4-(2,2-dimethylpropylamino)-6-[[(S)-[3-[(2S)-2-fluorocyclopropyl]-1,2-dihydrotriazol-5-yl]-isoquinolin-5-ylmethyl]amino]quinoline-3,8-dicarbonitrile

C31H30FN9 — CID 134212329

About 4-(2,2-dimethylpropylamino)-6-[[(S)-[3-[(2S)-2-fluorocyclopropyl]-1,2-dihydrotriazol-5-yl]-isoquinolin-5-ylmethyl]amino]quinoline-3,8-dicarbonitrile

4-(2,2-dimethylpropylamino)-6-[[(S)-[3-[(2S)-2-fluorocyclopropyl]-1,2-dihydrotriazol-5-yl]-isoquinolin-5-ylmethyl]amino]quinoline-3,8-dicarbonitrile (PubChem CID 134212329) has the molecular formula C31H30FN9 and a molecular weight of 547.64 g/mol. Its IUPAC name is 4-(2,2-dimethylpropylamino)-6-[[(S)-[3-[(2S)-2-fluorocyclopropyl]-1,2-dihydrotriazol-5-yl]-isoquinolin-5-ylmethyl]amino]quinoline-3,8-dicarbonitrile.

Molecular Properties

• Compound Name: 4-(2,2-dimethylpropylamino)-6-[[(S)-[3-[(2S)-2-fluorocyclopropyl]-1,2-dihydrotriazol-5-yl]-isoquinolin-5-ylmethyl]amino]quinoline-3,8-dicarbonitrile
• PubChem CID: 134212329
• Molecular Formula: C31H30FN9
• Molecular Weight: 547.64 g/mol
• Exact Mass: 547.26
• IUPAC Name: 4-(2,2-dimethylpropylamino)-6-[[(S)-[3-[(2S)-2-fluorocyclopropyl]-1,2-dihydrotriazol-5-yl]-isoquinolin-5-ylmethyl]amino]quinoline-3,8-dicarbonitrile
• SMILES: CC(C)(C)CNc1c(C#N)cnc2c(C#N)cc(N[C@H](C3=CN(C4C[C@@H]4F)NN3)c3cccc4cnccc34)cc12
• InChI: InChI=1S/C31H30FN9/c1-31(2,3)17-37-29-20(13-34)15-36-28-19(12-33)9-21(10-24(28)29)38-30(26-16-41(40-39-26)27-11-25(27)32)23-6-4-5-18-14-35-8-7-22(18)23/h4-10,14-16,25,27,30,38-40H,11,17H2,1-3H3,(H,36,37)/t25-,27?,30-/m0/s1
• InChIKey: VVWRBRKNGYZLSA-PHSGMAHSSA-N
• XLogP: 5.41
• TPSA: 124.72 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	547.64
LogP ≤ 5	5.41
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 4-(2,2-dimethylpropylamino)-6-[[(S)-[3-[(2S)-2-fluorocyclopropyl]-1,2-dihydrotriazol-5-yl]-isoquinolin-5-ylmethyl]amino]quinoline-3,8-dicarbonitrile (CID 134212329) is 4-(2,2-dimethylpropylamino)-6-[[(S)-[3-[(2S)-2-fluorocyclopropyl]-1,2-dihydrotriazol-5-yl]-isoquinolin-5-ylmethyl]amino]quinoline-3,8-dicarbonitrile.

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

The canonical SMILES for 4-(2,2-dimethylpropylamino)-6-[[(S)-[3-[(2S)-2-fluorocyclopropyl]-1,2-dihydrotriazol-5-yl]-isoquinolin-5-ylmethyl]amino]quinoline-3,8-dicarbonitrile is CC(C)(C)CNc1c(C#N)cnc2c(C#N)cc(N[C@H](C3=CN(C4C[C@@H]4F)NN3)c3cccc4cnccc34)cc12.

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

The InChIKey is VVWRBRKNGYZLSA-PHSGMAHSSA-N. The full InChI is InChI=1S/C31H30FN9/c1-31(2,3)17-37-29-20(13-34)15-36-28-19(12-33)9-21(10-24(28)29)38-30(26-16-41(40-39-26)27-11-25(27)32)23-6-4-5-18-14-35-8-7-22(18)23/h4-10,14-16,25,27,30,38-40H,11,17H2,1-3H3,(H,36,37)/t25-,27?,30-/m0/s1.

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

4-(2,2-dimethylpropylamino)-6-[[(S)-[3-[(2S)-2-fluorocyclopropyl]-1,2-dihydrotriazol-5-yl]-isoquinolin-5-ylmethyl]amino]quinoline-3,8-dicarbonitrile has a molecular weight of 547.64 g/mol, XLogP of 5.41, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(2,2-dimethylpropylamino)-6-[[(S)-[3-[(2S)-2-fluorocyclopropyl]-1,2-dihydrotriazol-5-yl]-isoquinolin-5-ylmethyl]amino]quinoline-3,8-dicarbonitrile is sourced from PubChem (CID 134212329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).