4-(2,2-dimethylpropylamino)-6-[[(S)-[1-(1-fluoropropan-2-yl)triazol-4-yl]-quinolin-5-ylmethyl]amino]quinoline-3,8-dicarbonitrile

C31H30FN9 — CID 166646271

About 4-(2,2-dimethylpropylamino)-6-[[(S)-[1-(1-fluoropropan-2-yl)triazol-4-yl]-quinolin-5-ylmethyl]amino]quinoline-3,8-dicarbonitrile

4-(2,2-dimethylpropylamino)-6-[[(S)-[1-(1-fluoropropan-2-yl)triazol-4-yl]-quinolin-5-ylmethyl]amino]quinoline-3,8-dicarbonitrile (PubChem CID 166646271) has the molecular formula C31H30FN9 and a molecular weight of 547.64 g/mol. Its IUPAC name is 4-(2,2-dimethylpropylamino)-6-[[(S)-[1-(1-fluoropropan-2-yl)triazol-4-yl]-quinolin-5-ylmethyl]amino]quinoline-3,8-dicarbonitrile.

Molecular Properties

• Compound Name: 4-(2,2-dimethylpropylamino)-6-[[(S)-[1-(1-fluoropropan-2-yl)triazol-4-yl]-quinolin-5-ylmethyl]amino]quinoline-3,8-dicarbonitrile
• PubChem CID: 166646271
• Molecular Formula: C31H30FN9
• Molecular Weight: 547.64 g/mol
• Exact Mass: 547.26
• IUPAC Name: 4-(2,2-dimethylpropylamino)-6-[[(S)-[1-(1-fluoropropan-2-yl)triazol-4-yl]-quinolin-5-ylmethyl]amino]quinoline-3,8-dicarbonitrile
• SMILES: CC(CF)n1cc([C@@H](Nc2cc(C#N)c3ncc(C#N)c(NCC(C)(C)C)c3c2)c2cccc3ncccc23)nn1
• InChI: InChI=1S/C31H30FN9/c1-19(13-32)41-17-27(39-40-41)30(24-7-5-9-26-23(24)8-6-10-35-26)38-22-11-20(14-33)28-25(12-22)29(21(15-34)16-36-28)37-18-31(2,3)4/h5-12,16-17,19,30,38H,13,18H2,1-4H3,(H,36,37)/t19?,30-/m0/s1
• InChIKey: GBWBNQATJXWBKJ-VLNPTFRDSA-N
• XLogP: 6.31
• TPSA: 128.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	547.64
LogP ≤ 5	6.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 4-(2,2-dimethylpropylamino)-6-[[(S)-[1-(1-fluoropropan-2-yl)triazol-4-yl]-quinolin-5-ylmethyl]amino]quinoline-3,8-dicarbonitrile?

The IUPAC name of 4-(2,2-dimethylpropylamino)-6-[[(S)-[1-(1-fluoropropan-2-yl)triazol-4-yl]-quinolin-5-ylmethyl]amino]quinoline-3,8-dicarbonitrile (CID 166646271) is 4-(2,2-dimethylpropylamino)-6-[[(S)-[1-(1-fluoropropan-2-yl)triazol-4-yl]-quinolin-5-ylmethyl]amino]quinoline-3,8-dicarbonitrile.

What is the SMILES notation for 4-(2,2-dimethylpropylamino)-6-[[(S)-[1-(1-fluoropropan-2-yl)triazol-4-yl]-quinolin-5-ylmethyl]amino]quinoline-3,8-dicarbonitrile?

The canonical SMILES for 4-(2,2-dimethylpropylamino)-6-[[(S)-[1-(1-fluoropropan-2-yl)triazol-4-yl]-quinolin-5-ylmethyl]amino]quinoline-3,8-dicarbonitrile is CC(CF)n1cc([C@@H](Nc2cc(C#N)c3ncc(C#N)c(NCC(C)(C)C)c3c2)c2cccc3ncccc23)nn1.

What is the InChIKey of 4-(2,2-dimethylpropylamino)-6-[[(S)-[1-(1-fluoropropan-2-yl)triazol-4-yl]-quinolin-5-ylmethyl]amino]quinoline-3,8-dicarbonitrile?

The InChIKey is GBWBNQATJXWBKJ-VLNPTFRDSA-N. The full InChI is InChI=1S/C31H30FN9/c1-19(13-32)41-17-27(39-40-41)30(24-7-5-9-26-23(24)8-6-10-35-26)38-22-11-20(14-33)28-25(12-22)29(21(15-34)16-36-28)37-18-31(2,3)4/h5-12,16-17,19,30,38H,13,18H2,1-4H3,(H,36,37)/t19?,30-/m0/s1.

What are the key properties of 4-(2,2-dimethylpropylamino)-6-[[(S)-[1-(1-fluoropropan-2-yl)triazol-4-yl]-quinolin-5-ylmethyl]amino]quinoline-3,8-dicarbonitrile?

4-(2,2-dimethylpropylamino)-6-[[(S)-[1-(1-fluoropropan-2-yl)triazol-4-yl]-quinolin-5-ylmethyl]amino]quinoline-3,8-dicarbonitrile has a molecular weight of 547.64 g/mol, XLogP of 6.31, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(2,2-dimethylpropylamino)-6-[[(S)-[1-(1-fluoropropan-2-yl)triazol-4-yl]-quinolin-5-ylmethyl]amino]quinoline-3,8-dicarbonitrile is sourced from PubChem (CID 166646271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).