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

C27H30ClFN8 — CID 134197227

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

6-[[(1-tert-butyltriazol-4-yl)-deuterio-(6-fluoro-3-pyridinyl)methyl]amino]-8-chloro-4-(2,2-dimethylpropylamino)quinoline-3-carbonitrile (PubChem CID 134197227) has the molecular formula C27H30ClFN8 and a molecular weight of 522.05 g/mol. Its IUPAC name is 6-[[(1-tert-butyltriazol-4-yl)-deuterio-(6-fluoro-3-pyridinyl)methyl]amino]-8-chloro-4-(2,2-dimethylpropylamino)quinoline-3-carbonitrile.

Molecular Properties

• Compound Name: 6-[[(1-tert-butyltriazol-4-yl)-deuterio-(6-fluoro-3-pyridinyl)methyl]amino]-8-chloro-4-(2,2-dimethylpropylamino)quinoline-3-carbonitrile
• PubChem CID: 134197227
• Molecular Formula: C27H30ClFN8
• Molecular Weight: 522.05 g/mol
• Exact Mass: 521.23
• IUPAC Name: 6-[[(1-tert-butyltriazol-4-yl)-deuterio-(6-fluoro-3-pyridinyl)methyl]amino]-8-chloro-4-(2,2-dimethylpropylamino)quinoline-3-carbonitrile
• SMILES: [2H]C(Nc1cc(Cl)c2ncc(C#N)c(NCC(C)(C)C)c2c1)(c1ccc(F)nc1)c1cn(C(C)(C)C)nn1
• InChI: InChI=1S/C27H30ClFN8/c1-26(2,3)15-33-23-17(11-30)13-32-25-19(23)9-18(10-20(25)28)34-24(16-7-8-22(29)31-12-16)21-14-37(36-35-21)27(4,5)6/h7-10,12-14,24,34H,15H2,1-6H3,(H,32,33)/i24D
• InChIKey: SWWXDKHRCLPWBY-CORJAIEOSA-N
• XLogP: 6.30
• TPSA: 104.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	522.05
LogP ≤ 5	6.30
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 6-[[(1-tert-butyltriazol-4-yl)-deuterio-(6-fluoro-3-pyridinyl)methyl]amino]-8-chloro-4-(2,2-dimethylpropylamino)quinoline-3-carbonitrile?

The IUPAC name of 6-[[(1-tert-butyltriazol-4-yl)-deuterio-(6-fluoro-3-pyridinyl)methyl]amino]-8-chloro-4-(2,2-dimethylpropylamino)quinoline-3-carbonitrile (CID 134197227) is 6-[[(1-tert-butyltriazol-4-yl)-deuterio-(6-fluoro-3-pyridinyl)methyl]amino]-8-chloro-4-(2,2-dimethylpropylamino)quinoline-3-carbonitrile.

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

The canonical SMILES for 6-[[(1-tert-butyltriazol-4-yl)-deuterio-(6-fluoro-3-pyridinyl)methyl]amino]-8-chloro-4-(2,2-dimethylpropylamino)quinoline-3-carbonitrile is [2H]C(Nc1cc(Cl)c2ncc(C#N)c(NCC(C)(C)C)c2c1)(c1ccc(F)nc1)c1cn(C(C)(C)C)nn1.

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

The InChIKey is SWWXDKHRCLPWBY-CORJAIEOSA-N. The full InChI is InChI=1S/C27H30ClFN8/c1-26(2,3)15-33-23-17(11-30)13-32-25-19(23)9-18(10-20(25)28)34-24(16-7-8-22(29)31-12-16)21-14-37(36-35-21)27(4,5)6/h7-10,12-14,24,34H,15H2,1-6H3,(H,32,33)/i24D.

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

6-[[(1-tert-butyltriazol-4-yl)-deuterio-(6-fluoro-3-pyridinyl)methyl]amino]-8-chloro-4-(2,2-dimethylpropylamino)quinoline-3-carbonitrile has a molecular weight of 522.05 g/mol, XLogP of 6.30, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[(1-tert-butyltriazol-4-yl)-deuterio-(6-fluoro-3-pyridinyl)methyl]amino]-8-chloro-4-(2,2-dimethylpropylamino)quinoline-3-carbonitrile is sourced from PubChem (CID 134197227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).