N-cyclopropyl-N-[3-(3,3-dimethylbut-1-ynyl)-5-fluorophenyl]-7-fluoro-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;N-cyclopropyl-7-fluoro-N-[3-fluoro-5-[2-(1-methylcyclopropyl)ethynyl]phenyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;N-[3-(4,4-difluoro-3,3-dimethylpent-1-ynyl)-5-fluorophenyl]-N-(2,2-difluoroethyl)-6,7-difluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;bis(N-(2,2-difluoroethyl)-N-[3-[2-(1-ethylcyclopropyl)ethynyl]-5-fluorophenyl]-6,7-difluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine)

C123H100F21N25 — CID 167663676

About N-cyclopropyl-N-[3-(3,3-dimethylbut-1-ynyl)-5-fluorophenyl]-7-fluoro-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;N-cyclopropyl-7-fluoro-N-[3-fluoro-5-[2-(1-methylcyclopropyl)ethynyl]phenyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;N-[3-(4,4-difluoro-3,3-dimethylpent-1-ynyl)-5-fluorophenyl]-N-(2,2-difluoroethyl)-6,7-difluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;bis(N-(2,2-difluoroethyl)-N-[3-[2-(1-ethylcyclopropyl)ethynyl]-5-fluorophenyl]-6,7-difluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine)

N-cyclopropyl-N-[3-(3,3-dimethylbut-1-ynyl)-5-fluorophenyl]-7-fluoro-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;N-cyclopropyl-7-fluoro-N-[3-fluoro-5-[2-(1-methylcyclopropyl)ethynyl]phenyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;N-[3-(4,4-difluoro-3,3-dimethylpent-1-ynyl)-5-fluorophenyl]-N-(2,2-difluoroethyl)-6,7-difluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;bis(N-(2,2-difluoroethyl)-N-[3-[2-(1-ethylcyclopropyl)ethynyl]-5-fluorophenyl]-6,7-difluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine) (PubChem CID 167663676) has the molecular formula C123H100F21N25 and a molecular weight of 2327.29 g/mol. Its IUPAC name is N-cyclopropyl-N-[3-(3,3-dimethylbut-1-ynyl)-5-fluorophenyl]-7-fluoro-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;N-cyclopropyl-7-fluoro-N-[3-fluoro-5-[2-(1-methylcyclopropyl)ethynyl]phenyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;N-[3-(4,4-difluoro-3,3-dimethylpent-1-ynyl)-5-fluorophenyl]-N-(2,2-difluoroethyl)-6,7-difluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;bis(N-(2,2-difluoroethyl)-N-[3-[2-(1-ethylcyclopropyl)ethynyl]-5-fluorophenyl]-6,7-difluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine).

Molecular Properties

• Compound Name: N-cyclopropyl-N-[3-(3,3-dimethylbut-1-ynyl)-5-fluorophenyl]-7-fluoro-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;N-cyclopropyl-7-fluoro-N-[3-fluoro-5-[2-(1-methylcyclopropyl)ethynyl]phenyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;N-[3-(4,4-difluoro-3,3-dimethylpent-1-ynyl)-5-fluorophenyl]-N-(2,2-difluoroethyl)-6,7-difluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;bis(N-(2,2-difluoroethyl)-N-[3-[2-(1-ethylcyclopropyl)ethynyl]-5-fluorophenyl]-6,7-difluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine)
• PubChem CID: 167663676
• Molecular Formula: C123H100F21N25
• Molecular Weight: 2327.29 g/mol
• Exact Mass: 2325.83
• IUPAC Name: N-cyclopropyl-N-[3-(3,3-dimethylbut-1-ynyl)-5-fluorophenyl]-7-fluoro-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;N-cyclopropyl-7-fluoro-N-[3-fluoro-5-[2-(1-methylcyclopropyl)ethynyl]phenyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;N-[3-(4,4-difluoro-3,3-dimethylpent-1-ynyl)-5-fluorophenyl]-N-(2,2-difluoroethyl)-6,7-difluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;bis(N-(2,2-difluoroethyl)-N-[3-[2-(1-ethylcyclopropyl)ethynyl]-5-fluorophenyl]-6,7-difluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine)
• SMILES: CC(C)(C)C#Cc1cc(F)cc(N(c2nc3nncn3c3ccc(F)cc23)C2CC2)c1.CC1(C#Cc2cc(F)cc(N(c3nc4nncn4c4ccc(F)cc34)C3CC3)c2)CC1.CCC1(C#Cc2cc(F)cc(N(CC(F)F)c3nc4nnc(C)n4c4ccc(F)c(F)c34)c2)CC1.CCC1(C#Cc2cc(F)cc(N(CC(F)F)c3nc4nnc(C)n4c4ccc(F)c(F)c34)c2)CC1.Cc1nnc2nc(N(CC(F)F)c3cc(F)cc(C#CC(C)(C)C(C)(F)F)c3)c3c(F)c(F)ccc3n12
• InChI: InChI=1S/C25H20F7N5.2C25H20F5N5.C24H19F2N5.C24H21F2N5/c1-13-34-35-23-33-22(20-18(37(13)23)6-5-17(27)21(20)30)36(12-19(28)29)16-10-14(9-15(26)11-16)7-8-24(2,3)25(4,31)32;2*1-3-25(8-9-25)7-6-15-10-16(26)12-17(11-15)34(13-20(28)29)23-21-19(5-4-18(27)22(21)30)35-14(2)32-33-24(35)31-23;1-24(8-9-24)7-6-15-10-17(26)12-19(11-15)31(18-3-4-18)22-20-13-16(25)2-5-21(20)30-14-27-29-23(30)28-22;1-24(2,3)9-8-15-10-17(26)12-19(11-15)31(18-5-6-18)22-20-13-16(25)4-7-21(20)30-14-27-29-23(30)28-22/h5-6,9-11,19H,12H2,1-4H3;2*4-5,10-12,20H,3,8-9,13H2,1-2H3;2,5,10-14,18H,3-4,8-9H2,1H3;4,7,10-14,18H,5-6H2,1-3H3
• InChIKey: SHYCYQLTYLAWOP-UHFFFAOYSA-N
• XLogP: 28.60
• TPSA: 231.60 Ų
• H-Bond Acceptors: 25
• Rotatable Bonds: 21
• Heavy Atoms: 169
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2327.29
LogP ≤ 5	28.60
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-cyclopropyl-N-[3-(3,3-dimethylbut-1-ynyl)-5-fluorophenyl]-7-fluoro-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;N-cyclopropyl-7-fluoro-N-[3-fluoro-5-[2-(1-methylcyclopropyl)ethynyl]phenyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;N-[3-(4,4-difluoro-3,3-dimethylpent-1-ynyl)-5-fluorophenyl]-N-(2,2-difluoroethyl)-6,7-difluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;bis(N-(2,2-difluoroethyl)-N-[3-[2-(1-ethylcyclopropyl)ethynyl]-5-fluorophenyl]-6,7-difluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine) (CID 167663676) is N-cyclopropyl-N-[3-(3,3-dimethylbut-1-ynyl)-5-fluorophenyl]-7-fluoro-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;N-cyclopropyl-7-fluoro-N-[3-fluoro-5-[2-(1-methylcyclopropyl)ethynyl]phenyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;N-[3-(4,4-difluoro-3,3-dimethylpent-1-ynyl)-5-fluorophenyl]-N-(2,2-difluoroethyl)-6,7-difluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;bis(N-(2,2-difluoroethyl)-N-[3-[2-(1-ethylcyclopropyl)ethynyl]-5-fluorophenyl]-6,7-difluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine).

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

The canonical SMILES for N-cyclopropyl-N-[3-(3,3-dimethylbut-1-ynyl)-5-fluorophenyl]-7-fluoro-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;N-cyclopropyl-7-fluoro-N-[3-fluoro-5-[2-(1-methylcyclopropyl)ethynyl]phenyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;N-[3-(4,4-difluoro-3,3-dimethylpent-1-ynyl)-5-fluorophenyl]-N-(2,2-difluoroethyl)-6,7-difluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;bis(N-(2,2-difluoroethyl)-N-[3-[2-(1-ethylcyclopropyl)ethynyl]-5-fluorophenyl]-6,7-difluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine) is CC(C)(C)C#Cc1cc(F)cc(N(c2nc3nncn3c3ccc(F)cc23)C2CC2)c1.CC1(C#Cc2cc(F)cc(N(c3nc4nncn4c4ccc(F)cc34)C3CC3)c2)CC1.CCC1(C#Cc2cc(F)cc(N(CC(F)F)c3nc4nnc(C)n4c4ccc(F)c(F)c34)c2)CC1.CCC1(C#Cc2cc(F)cc(N(CC(F)F)c3nc4nnc(C)n4c4ccc(F)c(F)c34)c2)CC1.Cc1nnc2nc(N(CC(F)F)c3cc(F)cc(C#CC(C)(C)C(C)(F)F)c3)c3c(F)c(F)ccc3n12.

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

The InChIKey is SHYCYQLTYLAWOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20F7N5.2C25H20F5N5.C24H19F2N5.C24H21F2N5/c1-13-34-35-23-33-22(20-18(37(13)23)6-5-17(27)21(20)30)36(12-19(28)29)16-10-14(9-15(26)11-16)7-8-24(2,3)25(4,31)32;2*1-3-25(8-9-25)7-6-15-10-16(26)12-17(11-15)34(13-20(28)29)23-21-19(5-4-18(27)22(21)30)35-14(2)32-33-24(35)31-23;1-24(8-9-24)7-6-15-10-17(26)12-19(11-15)31(18-3-4-18)22-20-13-16(25)2-5-21(20)30-14-27-29-23(30)28-22;1-24(2,3)9-8-15-10-17(26)12-19(11-15)31(18-5-6-18)22-20-13-16(25)4-7-21(20)30-14-27-29-23(30)28-22/h5-6,9-11,19H,12H2,1-4H3;2*4-5,10-12,20H,3,8-9,13H2,1-2H3;2,5,10-14,18H,3-4,8-9H2,1H3;4,7,10-14,18H,5-6H2,1-3H3.

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

N-cyclopropyl-N-[3-(3,3-dimethylbut-1-ynyl)-5-fluorophenyl]-7-fluoro-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;N-cyclopropyl-7-fluoro-N-[3-fluoro-5-[2-(1-methylcyclopropyl)ethynyl]phenyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;N-[3-(4,4-difluoro-3,3-dimethylpent-1-ynyl)-5-fluorophenyl]-N-(2,2-difluoroethyl)-6,7-difluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;bis(N-(2,2-difluoroethyl)-N-[3-[2-(1-ethylcyclopropyl)ethynyl]-5-fluorophenyl]-6,7-difluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine) has a molecular weight of 2327.29 g/mol, XLogP of 28.60, 21 rotatable bonds, 0 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for N-cyclopropyl-N-[3-(3,3-dimethylbut-1-ynyl)-5-fluorophenyl]-7-fluoro-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;N-cyclopropyl-7-fluoro-N-[3-fluoro-5-[2-(1-methylcyclopropyl)ethynyl]phenyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;N-[3-(4,4-difluoro-3,3-dimethylpent-1-ynyl)-5-fluorophenyl]-N-(2,2-difluoroethyl)-6,7-difluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine;bis(N-(2,2-difluoroethyl)-N-[3-[2-(1-ethylcyclopropyl)ethynyl]-5-fluorophenyl]-6,7-difluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine) is sourced from PubChem (CID 167663676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).