8-chloro-4-(2,2-dimethylpropylamino)-6-[[(S)-[1-(1-fluoropropan-2-yl)triazol-4-yl]-(1-methoxyisoquinolin-5-yl)methyl]amino]quinoline-3-carbonitrile

C31H32ClFN8O — CID 134196255

IUPAC8-chloro-4-(2,2-dimethylpropylamino)-6-[[(S)-[1-(1-fluoropropan-2-yl)triazol-4-yl]-(1-methoxyisoquinolin-5-yl)methyl]amino]quinoline-3-carbonitrile
SMILESCOc1nccc2c([C@H](Nc3cc(Cl)c4ncc(C#N)c(NCC(C)(C)C)c4c3)c3cn(C(C)CF)nn3)cccc12
InChIInChI=1S/C31H32ClFN8O/c1-18(13-33)41-16-26(39-40-41)29(22-7-6-8-23-21(22)9-10-35-30(23)42-5)38-20-11-24-27(37-17-31(2,3)4)19(14-34)15-36-28(24)25(32)12-20/h6-12,15-16,18,29,38H,13,17H2,1-5H3,(H,36,37)/t18?,29-/m0/s1
InChIKeySVARXASASHWIMB-MPRLKSRNSA-N
MW587.10 g/mol
LogP7.10
Rot. Bonds9

About 8-chloro-4-(2,2-dimethylpropylamino)-6-[[(S)-[1-(1-fluoropropan-2-yl)triazol-4-yl]-(1-methoxyisoquinolin-5-yl)methyl]amino]quinoline-3-carbonitrile

8-chloro-4-(2,2-dimethylpropylamino)-6-[[(S)-[1-(1-fluoropropan-2-yl)triazol-4-yl]-(1-methoxyisoquinolin-5-yl)methyl]amino]quinoline-3-carbonitrile (PubChem CID 134196255) has the molecular formula C31H32ClFN8O and a molecular weight of 587.10 g/mol. Its IUPAC name is 8-chloro-4-(2,2-dimethylpropylamino)-6-[[(S)-[1-(1-fluoropropan-2-yl)triazol-4-yl]-(1-methoxyisoquinolin-5-yl)methyl]amino]quinoline-3-carbonitrile.

Molecular Properties

Compound Name8-chloro-4-(2,2-dimethylpropylamino)-6-[[(S)-[1-(1-fluoropropan-2-yl)triazol-4-yl]-(1-methoxyisoquinolin-5-yl)methyl]amino]quinoline-3-carbonitrile
PubChem CID134196255
Molecular FormulaC31H32ClFN8O
Molecular Weight587.10 g/mol
Exact Mass586.24
IUPAC Name8-chloro-4-(2,2-dimethylpropylamino)-6-[[(S)-[1-(1-fluoropropan-2-yl)triazol-4-yl]-(1-methoxyisoquinolin-5-yl)methyl]amino]quinoline-3-carbonitrile
SMILESCOc1nccc2c([C@H](Nc3cc(Cl)c4ncc(C#N)c(NCC(C)(C)C)c4c3)c3cn(C(C)CF)nn3)cccc12
InChIInChI=1S/C31H32ClFN8O/c1-18(13-33)41-16-26(39-40-41)29(22-7-6-8-23-21(22)9-10-35-30(23)42-5)38-20-11-24-27(37-17-31(2,3)4)19(14-34)15-36-28(24)25(32)12-20/h6-12,15-16,18,29,38H,13,17H2,1-5H3,(H,36,37)/t18?,29-/m0/s1
InChIKeySVARXASASHWIMB-MPRLKSRNSA-N
XLogP7.10
TPSA113.57 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.10
LogP ≤ 57.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 8-chloro-4-(2,2-dimethylpropylamino)-6-[[(S)-[1-(1-fluoropropan-2-yl)triazol-4-yl]-(1-methoxyisoquinolin-5-yl)methyl]amino]quinoline-3-carbonitrile with MolForge

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

Launch Full Analysis

Related Compounds

4-(2,2-dimethylpropylamino)-6-[[(S)-[1-(1-fluoropropan-2-yl)triazol-4-yl]-quinolin-5-ylmethyl]amino]quinoline-3,8-dicarbonitrile
CID 166646271
4-(2,2-dimethylpropylamino)-6-[[(S)-[1-(1-fluoropropan-2-yl)triazol-4-yl]-(2-methyl-1-oxoisoquinolin-5-yl)methyl]amino]quinoline-3,8-dicarbonitrile
CID 134197117
8-chloro-4-(2,2-dimethylpropylamino)-6-[[(S)-(2-methyl-1-oxoisoquinolin-5-yl)-(1-methyltriazol-4-yl)methyl]amino]quinoline-3-carbonitrile
CID 134196711
8-chloro-4-(2,2-dimethylpropylamino)-6-[[quinolin-5-yl-[1-[1-(trifluoromethyl)cyclopropyl]triazol-4-yl]methyl]amino]quinoline-3-carbonitrile
CID 134196496
6-[[(S)-[1-(1-bicyclo[1.1.1]pentanyl)triazol-4-yl]-quinolin-5-ylmethyl]amino]-8-chloro-4-(2,2-dimethylpropylamino)quinoline-3-carbonitrile
CID 134196105
8-chloro-6-[[(S)-(8-chloroquinolin-5-yl)-[1-[1-(trifluoromethyl)cyclopropyl]triazol-4-yl]methyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3-carbonitrile
CID 134196478
8-chloro-6-[[[1-[1-(difluoromethyl)cyclopropyl]triazol-4-yl]-(1-methylindol-4-yl)methyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3-carbonitrile
CID 134197140
8-chloro-4-(2,2-dimethylpropylamino)-6-[[(3-methylbenzotriazol-4-yl)-[1-[1-(trifluoromethyl)cyclopropyl]triazol-4-yl]methyl]amino]quinoline-3-carbonitrile
CID 134197223
8-chloro-6-[[[1-[1-(difluoromethyl)cyclopropyl]triazol-4-yl]-(2-methylindazol-4-yl)methyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3-carbonitrile
CID 134196112
8-chloro-4-(2,2-dimethylpropylamino)-6-[[(1-methylindazol-4-yl)-[1-[1-(trifluoromethyl)cyclopropyl]triazol-4-yl]methyl]amino]quinoline-3-carbonitrile
CID 134197046
N-[4-[[[8-chloro-3-cyano-4-(2,2-dimethylpropylamino)quinolin-6-yl]amino]-(2-chlorophenyl)methyl]triazol-1-yl]cyclopropanecarboxamide
CID 138677023
1-[4-[(S)-[[8-chloro-3-cyano-4-(2,2-dimethylpropylamino)quinolin-6-yl]amino]-isoquinolin-5-ylmethyl]triazol-1-yl]cyclobutane-1-carboxamide
CID 134196150

Frequently Asked Questions

What is the IUPAC name of 8-chloro-4-(2,2-dimethylpropylamino)-6-[[(S)-[1-(1-fluoropropan-2-yl)triazol-4-yl]-(1-methoxyisoquinolin-5-yl)methyl]amino]quinoline-3-carbonitrile?
The IUPAC name of 8-chloro-4-(2,2-dimethylpropylamino)-6-[[(S)-[1-(1-fluoropropan-2-yl)triazol-4-yl]-(1-methoxyisoquinolin-5-yl)methyl]amino]quinoline-3-carbonitrile (CID 134196255) is 8-chloro-4-(2,2-dimethylpropylamino)-6-[[(S)-[1-(1-fluoropropan-2-yl)triazol-4-yl]-(1-methoxyisoquinolin-5-yl)methyl]amino]quinoline-3-carbonitrile.
What is the SMILES notation for 8-chloro-4-(2,2-dimethylpropylamino)-6-[[(S)-[1-(1-fluoropropan-2-yl)triazol-4-yl]-(1-methoxyisoquinolin-5-yl)methyl]amino]quinoline-3-carbonitrile?
The canonical SMILES for 8-chloro-4-(2,2-dimethylpropylamino)-6-[[(S)-[1-(1-fluoropropan-2-yl)triazol-4-yl]-(1-methoxyisoquinolin-5-yl)methyl]amino]quinoline-3-carbonitrile is COc1nccc2c([C@H](Nc3cc(Cl)c4ncc(C#N)c(NCC(C)(C)C)c4c3)c3cn(C(C)CF)nn3)cccc12.
What is the InChIKey of 8-chloro-4-(2,2-dimethylpropylamino)-6-[[(S)-[1-(1-fluoropropan-2-yl)triazol-4-yl]-(1-methoxyisoquinolin-5-yl)methyl]amino]quinoline-3-carbonitrile?
The InChIKey is SVARXASASHWIMB-MPRLKSRNSA-N. The full InChI is InChI=1S/C31H32ClFN8O/c1-18(13-33)41-16-26(39-40-41)29(22-7-6-8-23-21(22)9-10-35-30(23)42-5)38-20-11-24-27(37-17-31(2,3)4)19(14-34)15-36-28(24)25(32)12-20/h6-12,15-16,18,29,38H,13,17H2,1-5H3,(H,36,37)/t18?,29-/m0/s1.
What are the key properties of 8-chloro-4-(2,2-dimethylpropylamino)-6-[[(S)-[1-(1-fluoropropan-2-yl)triazol-4-yl]-(1-methoxyisoquinolin-5-yl)methyl]amino]quinoline-3-carbonitrile?
8-chloro-4-(2,2-dimethylpropylamino)-6-[[(S)-[1-(1-fluoropropan-2-yl)triazol-4-yl]-(1-methoxyisoquinolin-5-yl)methyl]amino]quinoline-3-carbonitrile has a molecular weight of 587.10 g/mol, XLogP of 7.10, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-4-(2,2-dimethylpropylamino)-6-[[(S)-[1-(1-fluoropropan-2-yl)triazol-4-yl]-(1-methoxyisoquinolin-5-yl)methyl]amino]quinoline-3-carbonitrile is sourced from PubChem (CID 134196255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).