8-chloro-6-[[(S)-(1-cyclopropyltriazol-4-yl)-(6-fluoro-2-methyl-3-pyridinyl)methyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3-carbonitrile

C27H28ClFN8 — CID 134196623

About 8-chloro-6-[[(S)-(1-cyclopropyltriazol-4-yl)-(6-fluoro-2-methyl-3-pyridinyl)methyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3-carbonitrile

8-chloro-6-[[(S)-(1-cyclopropyltriazol-4-yl)-(6-fluoro-2-methyl-3-pyridinyl)methyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3-carbonitrile (PubChem CID 134196623) has the molecular formula C27H28ClFN8 and a molecular weight of 519.03 g/mol. Its IUPAC name is 8-chloro-6-[[(S)-(1-cyclopropyltriazol-4-yl)-(6-fluoro-2-methyl-3-pyridinyl)methyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3-carbonitrile.

Molecular Properties

• Compound Name: 8-chloro-6-[[(S)-(1-cyclopropyltriazol-4-yl)-(6-fluoro-2-methyl-3-pyridinyl)methyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3-carbonitrile
• PubChem CID: 134196623
• Molecular Formula: C27H28ClFN8
• Molecular Weight: 519.03 g/mol
• Exact Mass: 518.21
• IUPAC Name: 8-chloro-6-[[(S)-(1-cyclopropyltriazol-4-yl)-(6-fluoro-2-methyl-3-pyridinyl)methyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3-carbonitrile
• SMILES: Cc1nc(F)ccc1[C@H](Nc1cc(Cl)c2ncc(C#N)c(NCC(C)(C)C)c2c1)c1cn(C2CC2)nn1
• InChI: InChI=1S/C27H28ClFN8/c1-15-19(7-8-23(29)33-15)26(22-13-37(36-35-22)18-5-6-18)34-17-9-20-24(32-14-27(2,3)4)16(11-30)12-31-25(20)21(28)10-17/h7-10,12-13,18,26,34H,5-6,14H2,1-4H3,(H,31,32)/t26-/m0/s1
• InChIKey: PLBDBDMNYSKVHK-SANMLTNESA-N
• XLogP: 6.19
• TPSA: 104.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	519.03
LogP ≤ 5	6.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 8-chloro-6-[[(S)-(1-cyclopropyltriazol-4-yl)-(6-fluoro-2-methyl-3-pyridinyl)methyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3-carbonitrile (CID 134196623) is 8-chloro-6-[[(S)-(1-cyclopropyltriazol-4-yl)-(6-fluoro-2-methyl-3-pyridinyl)methyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3-carbonitrile.

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

The canonical SMILES for 8-chloro-6-[[(S)-(1-cyclopropyltriazol-4-yl)-(6-fluoro-2-methyl-3-pyridinyl)methyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3-carbonitrile is Cc1nc(F)ccc1[C@H](Nc1cc(Cl)c2ncc(C#N)c(NCC(C)(C)C)c2c1)c1cn(C2CC2)nn1.

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

The InChIKey is PLBDBDMNYSKVHK-SANMLTNESA-N. The full InChI is InChI=1S/C27H28ClFN8/c1-15-19(7-8-23(29)33-15)26(22-13-37(36-35-22)18-5-6-18)34-17-9-20-24(32-14-27(2,3)4)16(11-30)12-31-25(20)21(28)10-17/h7-10,12-13,18,26,34H,5-6,14H2,1-4H3,(H,31,32)/t26-/m0/s1.

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

8-chloro-6-[[(S)-(1-cyclopropyltriazol-4-yl)-(6-fluoro-2-methyl-3-pyridinyl)methyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3-carbonitrile has a molecular weight of 519.03 g/mol, XLogP of 6.19, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 8-chloro-6-[[(S)-(1-cyclopropyltriazol-4-yl)-(6-fluoro-2-methyl-3-pyridinyl)methyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3-carbonitrile is sourced from PubChem (CID 134196623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).