4-(2,2-dimethylpropylamino)-6-[[[1-(1-methylcyclopropyl)triazol-4-yl]-(1-methylindazol-4-yl)methyl]amino]quinoline-3,8-dicarbonitrile

C31H32N10 — CID 134197133

About 4-(2,2-dimethylpropylamino)-6-[[[1-(1-methylcyclopropyl)triazol-4-yl]-(1-methylindazol-4-yl)methyl]amino]quinoline-3,8-dicarbonitrile

4-(2,2-dimethylpropylamino)-6-[[[1-(1-methylcyclopropyl)triazol-4-yl]-(1-methylindazol-4-yl)methyl]amino]quinoline-3,8-dicarbonitrile (PubChem CID 134197133) has the molecular formula C31H32N10 and a molecular weight of 544.67 g/mol. Its IUPAC name is 4-(2,2-dimethylpropylamino)-6-[[[1-(1-methylcyclopropyl)triazol-4-yl]-(1-methylindazol-4-yl)methyl]amino]quinoline-3,8-dicarbonitrile.

Molecular Properties

• Compound Name: 4-(2,2-dimethylpropylamino)-6-[[[1-(1-methylcyclopropyl)triazol-4-yl]-(1-methylindazol-4-yl)methyl]amino]quinoline-3,8-dicarbonitrile
• PubChem CID: 134197133
• Molecular Formula: C31H32N10
• Molecular Weight: 544.67 g/mol
• Exact Mass: 544.28
• IUPAC Name: 4-(2,2-dimethylpropylamino)-6-[[[1-(1-methylcyclopropyl)triazol-4-yl]-(1-methylindazol-4-yl)methyl]amino]quinoline-3,8-dicarbonitrile
• SMILES: Cn1ncc2c(C(Nc3cc(C#N)c4ncc(C#N)c(NCC(C)(C)C)c4c3)c3cn(C4(C)CC4)nn3)cccc21
• InChI: InChI=1S/C31H32N10/c1-30(2,3)18-35-28-20(14-33)15-34-27-19(13-32)11-21(12-23(27)28)37-29(25-17-41(39-38-25)31(4)9-10-31)22-7-6-8-26-24(22)16-36-40(26)5/h6-8,11-12,15-17,29,37H,9-10,18H2,1-5H3,(H,34,35)
• InChIKey: CHVUZXOOCVFSSW-UHFFFAOYSA-N
• XLogP: 5.62
• TPSA: 133.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	544.67
LogP ≤ 5	5.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of 4-(2,2-dimethylpropylamino)-6-[[[1-(1-methylcyclopropyl)triazol-4-yl]-(1-methylindazol-4-yl)methyl]amino]quinoline-3,8-dicarbonitrile (CID 134197133) is 4-(2,2-dimethylpropylamino)-6-[[[1-(1-methylcyclopropyl)triazol-4-yl]-(1-methylindazol-4-yl)methyl]amino]quinoline-3,8-dicarbonitrile.

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

The canonical SMILES for 4-(2,2-dimethylpropylamino)-6-[[[1-(1-methylcyclopropyl)triazol-4-yl]-(1-methylindazol-4-yl)methyl]amino]quinoline-3,8-dicarbonitrile is Cn1ncc2c(C(Nc3cc(C#N)c4ncc(C#N)c(NCC(C)(C)C)c4c3)c3cn(C4(C)CC4)nn3)cccc21.

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

The InChIKey is CHVUZXOOCVFSSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32N10/c1-30(2,3)18-35-28-20(14-33)15-34-27-19(13-32)11-21(12-23(27)28)37-29(25-17-41(39-38-25)31(4)9-10-31)22-7-6-8-26-24(22)16-36-40(26)5/h6-8,11-12,15-17,29,37H,9-10,18H2,1-5H3,(H,34,35).

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

4-(2,2-dimethylpropylamino)-6-[[[1-(1-methylcyclopropyl)triazol-4-yl]-(1-methylindazol-4-yl)methyl]amino]quinoline-3,8-dicarbonitrile has a molecular weight of 544.67 g/mol, XLogP of 5.62, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(2,2-dimethylpropylamino)-6-[[[1-(1-methylcyclopropyl)triazol-4-yl]-(1-methylindazol-4-yl)methyl]amino]quinoline-3,8-dicarbonitrile is sourced from PubChem (CID 134197133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).