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

IUPAC1-[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
SMILESCC(C)(C)CNc1c(C#N)cnc2c(Cl)cc(N[C@H](C3=CN(C4(C(N)=O)CCC4)NN3)c3cccc4ncccc34)cc12
InChIInChI=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
InChIKeyIEOZYXMNSGTQSF-LJAQVGFWSA-N
MW596.14 g/mol
LogP5.49
Rot. Bonds8

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 Name1-[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 CID134212278
Molecular FormulaC32H34ClN9O
Molecular Weight596.14 g/mol
Exact Mass595.26
IUPAC Name1-[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
SMILESCC(C)(C)CNc1c(C#N)cnc2c(Cl)cc(N[C@H](C3=CN(C4(C(N)=O)CCC4)NN3)c3cccc4ncccc34)cc12
InChIInChI=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
InChIKeyIEOZYXMNSGTQSF-LJAQVGFWSA-N
XLogP5.49
TPSA144.02 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.14
LogP ≤ 55.49
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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).