4-(2,2-dimethylpropylamino)-8-[[(S)-(4-fluorophenyl)-[1-(1-pyridin-4-ylcyclopropyl)triazol-4-yl]methyl]amino]quinoline-3,6-dicarbonitrile

C33H30FN9 — CID 155314852

About 4-(2,2-dimethylpropylamino)-8-[[(S)-(4-fluorophenyl)-[1-(1-pyridin-4-ylcyclopropyl)triazol-4-yl]methyl]amino]quinoline-3,6-dicarbonitrile

4-(2,2-dimethylpropylamino)-8-[[(S)-(4-fluorophenyl)-[1-(1-pyridin-4-ylcyclopropyl)triazol-4-yl]methyl]amino]quinoline-3,6-dicarbonitrile (PubChem CID 155314852) has the molecular formula C33H30FN9 and a molecular weight of 571.66 g/mol. Its IUPAC name is 4-(2,2-dimethylpropylamino)-8-[[(S)-(4-fluorophenyl)-[1-(1-pyridin-4-ylcyclopropyl)triazol-4-yl]methyl]amino]quinoline-3,6-dicarbonitrile.

Molecular Properties

• Compound Name: 4-(2,2-dimethylpropylamino)-8-[[(S)-(4-fluorophenyl)-[1-(1-pyridin-4-ylcyclopropyl)triazol-4-yl]methyl]amino]quinoline-3,6-dicarbonitrile
• PubChem CID: 155314852
• Molecular Formula: C33H30FN9
• Molecular Weight: 571.66 g/mol
• Exact Mass: 571.26
• IUPAC Name: 4-(2,2-dimethylpropylamino)-8-[[(S)-(4-fluorophenyl)-[1-(1-pyridin-4-ylcyclopropyl)triazol-4-yl]methyl]amino]quinoline-3,6-dicarbonitrile
• SMILES: CC(C)(C)CNc1c(C#N)cnc2c(N[C@@H](c3ccc(F)cc3)c3cn(C4(c5ccncc5)CC4)nn3)cc(C#N)cc12
• InChI: InChI=1S/C33H30FN9/c1-32(2,3)20-39-29-23(17-36)18-38-31-26(29)14-21(16-35)15-27(31)40-30(22-4-6-25(34)7-5-22)28-19-43(42-41-28)33(10-11-33)24-8-12-37-13-9-24/h4-9,12-15,18-19,30,40H,10-11,20H2,1-3H3,(H,38,39)/t30-/m0/s1
• InChIKey: OIYCYQHWZHJSRY-PMERELPUSA-N
• XLogP: 6.30
• TPSA: 128.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	571.66
LogP ≤ 5	6.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 4-(2,2-dimethylpropylamino)-8-[[(S)-(4-fluorophenyl)-[1-(1-pyridin-4-ylcyclopropyl)triazol-4-yl]methyl]amino]quinoline-3,6-dicarbonitrile (CID 155314852) is 4-(2,2-dimethylpropylamino)-8-[[(S)-(4-fluorophenyl)-[1-(1-pyridin-4-ylcyclopropyl)triazol-4-yl]methyl]amino]quinoline-3,6-dicarbonitrile.

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

The canonical SMILES for 4-(2,2-dimethylpropylamino)-8-[[(S)-(4-fluorophenyl)-[1-(1-pyridin-4-ylcyclopropyl)triazol-4-yl]methyl]amino]quinoline-3,6-dicarbonitrile is CC(C)(C)CNc1c(C#N)cnc2c(N[C@@H](c3ccc(F)cc3)c3cn(C4(c5ccncc5)CC4)nn3)cc(C#N)cc12.

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

The InChIKey is OIYCYQHWZHJSRY-PMERELPUSA-N. The full InChI is InChI=1S/C33H30FN9/c1-32(2,3)20-39-29-23(17-36)18-38-31-26(29)14-21(16-35)15-27(31)40-30(22-4-6-25(34)7-5-22)28-19-43(42-41-28)33(10-11-33)24-8-12-37-13-9-24/h4-9,12-15,18-19,30,40H,10-11,20H2,1-3H3,(H,38,39)/t30-/m0/s1.

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

4-(2,2-dimethylpropylamino)-8-[[(S)-(4-fluorophenyl)-[1-(1-pyridin-4-ylcyclopropyl)triazol-4-yl]methyl]amino]quinoline-3,6-dicarbonitrile has a molecular weight of 571.66 g/mol, XLogP of 6.30, 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)-8-[[(S)-(4-fluorophenyl)-[1-(1-pyridin-4-ylcyclopropyl)triazol-4-yl]methyl]amino]quinoline-3,6-dicarbonitrile is sourced from PubChem (CID 155314852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).