1-[5-[(S)-[[8-chloro-3-cyano-4-(2,2-dimethylpropylamino)quinolin-6-yl]amino]-quinolin-5-ylmethyl]-1,2-dihydrotriazol-3-yl]cyclobutane-1-carboxamide

C₃₂H₃₄ClN₉O — CID 134212278

About 1-[5-[(S)-[[8-chloro-3-cyano-4-(2,2-dimethylpropylamino)quinolin-6-yl]amino]-quinolin-5-ylmethyl]-1,2-dihydrotriazol-3-yl]cyclobutane-1-carboxamide

1-[5-[(S)-[[8-chloro-3-cyano-4-(2,2-dimethylpropylamino)quinolin-6-yl]amino]-quinolin-5-ylmethyl]-1,2-dihydrotriazol-3-yl]cyclobutane-1-carboxamide (PubChem CID 134212278) has the molecular formula C₃₂H₃₄ClN₉O and a molecular weight of 596.14 g/mol. Its IUPAC name is 1-[5-[(S)-[[8-chloro-3-cyano-4-(2,2-dimethylpropylamino)quinolin-6-yl]amino]-quinolin-5-ylmethyl]-1,2-dihydrotriazol-3-yl]cyclobutane-1-carboxamide.

Molecular Properties

• Compound Name: 1-[5-[(S)-[[8-chloro-3-cyano-4-(2,2-dimethylpropylamino)quinolin-6-yl]amino]-quinolin-5-ylmethyl]-1,2-dihydrotriazol-3-yl]cyclobutane-1-carboxamide
• PubChem CID: 134212278
• Molecular Formula: C₃₂H₃₄ClN₉O
• Molecular Weight: 596.14 g/mol
• Exact Mass: 595.26
• IUPAC Name: 1-[5-[(S)-[[8-chloro-3-cyano-4-(2,2-dimethylpropylamino)quinolin-6-yl]amino]-quinolin-5-ylmethyl]-1,2-dihydrotriazol-3-yl]cyclobutane-1-carboxamide
• SMILES: CC(C)(C)CNc1c(C#N)cnc2c(Cl)cc(N[C@H](C3=CN(C4(C(N)=O)CCC4)NN3)c3cccc4ncccc34)cc12
• InChI: InChI=1S/C32H34ClN9O/c1-31(2,3)18-38-27-19(15-34)16-37-28-23(27)13-20(14-24(28)33)39-29(22-7-4-9-25-21(22)8-5-12-36-25)26-17-42(41-40-26)32(30(35)43)10-6-11-32/h4-5,7-9,12-14,16-17,29,39-41H,6,10-11,18H2,1-3H3,(H2,35,43)(H,37,38)/t29-/m0/s1
• InChIKey: IEOZYXMNSGTQSF-LJAQVGFWSA-N
• XLogP: 5.49
• TPSA: 144.02 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	596.14
LogP ≤ 5	5.49
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-[5-[(S)-[[8-chloro-3-cyano-4-(2,2-dimethylpropylamino)quinolin-6-yl]amino]-quinolin-5-ylmethyl]-1,2-dihydrotriazol-3-yl]cyclobutane-1-carboxamide?

The IUPAC name of 1-[5-[(S)-[[8-chloro-3-cyano-4-(2,2-dimethylpropylamino)quinolin-6-yl]amino]-quinolin-5-ylmethyl]-1,2-dihydrotriazol-3-yl]cyclobutane-1-carboxamide (CID 134212278) is 1-[5-[(S)-[[8-chloro-3-cyano-4-(2,2-dimethylpropylamino)quinolin-6-yl]amino]-quinolin-5-ylmethyl]-1,2-dihydrotriazol-3-yl]cyclobutane-1-carboxamide.

What is the SMILES notation for 1-[5-[(S)-[[8-chloro-3-cyano-4-(2,2-dimethylpropylamino)quinolin-6-yl]amino]-quinolin-5-ylmethyl]-1,2-dihydrotriazol-3-yl]cyclobutane-1-carboxamide?

The canonical SMILES for 1-[5-[(S)-[[8-chloro-3-cyano-4-(2,2-dimethylpropylamino)quinolin-6-yl]amino]-quinolin-5-ylmethyl]-1,2-dihydrotriazol-3-yl]cyclobutane-1-carboxamide is CC(C)(C)CNc1c(C#N)cnc2c(Cl)cc(N[C@H](C3=CN(C4(C(N)=O)CCC4)NN3)c3cccc4ncccc34)cc12.

What is the InChIKey of 1-[5-[(S)-[[8-chloro-3-cyano-4-(2,2-dimethylpropylamino)quinolin-6-yl]amino]-quinolin-5-ylmethyl]-1,2-dihydrotriazol-3-yl]cyclobutane-1-carboxamide?

The InChIKey is IEOZYXMNSGTQSF-LJAQVGFWSA-N. The full InChI is InChI=1S/C32H34ClN9O/c1-31(2,3)18-38-27-19(15-34)16-37-28-23(27)13-20(14-24(28)33)39-29(22-7-4-9-25-21(22)8-5-12-36-25)26-17-42(41-40-26)32(30(35)43)10-6-11-32/h4-5,7-9,12-14,16-17,29,39-41H,6,10-11,18H2,1-3H3,(H2,35,43)(H,37,38)/t29-/m0/s1.

What are the key properties of 1-[5-[(S)-[[8-chloro-3-cyano-4-(2,2-dimethylpropylamino)quinolin-6-yl]amino]-quinolin-5-ylmethyl]-1,2-dihydrotriazol-3-yl]cyclobutane-1-carboxamide?

1-[5-[(S)-[[8-chloro-3-cyano-4-(2,2-dimethylpropylamino)quinolin-6-yl]amino]-quinolin-5-ylmethyl]-1,2-dihydrotriazol-3-yl]cyclobutane-1-carboxamide has a molecular weight of 596.14 g/mol, XLogP of 5.49, 8 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-[(S)-[[8-chloro-3-cyano-4-(2,2-dimethylpropylamino)quinolin-6-yl]amino]-quinolin-5-ylmethyl]-1,2-dihydrotriazol-3-yl]cyclobutane-1-carboxamide is sourced from PubChem (CID 134212278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 134212278 — identifiers, structure, computed properties (public domain)

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