1-[5-[(S)-[[8-chloro-4-(2,2-dimethylpropylamino)-3-ethynylquinolin-6-yl]amino]-isoquinolin-5-ylmethyl]-1,2-dihydrotriazol-3-yl]cyclopropane-1-carbonitrile

C32H31ClN8 — CID 159864300

About 1-[5-[(S)-[[8-chloro-4-(2,2-dimethylpropylamino)-3-ethynylquinolin-6-yl]amino]-isoquinolin-5-ylmethyl]-1,2-dihydrotriazol-3-yl]cyclopropane-1-carbonitrile

1-[5-[(S)-[[8-chloro-4-(2,2-dimethylpropylamino)-3-ethynylquinolin-6-yl]amino]-isoquinolin-5-ylmethyl]-1,2-dihydrotriazol-3-yl]cyclopropane-1-carbonitrile (PubChem CID 159864300) has the molecular formula C32H31ClN8 and a molecular weight of 563.11 g/mol. Its IUPAC name is 1-[5-[(S)-[[8-chloro-4-(2,2-dimethylpropylamino)-3-ethynylquinolin-6-yl]amino]-isoquinolin-5-ylmethyl]-1,2-dihydrotriazol-3-yl]cyclopropane-1-carbonitrile.

Molecular Properties

• Compound Name: 1-[5-[(S)-[[8-chloro-4-(2,2-dimethylpropylamino)-3-ethynylquinolin-6-yl]amino]-isoquinolin-5-ylmethyl]-1,2-dihydrotriazol-3-yl]cyclopropane-1-carbonitrile
• PubChem CID: 159864300
• Molecular Formula: C32H31ClN8
• Molecular Weight: 563.11 g/mol
• Exact Mass: 562.24
• IUPAC Name: 1-[5-[(S)-[[8-chloro-4-(2,2-dimethylpropylamino)-3-ethynylquinolin-6-yl]amino]-isoquinolin-5-ylmethyl]-1,2-dihydrotriazol-3-yl]cyclopropane-1-carbonitrile
• SMILES: C#Cc1cnc2c(Cl)cc(N[C@H](C3=CN(C4(C#N)CC4)NN3)c3cccc4cnccc34)cc2c1NCC(C)(C)C
• InChI: InChI=1S/C32H31ClN8/c1-5-20-16-36-29-25(28(20)37-19-31(2,3)4)13-22(14-26(29)33)38-30(24-8-6-7-21-15-35-12-9-23(21)24)27-17-41(40-39-27)32(18-34)10-11-32/h1,6-9,12-17,30,38-40H,10-11,19H2,2-4H3,(H,36,37)/t30-/m0/s1
• InChIKey: FXHITVPKZWRDOV-PMERELPUSA-N
• XLogP: 6.25
• TPSA: 100.93 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	563.11
LogP ≤ 5	6.25
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[5-[(S)-[[8-chloro-4-(2,2-dimethylpropylamino)-3-ethynylquinolin-6-yl]amino]-isoquinolin-5-ylmethyl]-1,2-dihydrotriazol-3-yl]cyclopropane-1-carbonitrile?

The IUPAC name of 1-[5-[(S)-[[8-chloro-4-(2,2-dimethylpropylamino)-3-ethynylquinolin-6-yl]amino]-isoquinolin-5-ylmethyl]-1,2-dihydrotriazol-3-yl]cyclopropane-1-carbonitrile (CID 159864300) is 1-[5-[(S)-[[8-chloro-4-(2,2-dimethylpropylamino)-3-ethynylquinolin-6-yl]amino]-isoquinolin-5-ylmethyl]-1,2-dihydrotriazol-3-yl]cyclopropane-1-carbonitrile.

What is the SMILES notation for 1-[5-[(S)-[[8-chloro-4-(2,2-dimethylpropylamino)-3-ethynylquinolin-6-yl]amino]-isoquinolin-5-ylmethyl]-1,2-dihydrotriazol-3-yl]cyclopropane-1-carbonitrile?

The canonical SMILES for 1-[5-[(S)-[[8-chloro-4-(2,2-dimethylpropylamino)-3-ethynylquinolin-6-yl]amino]-isoquinolin-5-ylmethyl]-1,2-dihydrotriazol-3-yl]cyclopropane-1-carbonitrile is C#Cc1cnc2c(Cl)cc(N[C@H](C3=CN(C4(C#N)CC4)NN3)c3cccc4cnccc34)cc2c1NCC(C)(C)C.

What is the InChIKey of 1-[5-[(S)-[[8-chloro-4-(2,2-dimethylpropylamino)-3-ethynylquinolin-6-yl]amino]-isoquinolin-5-ylmethyl]-1,2-dihydrotriazol-3-yl]cyclopropane-1-carbonitrile?

The InChIKey is FXHITVPKZWRDOV-PMERELPUSA-N. The full InChI is InChI=1S/C32H31ClN8/c1-5-20-16-36-29-25(28(20)37-19-31(2,3)4)13-22(14-26(29)33)38-30(24-8-6-7-21-15-35-12-9-23(21)24)27-17-41(40-39-27)32(18-34)10-11-32/h1,6-9,12-17,30,38-40H,10-11,19H2,2-4H3,(H,36,37)/t30-/m0/s1.

What are the key properties of 1-[5-[(S)-[[8-chloro-4-(2,2-dimethylpropylamino)-3-ethynylquinolin-6-yl]amino]-isoquinolin-5-ylmethyl]-1,2-dihydrotriazol-3-yl]cyclopropane-1-carbonitrile?

1-[5-[(S)-[[8-chloro-4-(2,2-dimethylpropylamino)-3-ethynylquinolin-6-yl]amino]-isoquinolin-5-ylmethyl]-1,2-dihydrotriazol-3-yl]cyclopropane-1-carbonitrile has a molecular weight of 563.11 g/mol, XLogP of 6.25, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-[(S)-[[8-chloro-4-(2,2-dimethylpropylamino)-3-ethynylquinolin-6-yl]amino]-isoquinolin-5-ylmethyl]-1,2-dihydrotriazol-3-yl]cyclopropane-1-carbonitrile is sourced from PubChem (CID 159864300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).