8-chloro-6-N-[(S)-[3-(2-cyclopropylpropan-2-yl)-1,2-dihydrotriazol-5-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine

C31H37ClFN7 — CID 159330758

About 8-chloro-6-N-[(S)-[3-(2-cyclopropylpropan-2-yl)-1,2-dihydrotriazol-5-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine

8-chloro-6-N-[(S)-[3-(2-cyclopropylpropan-2-yl)-1,2-dihydrotriazol-5-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine (PubChem CID 159330758) has the molecular formula C31H37ClFN7 and a molecular weight of 562.14 g/mol. Its IUPAC name is 8-chloro-6-N-[(S)-[3-(2-cyclopropylpropan-2-yl)-1,2-dihydrotriazol-5-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine.

Molecular Properties

• Compound Name: 8-chloro-6-N-[(S)-[3-(2-cyclopropylpropan-2-yl)-1,2-dihydrotriazol-5-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine
• PubChem CID: 159330758
• Molecular Formula: C31H37ClFN7
• Molecular Weight: 562.14 g/mol
• Exact Mass: 561.28
• IUPAC Name: 8-chloro-6-N-[(S)-[3-(2-cyclopropylpropan-2-yl)-1,2-dihydrotriazol-5-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine
• SMILES: C#Cc1cnc2c(Cl)cc(N[C@H](C3=CN(C(C)(C)C4CC4)NN3)c3ccc(F)nc3C)cc2c1NCC(C)(C)C
• InChI: InChI=1S/C31H37ClFN7/c1-8-19-15-34-28-23(27(19)35-17-30(3,4)5)13-21(14-24(28)32)37-29(22-11-12-26(33)36-18(22)2)25-16-40(39-38-25)31(6,7)20-9-10-20/h1,11-16,20,29,37-39H,9-10,17H2,2-7H3,(H,34,35)/t29-/m0/s1
• InChIKey: TUHYOXFKJHKIED-LJAQVGFWSA-N
• XLogP: 6.68
• TPSA: 77.14 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.14
LogP ≤ 5	6.68
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

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 8-chloro-6-N-[(S)-[3-(2-cyclopropylpropan-2-yl)-1,2-dihydrotriazol-5-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine?

The IUPAC name of 8-chloro-6-N-[(S)-[3-(2-cyclopropylpropan-2-yl)-1,2-dihydrotriazol-5-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine (CID 159330758) is 8-chloro-6-N-[(S)-[3-(2-cyclopropylpropan-2-yl)-1,2-dihydrotriazol-5-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine.

What is the SMILES notation for 8-chloro-6-N-[(S)-[3-(2-cyclopropylpropan-2-yl)-1,2-dihydrotriazol-5-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine?

The canonical SMILES for 8-chloro-6-N-[(S)-[3-(2-cyclopropylpropan-2-yl)-1,2-dihydrotriazol-5-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine is C#Cc1cnc2c(Cl)cc(N[C@H](C3=CN(C(C)(C)C4CC4)NN3)c3ccc(F)nc3C)cc2c1NCC(C)(C)C.

What is the InChIKey of 8-chloro-6-N-[(S)-[3-(2-cyclopropylpropan-2-yl)-1,2-dihydrotriazol-5-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine?

The InChIKey is TUHYOXFKJHKIED-LJAQVGFWSA-N. The full InChI is InChI=1S/C31H37ClFN7/c1-8-19-15-34-28-23(27(19)35-17-30(3,4)5)13-21(14-24(28)32)37-29(22-11-12-26(33)36-18(22)2)25-16-40(39-38-25)31(6,7)20-9-10-20/h1,11-16,20,29,37-39H,9-10,17H2,2-7H3,(H,34,35)/t29-/m0/s1.

What are the key properties of 8-chloro-6-N-[(S)-[3-(2-cyclopropylpropan-2-yl)-1,2-dihydrotriazol-5-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine?

8-chloro-6-N-[(S)-[3-(2-cyclopropylpropan-2-yl)-1,2-dihydrotriazol-5-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine has a molecular weight of 562.14 g/mol, XLogP of 6.68, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 8-chloro-6-N-[(S)-[3-(2-cyclopropylpropan-2-yl)-1,2-dihydrotriazol-5-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]-4-N-(2,2-dimethylpropyl)-3-ethynylquinoline-4,6-diamine is sourced from PubChem (CID 159330758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).