6-[[(S)-[1-(1-cyanocyclopropyl)triazol-4-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3,8-dicarbonitrile

C29H27FN10 — CID 134197206

About 6-[[(S)-[1-(1-cyanocyclopropyl)triazol-4-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3,8-dicarbonitrile

6-[[(S)-[1-(1-cyanocyclopropyl)triazol-4-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3,8-dicarbonitrile (PubChem CID 134197206) has the molecular formula C29H27FN10 and a molecular weight of 534.60 g/mol. Its IUPAC name is 6-[[(S)-[1-(1-cyanocyclopropyl)triazol-4-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3,8-dicarbonitrile.

Molecular Properties

• Compound Name: 6-[[(S)-[1-(1-cyanocyclopropyl)triazol-4-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3,8-dicarbonitrile
• PubChem CID: 134197206
• Molecular Formula: C29H27FN10
• Molecular Weight: 534.60 g/mol
• Exact Mass: 534.24
• IUPAC Name: 6-[[(S)-[1-(1-cyanocyclopropyl)triazol-4-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3,8-dicarbonitrile
• SMILES: Cc1nc(F)ccc1[C@H](Nc1cc(C#N)c2ncc(C#N)c(NCC(C)(C)C)c2c1)c1cn(C2(C#N)CC2)nn1
• InChI: InChI=1S/C29H27FN10/c1-17-21(5-6-24(30)36-17)27(23-14-40(39-38-23)29(15-33)7-8-29)37-20-9-18(11-31)25-22(10-20)26(19(12-32)13-34-25)35-16-28(2,3)4/h5-6,9-10,13-14,27,37H,7-8,16H2,1-4H3,(H,34,35)/t27-/m0/s1
• InChIKey: OTNNPTLBMWQMIM-MHZLTWQESA-N
• XLogP: 5.08
• TPSA: 151.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.60
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 6-[[(S)-[1-(1-cyanocyclopropyl)triazol-4-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3,8-dicarbonitrile (CID 134197206) is 6-[[(S)-[1-(1-cyanocyclopropyl)triazol-4-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3,8-dicarbonitrile.

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

The canonical SMILES for 6-[[(S)-[1-(1-cyanocyclopropyl)triazol-4-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3,8-dicarbonitrile is Cc1nc(F)ccc1[C@H](Nc1cc(C#N)c2ncc(C#N)c(NCC(C)(C)C)c2c1)c1cn(C2(C#N)CC2)nn1.

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

The InChIKey is OTNNPTLBMWQMIM-MHZLTWQESA-N. The full InChI is InChI=1S/C29H27FN10/c1-17-21(5-6-24(30)36-17)27(23-14-40(39-38-23)29(15-33)7-8-29)37-20-9-18(11-31)25-22(10-20)26(19(12-32)13-34-25)35-16-28(2,3)4/h5-6,9-10,13-14,27,37H,7-8,16H2,1-4H3,(H,34,35)/t27-/m0/s1.

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

6-[[(S)-[1-(1-cyanocyclopropyl)triazol-4-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3,8-dicarbonitrile has a molecular weight of 534.60 g/mol, XLogP of 5.08, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[(S)-[1-(1-cyanocyclopropyl)triazol-4-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3,8-dicarbonitrile is sourced from PubChem (CID 134197206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).