32(11-18(26)27)21-19-17(3-2-16(25)20(19)28)33-12-29-31-22(33)30-21;1-23(2,3)7-6-13-8-14(24)10-15(9-13)32(11-18(26)27)21-19-17(5-4-16(25)20(19)28)33-12-29-31-22(33)30-21;1-23(8-9-23)7-6-15-4-3-5-17(10-15)28(2)21-18-12-19(24)16(13-30)11-20(18)29-14-25-27-22(29)26-21/h6-10,15-17H,3-5,12-13H2,1-2H3;4-5,8-10,12-13,19H,11H2,1-3H3;2-3,8-10,12,18H,6-7,11H2,1H3;4-5,8-10,12,18H,11H2,1-3H3;3-5,10-12,14,30H,8-9,13H2,1-2H3.

What are the key properties of 8-chloro-N-methyl-N-[3-[2-(1-methylcyclohexyl)ethynyl]phenyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;N-(2,2-difluoroethyl)-6,7-difluoro-N-[3-fluoro-5-(4-fluoro-3,3-dimethylpent-1-ynyl)phenyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;N-(2,2-difluoroethyl)-6,7-difluoro-N-[3-fluoro-5-[2-(1-methylcyclopropyl)ethynyl]phenyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;N-(2,2-difluoroethyl)-N-[3-(3,3-dimethylbut-1-ynyl)-5-fluorophenyl]-6,7-difluoro-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;[7-fluoro-5-[N-methyl-3-[2-(1-methylcyclopropyl)ethynyl]anilino]-[1,2,4]triazolo[4,3-a]quinazolin-8-yl]methanol?

8-chloro-N-methyl-N-[3-[2-(1-methylcyclohexyl)ethynyl]phenyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;N-(2,2-difluoroethyl)-6,7-difluoro-N-[3-fluoro-5-(4-fluoro-3,3-dimethylpent-1-ynyl)phenyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;N-(2,2-difluoroethyl)-6,7-difluoro-N-[3-fluoro-5-[2-(1-methylcyclopropyl)ethynyl]phenyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;N-(2,2-difluoroethyl)-N-[3-(3,3-dimethylbut-1-ynyl)-5-fluorophenyl]-6,7-difluoro-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;[7-fluoro-5-[N-methyl-3-[2-(1-methylcyclopropyl)ethynyl]anilino]-[1,2,4]triazolo[4,3-a]quinazolin-8-yl]methanol has a molecular weight of 2239.67 g/mol, XLogP of 26.43, 18 rotatable bonds, 1 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for 8-chloro-N-methyl-N-[3-[2-(1-methylcyclohexyl)ethynyl]phenyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;N-(2,2-difluoroethyl)-6,7-difluoro-N-[3-fluoro-5-(4-fluoro-3,3-dimethylpent-1-ynyl)phenyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;N-(2,2-difluoroethyl)-6,7-difluoro-N-[3-fluoro-5-[2-(1-methylcyclopropyl)ethynyl]phenyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;N-(2,2-difluoroethyl)-N-[3-(3,3-dimethylbut-1-ynyl)-5-fluorophenyl]-6,7-difluoro-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;[7-fluoro-5-[N-methyl-3-[2-(1-methylcyclopropyl)ethynyl]anilino]-[1,2,4]triazolo[4,3-a]quinazolin-8-yl]methanol is sourced from PubChem (CID 167587682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).