4-[[(2S)-butan-2-yl]amino]-6-chloro-8-[[(S)-phenyl-(1-propan-2-yltriazol-4-yl)methyl]amino]quinoline-3-carbonitrile

C26H28ClN7 — CID 155314434

IUPAC4-[[(2S)-butan-2-yl]amino]-6-chloro-8-[[(S)-phenyl-(1-propan-2-yltriazol-4-yl)methyl]amino]quinoline-3-carbonitrile
SMILESCC[C@H](C)Nc1c(C#N)cnc2c(N[C@@H](c3ccccc3)c3cn(C(C)C)nn3)cc(Cl)cc12
InChIInChI=1S/C26H28ClN7/c1-5-17(4)30-24-19(13-28)14-29-26-21(24)11-20(27)12-22(26)31-25(18-9-7-6-8-10-18)23-15-34(16(2)3)33-32-23/h6-12,14-17,25,31H,5H2,1-4H3,(H,29,30)/t17-,25-/m0/s1
InChIKeyKMXGRGFONQRVQU-GKVSMKOHSA-N
MW474.01 g/mol
LogP6.34
Rot. Bonds8

About 4-[[(2S)-butan-2-yl]amino]-6-chloro-8-[[(S)-phenyl-(1-propan-2-yltriazol-4-yl)methyl]amino]quinoline-3-carbonitrile

4-[[(2S)-butan-2-yl]amino]-6-chloro-8-[[(S)-phenyl-(1-propan-2-yltriazol-4-yl)methyl]amino]quinoline-3-carbonitrile (PubChem CID 155314434) has the molecular formula C26H28ClN7 and a molecular weight of 474.01 g/mol. Its IUPAC name is 4-[[(2S)-butan-2-yl]amino]-6-chloro-8-[[(S)-phenyl-(1-propan-2-yltriazol-4-yl)methyl]amino]quinoline-3-carbonitrile.

Molecular Properties

Compound Name4-[[(2S)-butan-2-yl]amino]-6-chloro-8-[[(S)-phenyl-(1-propan-2-yltriazol-4-yl)methyl]amino]quinoline-3-carbonitrile
PubChem CID155314434
Molecular FormulaC26H28ClN7
Molecular Weight474.01 g/mol
Exact Mass473.21
IUPAC Name4-[[(2S)-butan-2-yl]amino]-6-chloro-8-[[(S)-phenyl-(1-propan-2-yltriazol-4-yl)methyl]amino]quinoline-3-carbonitrile
SMILESCC[C@H](C)Nc1c(C#N)cnc2c(N[C@@H](c3ccccc3)c3cn(C(C)C)nn3)cc(Cl)cc12
InChIInChI=1S/C26H28ClN7/c1-5-17(4)30-24-19(13-28)14-29-26-21(24)11-20(27)12-22(26)31-25(18-9-7-6-8-10-18)23-15-34(16(2)3)33-32-23/h6-12,14-17,25,31H,5H2,1-4H3,(H,29,30)/t17-,25-/m0/s1
InChIKeyKMXGRGFONQRVQU-GKVSMKOHSA-N
XLogP6.34
TPSA91.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.01
LogP ≤ 56.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

6-chloro-4-[(5,6-difluoro-3-pyridinyl)amino]-8-[[(S)-(4-fluorophenyl)-(1-propan-2-yltriazol-4-yl)methyl]amino]quinoline-3-carbonitrile
CID 155314668
6-chloro-8-[[(S)-(4-fluorophenyl)-[1-[1-(trifluoromethyl)cyclopropyl]triazol-4-yl]methyl]amino]-4-[[(1R)-1-phenylpropyl]amino]quinoline-3-carbonitrile
CID 155314472
6-chloro-4-[[(1R)-1-phenylpropyl]amino]-8-[[phenyl(2H-triazol-4-yl)methyl]amino]quinoline-3-carbonitrile
CID 155314288
6-chloro-8-[[(S)-[1-(2-fluoroethyl)triazol-4-yl]-(2-fluorophenyl)methyl]amino]-4-[[(1R)-1-phenylpropyl]amino]quinoline-3-carbonitrile
CID 155314613
6-chloro-4-(3-chloro-4-fluoroanilino)-8-[[(S)-[3-(2-oxopyrrolidin-1-yl)phenyl]-(1-propan-2-yltriazol-4-yl)methyl]amino]quinoline-3-carbonitrile
CID 155314702
8-[[(S)-[1-(1-tert-butylpiperidin-4-yl)triazol-4-yl]-phenylmethyl]amino]-6-chloro-4-(2,2-dimethylpropylamino)quinoline-3-carbonitrile
CID 155314464
8-[[(S)-[1-(1-tert-butylpiperidin-4-yl)triazol-4-yl]-(4-chlorophenyl)methyl]amino]-6-chloro-4-[[(2S)-2-phenylpropyl]amino]quinoline-3-carbonitrile
CID 155314563
6-chloro-4-(3-chloro-4-fluoroanilino)-8-[[(4-chlorophenyl)-(1-methyltriazol-4-yl)methyl]amino]quinoline-3-carbonitrile
CID 155314814
6-chloro-4-(3-chloro-4-fluoroanilino)-8-[[(S)-[1-[(3R,4R)-1-ethyl-3-fluoropiperidin-4-yl]triazol-4-yl]-phenylmethyl]amino]quinoline-3-carbonitrile
CID 155314361
8-[[(S)-[1-(1-tert-butylpiperidin-4-yl)triazol-4-yl]-phenylmethyl]amino]-6-chloro-4-(2,3-dichloroanilino)quinoline-3-carbonitrile
CID 155314800
4-(1-adamantylamino)-8-[[(S)-[1-(1-tert-butylpiperidin-4-yl)triazol-4-yl]-phenylmethyl]amino]-6-chloroquinoline-3-carbonitrile
CID 155314655
8-[[(S)-[1-(1-tert-butylpiperidin-4-yl)triazol-4-yl]-phenylmethyl]amino]-6-chloro-4-[[(3R)-oxan-3-yl]amino]quinoline-3-carbonitrile
CID 155314390

Frequently Asked Questions

What is the IUPAC name of 4-[[(2S)-butan-2-yl]amino]-6-chloro-8-[[(S)-phenyl-(1-propan-2-yltriazol-4-yl)methyl]amino]quinoline-3-carbonitrile?
The IUPAC name of 4-[[(2S)-butan-2-yl]amino]-6-chloro-8-[[(S)-phenyl-(1-propan-2-yltriazol-4-yl)methyl]amino]quinoline-3-carbonitrile (CID 155314434) is 4-[[(2S)-butan-2-yl]amino]-6-chloro-8-[[(S)-phenyl-(1-propan-2-yltriazol-4-yl)methyl]amino]quinoline-3-carbonitrile.
What is the SMILES notation for 4-[[(2S)-butan-2-yl]amino]-6-chloro-8-[[(S)-phenyl-(1-propan-2-yltriazol-4-yl)methyl]amino]quinoline-3-carbonitrile?
The canonical SMILES for 4-[[(2S)-butan-2-yl]amino]-6-chloro-8-[[(S)-phenyl-(1-propan-2-yltriazol-4-yl)methyl]amino]quinoline-3-carbonitrile is CC[C@H](C)Nc1c(C#N)cnc2c(N[C@@H](c3ccccc3)c3cn(C(C)C)nn3)cc(Cl)cc12.
What is the InChIKey of 4-[[(2S)-butan-2-yl]amino]-6-chloro-8-[[(S)-phenyl-(1-propan-2-yltriazol-4-yl)methyl]amino]quinoline-3-carbonitrile?
The InChIKey is KMXGRGFONQRVQU-GKVSMKOHSA-N. The full InChI is InChI=1S/C26H28ClN7/c1-5-17(4)30-24-19(13-28)14-29-26-21(24)11-20(27)12-22(26)31-25(18-9-7-6-8-10-18)23-15-34(16(2)3)33-32-23/h6-12,14-17,25,31H,5H2,1-4H3,(H,29,30)/t17-,25-/m0/s1.
What are the key properties of 4-[[(2S)-butan-2-yl]amino]-6-chloro-8-[[(S)-phenyl-(1-propan-2-yltriazol-4-yl)methyl]amino]quinoline-3-carbonitrile?
4-[[(2S)-butan-2-yl]amino]-6-chloro-8-[[(S)-phenyl-(1-propan-2-yltriazol-4-yl)methyl]amino]quinoline-3-carbonitrile has a molecular weight of 474.01 g/mol, XLogP of 6.34, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2S)-butan-2-yl]amino]-6-chloro-8-[[(S)-phenyl-(1-propan-2-yltriazol-4-yl)methyl]amino]quinoline-3-carbonitrile is sourced from PubChem (CID 155314434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).