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

C31H32ClN9O — CID 134212277

IUPAC1-[5-[(S)-[[8-chloro-3-cyano-4-(2,2-dimethylpropylamino)quinolin-6-yl]amino]-quinolin-5-ylmethyl]-1,2-dihydrotriazol-3-yl]cyclopropane-1-carboxamide
SMILESCC(C)(C)CNc1c(C#N)cnc2c(Cl)cc(N[C@H](C3=CN(C4(C(N)=O)CC4)NN3)c3cccc4ncccc34)cc12
InChIInChI=1S/C31H32ClN9O/c1-30(2,3)17-37-26-18(14-33)15-36-27-22(26)12-19(13-23(27)32)38-28(21-6-4-8-24-20(21)7-5-11-35-24)25-16-41(40-39-25)31(9-10-31)29(34)42/h4-8,11-13,15-16,28,38-40H,9-10,17H2,1-3H3,(H2,34,42)(H,36,37)/t28-/m0/s1
InChIKeyHWXDWZAPCQPTRC-NDEPHWFRSA-N
MW582.11 g/mol
LogP5.10
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]cyclopropane-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]cyclopropane-1-carboxamide (PubChem CID 134212277) has the molecular formula C31H32ClN9O and a molecular weight of 582.11 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]cyclopropane-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]cyclopropane-1-carboxamide
PubChem CID134212277
Molecular FormulaC31H32ClN9O
Molecular Weight582.11 g/mol
Exact Mass581.24
IUPAC Name1-[5-[(S)-[[8-chloro-3-cyano-4-(2,2-dimethylpropylamino)quinolin-6-yl]amino]-quinolin-5-ylmethyl]-1,2-dihydrotriazol-3-yl]cyclopropane-1-carboxamide
SMILESCC(C)(C)CNc1c(C#N)cnc2c(Cl)cc(N[C@H](C3=CN(C4(C(N)=O)CC4)NN3)c3cccc4ncccc34)cc12
InChIInChI=1S/C31H32ClN9O/c1-30(2,3)17-37-26-18(14-33)15-36-27-22(26)12-19(13-23(27)32)38-28(21-6-4-8-24-20(21)7-5-11-35-24)25-16-41(40-39-25)31(9-10-31)29(34)42/h4-8,11-13,15-16,28,38-40H,9-10,17H2,1-3H3,(H2,34,42)(H,36,37)/t28-/m0/s1
InChIKeyHWXDWZAPCQPTRC-NDEPHWFRSA-N
XLogP5.10
TPSA144.02 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.11
LogP ≤ 55.10
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]cyclopropane-1-carboxamide with MolForge

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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]cyclopropane-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]cyclopropane-1-carboxamide (CID 134212277) is 1-[5-[(S)-[[8-chloro-3-cyano-4-(2,2-dimethylpropylamino)quinolin-6-yl]amino]-quinolin-5-ylmethyl]-1,2-dihydrotriazol-3-yl]cyclopropane-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]cyclopropane-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]cyclopropane-1-carboxamide is CC(C)(C)CNc1c(C#N)cnc2c(Cl)cc(N[C@H](C3=CN(C4(C(N)=O)CC4)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]cyclopropane-1-carboxamide?
The InChIKey is HWXDWZAPCQPTRC-NDEPHWFRSA-N. The full InChI is InChI=1S/C31H32ClN9O/c1-30(2,3)17-37-26-18(14-33)15-36-27-22(26)12-19(13-23(27)32)38-28(21-6-4-8-24-20(21)7-5-11-35-24)25-16-41(40-39-25)31(9-10-31)29(34)42/h4-8,11-13,15-16,28,38-40H,9-10,17H2,1-3H3,(H2,34,42)(H,36,37)/t28-/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]cyclopropane-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]cyclopropane-1-carboxamide has a molecular weight of 582.11 g/mol, XLogP of 5.10, 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]cyclopropane-1-carboxamide is sourced from PubChem (CID 134212277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).