5-[(S)-[[8-chloro-4-(2,2-dimethylpropylamino)-3-ethynylquinolin-6-yl]amino]-(6-fluoro-2-methyl-3-pyridinyl)methyl]-3-cyclopropyl-1,2-dihydrotriazole-4-carbonitrile

C29H30ClFN8 — CID 161423040

About 5-[(S)-[[8-chloro-4-(2,2-dimethylpropylamino)-3-ethynylquinolin-6-yl]amino]-(6-fluoro-2-methyl-3-pyridinyl)methyl]-3-cyclopropyl-1,2-dihydrotriazole-4-carbonitrile

5-[(S)-[[8-chloro-4-(2,2-dimethylpropylamino)-3-ethynylquinolin-6-yl]amino]-(6-fluoro-2-methyl-3-pyridinyl)methyl]-3-cyclopropyl-1,2-dihydrotriazole-4-carbonitrile (PubChem CID 161423040) has the molecular formula C29H30ClFN8 and a molecular weight of 545.07 g/mol. Its IUPAC name is 5-[(S)-[[8-chloro-4-(2,2-dimethylpropylamino)-3-ethynylquinolin-6-yl]amino]-(6-fluoro-2-methyl-3-pyridinyl)methyl]-3-cyclopropyl-1,2-dihydrotriazole-4-carbonitrile.

Molecular Properties

• Compound Name: 5-[(S)-[[8-chloro-4-(2,2-dimethylpropylamino)-3-ethynylquinolin-6-yl]amino]-(6-fluoro-2-methyl-3-pyridinyl)methyl]-3-cyclopropyl-1,2-dihydrotriazole-4-carbonitrile
• PubChem CID: 161423040
• Molecular Formula: C29H30ClFN8
• Molecular Weight: 545.07 g/mol
• Exact Mass: 544.23
• IUPAC Name: 5-[(S)-[[8-chloro-4-(2,2-dimethylpropylamino)-3-ethynylquinolin-6-yl]amino]-(6-fluoro-2-methyl-3-pyridinyl)methyl]-3-cyclopropyl-1,2-dihydrotriazole-4-carbonitrile
• SMILES: C#Cc1cnc2c(Cl)cc(N[C@H](C3=C(C#N)N(C4CC4)NN3)c3ccc(F)nc3C)cc2c1NCC(C)(C)C
• InChI: InChI=1S/C29H30ClFN8/c1-6-17-14-33-26-21(25(17)34-15-29(3,4)5)11-18(12-22(26)30)36-27(20-9-10-24(31)35-16(20)2)28-23(13-32)39(38-37-28)19-7-8-19/h1,9-12,14,19,27,36-38H,7-8,15H2,2-5H3,(H,33,34)/t27-/m0/s1
• InChIKey: PGBKGXZZYJDVAU-MHZLTWQESA-N
• XLogP: 5.55
• TPSA: 100.93 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	545.07
LogP ≤ 5	5.55
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[(S)-[[8-chloro-4-(2,2-dimethylpropylamino)-3-ethynylquinolin-6-yl]amino]-(6-fluoro-2-methyl-3-pyridinyl)methyl]-3-cyclopropyl-1,2-dihydrotriazole-4-carbonitrile?

The IUPAC name of 5-[(S)-[[8-chloro-4-(2,2-dimethylpropylamino)-3-ethynylquinolin-6-yl]amino]-(6-fluoro-2-methyl-3-pyridinyl)methyl]-3-cyclopropyl-1,2-dihydrotriazole-4-carbonitrile (CID 161423040) is 5-[(S)-[[8-chloro-4-(2,2-dimethylpropylamino)-3-ethynylquinolin-6-yl]amino]-(6-fluoro-2-methyl-3-pyridinyl)methyl]-3-cyclopropyl-1,2-dihydrotriazole-4-carbonitrile.

What is the SMILES notation for 5-[(S)-[[8-chloro-4-(2,2-dimethylpropylamino)-3-ethynylquinolin-6-yl]amino]-(6-fluoro-2-methyl-3-pyridinyl)methyl]-3-cyclopropyl-1,2-dihydrotriazole-4-carbonitrile?

The canonical SMILES for 5-[(S)-[[8-chloro-4-(2,2-dimethylpropylamino)-3-ethynylquinolin-6-yl]amino]-(6-fluoro-2-methyl-3-pyridinyl)methyl]-3-cyclopropyl-1,2-dihydrotriazole-4-carbonitrile is C#Cc1cnc2c(Cl)cc(N[C@H](C3=C(C#N)N(C4CC4)NN3)c3ccc(F)nc3C)cc2c1NCC(C)(C)C.

What is the InChIKey of 5-[(S)-[[8-chloro-4-(2,2-dimethylpropylamino)-3-ethynylquinolin-6-yl]amino]-(6-fluoro-2-methyl-3-pyridinyl)methyl]-3-cyclopropyl-1,2-dihydrotriazole-4-carbonitrile?

The InChIKey is PGBKGXZZYJDVAU-MHZLTWQESA-N. The full InChI is InChI=1S/C29H30ClFN8/c1-6-17-14-33-26-21(25(17)34-15-29(3,4)5)11-18(12-22(26)30)36-27(20-9-10-24(31)35-16(20)2)28-23(13-32)39(38-37-28)19-7-8-19/h1,9-12,14,19,27,36-38H,7-8,15H2,2-5H3,(H,33,34)/t27-/m0/s1.

What are the key properties of 5-[(S)-[[8-chloro-4-(2,2-dimethylpropylamino)-3-ethynylquinolin-6-yl]amino]-(6-fluoro-2-methyl-3-pyridinyl)methyl]-3-cyclopropyl-1,2-dihydrotriazole-4-carbonitrile?

5-[(S)-[[8-chloro-4-(2,2-dimethylpropylamino)-3-ethynylquinolin-6-yl]amino]-(6-fluoro-2-methyl-3-pyridinyl)methyl]-3-cyclopropyl-1,2-dihydrotriazole-4-carbonitrile has a molecular weight of 545.07 g/mol, XLogP of 5.55, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(S)-[[8-chloro-4-(2,2-dimethylpropylamino)-3-ethynylquinolin-6-yl]amino]-(6-fluoro-2-methyl-3-pyridinyl)methyl]-3-cyclopropyl-1,2-dihydrotriazole-4-carbonitrile is sourced from PubChem (CID 161423040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).