N-[4-[[[8-chloro-3-cyano-4-(2,2-dimethylpropylamino)quinolin-6-yl]amino]-(2-chlorophenyl)methyl]triazol-1-yl]cyclopropanecarboxamide

C28H28Cl2N8O — CID 138677023

IUPACN-[4-[[[8-chloro-3-cyano-4-(2,2-dimethylpropylamino)quinolin-6-yl]amino]-(2-chlorophenyl)methyl]triazol-1-yl]cyclopropanecarboxamide
SMILESCC(C)(C)CNc1c(C#N)cnc2c(Cl)cc(NC(c3cn(NC(=O)C4CC4)nn3)c3ccccc3Cl)cc12
InChIInChI=1S/C28H28Cl2N8O/c1-28(2,3)15-33-24-17(12-31)13-32-25-20(24)10-18(11-22(25)30)34-26(19-6-4-5-7-21(19)29)23-14-38(37-35-23)36-27(39)16-8-9-16/h4-7,10-11,13-14,16,26,34H,8-9,15H2,1-3H3,(H,32,33)(H,36,39)
InChIKeyYFUFFYPGYPBXTH-UHFFFAOYSA-N
MW563.49 g/mol
LogP6.14
Rot. Bonds8

About N-[4-[[[8-chloro-3-cyano-4-(2,2-dimethylpropylamino)quinolin-6-yl]amino]-(2-chlorophenyl)methyl]triazol-1-yl]cyclopropanecarboxamide

N-[4-[[[8-chloro-3-cyano-4-(2,2-dimethylpropylamino)quinolin-6-yl]amino]-(2-chlorophenyl)methyl]triazol-1-yl]cyclopropanecarboxamide (PubChem CID 138677023) has the molecular formula C28H28Cl2N8O and a molecular weight of 563.49 g/mol. Its IUPAC name is N-[4-[[[8-chloro-3-cyano-4-(2,2-dimethylpropylamino)quinolin-6-yl]amino]-(2-chlorophenyl)methyl]triazol-1-yl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[4-[[[8-chloro-3-cyano-4-(2,2-dimethylpropylamino)quinolin-6-yl]amino]-(2-chlorophenyl)methyl]triazol-1-yl]cyclopropanecarboxamide
PubChem CID138677023
Molecular FormulaC28H28Cl2N8O
Molecular Weight563.49 g/mol
Exact Mass562.18
IUPAC NameN-[4-[[[8-chloro-3-cyano-4-(2,2-dimethylpropylamino)quinolin-6-yl]amino]-(2-chlorophenyl)methyl]triazol-1-yl]cyclopropanecarboxamide
SMILESCC(C)(C)CNc1c(C#N)cnc2c(Cl)cc(NC(c3cn(NC(=O)C4CC4)nn3)c3ccccc3Cl)cc12
InChIInChI=1S/C28H28Cl2N8O/c1-28(2,3)15-33-24-17(12-31)13-32-25-20(24)10-18(11-22(25)30)34-26(19-6-4-5-7-21(19)29)23-14-38(37-35-23)36-27(39)16-8-9-16/h4-7,10-11,13-14,16,26,34H,8-9,15H2,1-3H3,(H,32,33)(H,36,39)
InChIKeyYFUFFYPGYPBXTH-UHFFFAOYSA-N
XLogP6.14
TPSA120.55 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.49
LogP ≤ 56.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

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-6-[[(R)-(2-chlorophenyl)-deuterio-[1-[3-(hydroxymethyl)oxetan-3-yl]triazol-4-yl]methyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3-carbonitrile
CID 140819725
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-[[(2-chlorophenyl)-[5-methoxy-1-(1-methylcyclopropyl)triazol-4-yl]methyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3-carbonitrile
CID 155314931
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
8-chloro-6-[[(S)-(1-cyclopropyltriazol-4-yl)-(6-fluoro-2-methyl-3-pyridinyl)methyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3-carbonitrile
CID 134196623
8-chloro-6-[[(1-cyclopropyltriazol-4-yl)-(1-methylpyrrolo[2,3-b]pyridin-4-yl)methyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3-carbonitrile
CID 134197329
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
1-[4-[[[8-chloro-3-cyano-4-(2,2-dimethylpropylamino)quinolin-6-yl]amino]-(6-fluoro-2-methyl-3-pyridinyl)methyl]triazol-1-yl]cyclopropane-1-carboxamide
CID 134196286
8-chloro-4-(2,2-dimethylpropylamino)-6-[[(S)-isoquinolin-4-yl-[1-[1-(trifluoromethyl)cyclopropyl]triazol-4-yl]methyl]amino]quinoline-3-carbonitrile
CID 134196107
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-[[quinolin-5-yl-[1-[1-(trifluoromethyl)cyclopropyl]triazol-4-yl]methyl]amino]quinoline-3-carbonitrile
CID 134196496

Frequently Asked Questions

What is the IUPAC name of N-[4-[[[8-chloro-3-cyano-4-(2,2-dimethylpropylamino)quinolin-6-yl]amino]-(2-chlorophenyl)methyl]triazol-1-yl]cyclopropanecarboxamide?
The IUPAC name of N-[4-[[[8-chloro-3-cyano-4-(2,2-dimethylpropylamino)quinolin-6-yl]amino]-(2-chlorophenyl)methyl]triazol-1-yl]cyclopropanecarboxamide (CID 138677023) is N-[4-[[[8-chloro-3-cyano-4-(2,2-dimethylpropylamino)quinolin-6-yl]amino]-(2-chlorophenyl)methyl]triazol-1-yl]cyclopropanecarboxamide.
What is the SMILES notation for N-[4-[[[8-chloro-3-cyano-4-(2,2-dimethylpropylamino)quinolin-6-yl]amino]-(2-chlorophenyl)methyl]triazol-1-yl]cyclopropanecarboxamide?
The canonical SMILES for N-[4-[[[8-chloro-3-cyano-4-(2,2-dimethylpropylamino)quinolin-6-yl]amino]-(2-chlorophenyl)methyl]triazol-1-yl]cyclopropanecarboxamide is CC(C)(C)CNc1c(C#N)cnc2c(Cl)cc(NC(c3cn(NC(=O)C4CC4)nn3)c3ccccc3Cl)cc12.
What is the InChIKey of N-[4-[[[8-chloro-3-cyano-4-(2,2-dimethylpropylamino)quinolin-6-yl]amino]-(2-chlorophenyl)methyl]triazol-1-yl]cyclopropanecarboxamide?
The InChIKey is YFUFFYPGYPBXTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28Cl2N8O/c1-28(2,3)15-33-24-17(12-31)13-32-25-20(24)10-18(11-22(25)30)34-26(19-6-4-5-7-21(19)29)23-14-38(37-35-23)36-27(39)16-8-9-16/h4-7,10-11,13-14,16,26,34H,8-9,15H2,1-3H3,(H,32,33)(H,36,39).
What are the key properties of N-[4-[[[8-chloro-3-cyano-4-(2,2-dimethylpropylamino)quinolin-6-yl]amino]-(2-chlorophenyl)methyl]triazol-1-yl]cyclopropanecarboxamide?
N-[4-[[[8-chloro-3-cyano-4-(2,2-dimethylpropylamino)quinolin-6-yl]amino]-(2-chlorophenyl)methyl]triazol-1-yl]cyclopropanecarboxamide has a molecular weight of 563.49 g/mol, XLogP of 6.14, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[[8-chloro-3-cyano-4-(2,2-dimethylpropylamino)quinolin-6-yl]amino]-(2-chlorophenyl)methyl]triazol-1-yl]cyclopropanecarboxamide is sourced from PubChem (CID 138677023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).