8-chloro-6-[[(1-cyclopropyltriazol-4-yl)-(1-methylpyrrolo[2,3-b]pyridin-4-yl)methyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3-carbonitrile

C29H30ClN9 — CID 134197329

About 8-chloro-6-[[(1-cyclopropyltriazol-4-yl)-(1-methylpyrrolo[2,3-b]pyridin-4-yl)methyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3-carbonitrile

8-chloro-6-[[(1-cyclopropyltriazol-4-yl)-(1-methylpyrrolo[2,3-b]pyridin-4-yl)methyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3-carbonitrile (PubChem CID 134197329) has the molecular formula C29H30ClN9 and a molecular weight of 540.08 g/mol. Its IUPAC name is 8-chloro-6-[[(1-cyclopropyltriazol-4-yl)-(1-methylpyrrolo[2,3-b]pyridin-4-yl)methyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3-carbonitrile.

Molecular Properties

• Compound Name: 8-chloro-6-[[(1-cyclopropyltriazol-4-yl)-(1-methylpyrrolo[2,3-b]pyridin-4-yl)methyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3-carbonitrile
• PubChem CID: 134197329
• Molecular Formula: C29H30ClN9
• Molecular Weight: 540.08 g/mol
• Exact Mass: 539.23
• IUPAC Name: 8-chloro-6-[[(1-cyclopropyltriazol-4-yl)-(1-methylpyrrolo[2,3-b]pyridin-4-yl)methyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3-carbonitrile
• SMILES: Cn1ccc2c(C(Nc3cc(Cl)c4ncc(C#N)c(NCC(C)(C)C)c4c3)c3cn(C4CC4)nn3)ccnc21
• InChI: InChI=1S/C29H30ClN9/c1-29(2,3)16-34-25-17(13-31)14-33-26-22(25)11-18(12-23(26)30)35-27(24-15-39(37-36-24)19-5-6-19)20-7-9-32-28-21(20)8-10-38(28)4/h7-12,14-15,19,27,35H,5-6,16H2,1-4H3,(H,33,34)
• InChIKey: YYUFTCHOBMGYIF-UHFFFAOYSA-N
• XLogP: 6.23
• TPSA: 109.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.08
LogP ≤ 5	6.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 8-chloro-6-[[(1-cyclopropyltriazol-4-yl)-(1-methylpyrrolo[2,3-b]pyridin-4-yl)methyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3-carbonitrile (CID 134197329) is 8-chloro-6-[[(1-cyclopropyltriazol-4-yl)-(1-methylpyrrolo[2,3-b]pyridin-4-yl)methyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3-carbonitrile.

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

The canonical SMILES for 8-chloro-6-[[(1-cyclopropyltriazol-4-yl)-(1-methylpyrrolo[2,3-b]pyridin-4-yl)methyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3-carbonitrile is Cn1ccc2c(C(Nc3cc(Cl)c4ncc(C#N)c(NCC(C)(C)C)c4c3)c3cn(C4CC4)nn3)ccnc21.

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

The InChIKey is YYUFTCHOBMGYIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30ClN9/c1-29(2,3)16-34-25-17(13-31)14-33-26-22(25)11-18(12-23(26)30)35-27(24-15-39(37-36-24)19-5-6-19)20-7-9-32-28-21(20)8-10-38(28)4/h7-12,14-15,19,27,35H,5-6,16H2,1-4H3,(H,33,34).

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

8-chloro-6-[[(1-cyclopropyltriazol-4-yl)-(1-methylpyrrolo[2,3-b]pyridin-4-yl)methyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3-carbonitrile has a molecular weight of 540.08 g/mol, XLogP of 6.23, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 8-chloro-6-[[(1-cyclopropyltriazol-4-yl)-(1-methylpyrrolo[2,3-b]pyridin-4-yl)methyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3-carbonitrile is sourced from PubChem (CID 134197329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).