(2R)-N-[(4-cyanophenyl)methyl]-4-cyclohexyl-2-[[2-(cyclopropylamino)-6-pyrrol-1-ylpyrimidin-4-yl]amino]butanamide

C29H35N7O — CID 142039873

IUPAC(2R)-N-[(4-cyanophenyl)methyl]-4-cyclohexyl-2-[[2-(cyclopropylamino)-6-pyrrol-1-ylpyrimidin-4-yl]amino]butanamide
SMILESN#Cc1ccc(CNC(=O)[C@@H](CCC2CCCCC2)Nc2cc(-n3cccc3)nc(NC3CC3)n2)cc1
InChIInChI=1S/C29H35N7O/c30-19-22-8-10-23(11-9-22)20-31-28(37)25(15-12-21-6-2-1-3-7-21)33-26-18-27(36-16-4-5-17-36)35-29(34-26)32-24-13-14-24/h4-5,8-11,16-18,21,24-25H,1-3,6-7,12-15,20H2,(H,31,37)(H2,32,33,34,35)/t25-/m1/s1
InChIKeyFWOXPWFHPSAHDQ-RUZDIDTESA-N
MW497.65 g/mol
LogP5.17
Rot. Bonds11

About (2R)-N-[(4-cyanophenyl)methyl]-4-cyclohexyl-2-[[2-(cyclopropylamino)-6-pyrrol-1-ylpyrimidin-4-yl]amino]butanamide

(2R)-N-[(4-cyanophenyl)methyl]-4-cyclohexyl-2-[[2-(cyclopropylamino)-6-pyrrol-1-ylpyrimidin-4-yl]amino]butanamide (PubChem CID 142039873) has the molecular formula C29H35N7O and a molecular weight of 497.65 g/mol. Its IUPAC name is (2R)-N-[(4-cyanophenyl)methyl]-4-cyclohexyl-2-[[2-(cyclopropylamino)-6-pyrrol-1-ylpyrimidin-4-yl]amino]butanamide.

Molecular Properties

Compound Name(2R)-N-[(4-cyanophenyl)methyl]-4-cyclohexyl-2-[[2-(cyclopropylamino)-6-pyrrol-1-ylpyrimidin-4-yl]amino]butanamide
PubChem CID142039873
Molecular FormulaC29H35N7O
Molecular Weight497.65 g/mol
Exact Mass497.29
IUPAC Name(2R)-N-[(4-cyanophenyl)methyl]-4-cyclohexyl-2-[[2-(cyclopropylamino)-6-pyrrol-1-ylpyrimidin-4-yl]amino]butanamide
SMILESN#Cc1ccc(CNC(=O)[C@@H](CCC2CCCCC2)Nc2cc(-n3cccc3)nc(NC3CC3)n2)cc1
InChIInChI=1S/C29H35N7O/c30-19-22-8-10-23(11-9-22)20-31-28(37)25(15-12-21-6-2-1-3-7-21)33-26-18-27(36-16-4-5-17-36)35-29(34-26)32-24-13-14-24/h4-5,8-11,16-18,21,24-25H,1-3,6-7,12-15,20H2,(H,31,37)(H2,32,33,34,35)/t25-/m1/s1
InChIKeyFWOXPWFHPSAHDQ-RUZDIDTESA-N
XLogP5.17
TPSA107.66 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.65
LogP ≤ 55.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

(2R)-N-[(4-cyanophenyl)methyl]-3-cyclohexyl-2-[(2-methoxy-6-pyrrol-1-ylpyrimidin-4-yl)amino]propanamide;ethane
CID 142039715
(2R)-3-cyclohexyl-N-[(4-isocyanophenyl)methyl]-2-[[6-pyrrol-1-yl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]propanamide
CID 59122086
3-[(2-chloro-6-pyrrol-1-ylpyrimidin-4-yl)amino]-N-[(4-cyanophenyl)methyl]-4-cyclohexylbutanamide
CID 20814562
3-cyclopentyl-2-[[2-(ethylamino)-6-pyrrol-1-ylpyrimidin-4-yl]amino]-N-[(4-isocyanophenyl)methyl]propanamide
CID 20814684
(2R)-3-cyclohexyl-N-[(4-isocyanophenyl)methyl]-2-[[2-(pyridin-3-ylmethylamino)-6-pyrrol-1-ylpyrimidin-4-yl]amino]propanamide
CID 59122297
2-[(2-chloro-6-pyrrol-1-ylpyrimidin-4-yl)amino]-N-[(4-cyanophenyl)methyl]acetamide;methylcyclohexane
CID 142039932
(2R)-N-[(4R)-7-cyano-3,4-dihydro-2H-chromen-4-yl]-3-cyclohexyl-2-[[2-(methylamino)-6-pyrrol-1-ylpyrimidin-4-yl]amino]propanamide
CID 142039649
(2R)-3-cyclohexyl-N-[(4-isocyanophenyl)methyl]-2-[(2-morpholin-4-yl-6-pyrrol-1-ylpyrimidin-4-yl)amino]propanamide
CID 59122241
3-[(2-chloro-6-pyrrol-1-ylpyrimidin-4-yl)amino]-N-[(4-cyanophenyl)methyl]propanamide;ethane;methylcyclohexane
CID 142039654
N-[(4-chlorophenyl)methyl]-2-[[2-[(3-chlorophenyl)methylamino]-6-pyrrol-1-ylpyrimidin-4-yl]amino]-3-(oxan-2-yl)propanamide
CID 20814794
(2R)-N-benzyl-3-cyclohexyl-2-[[6-imidazol-1-yl-2-(pyridin-3-ylmethylamino)pyrimidin-4-yl]amino]propanamide
CID 59122364
3-[[[4-[[1-[(4-chlorophenyl)methylamino]-3-cyclohexyl-1-oxopropan-2-yl]amino]-6-imidazol-1-ylpyrimidin-2-yl]amino]methyl]benzoic acid
CID 20814565

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(4-cyanophenyl)methyl]-4-cyclohexyl-2-[[2-(cyclopropylamino)-6-pyrrol-1-ylpyrimidin-4-yl]amino]butanamide?
The IUPAC name of (2R)-N-[(4-cyanophenyl)methyl]-4-cyclohexyl-2-[[2-(cyclopropylamino)-6-pyrrol-1-ylpyrimidin-4-yl]amino]butanamide (CID 142039873) is (2R)-N-[(4-cyanophenyl)methyl]-4-cyclohexyl-2-[[2-(cyclopropylamino)-6-pyrrol-1-ylpyrimidin-4-yl]amino]butanamide.
What is the SMILES notation for (2R)-N-[(4-cyanophenyl)methyl]-4-cyclohexyl-2-[[2-(cyclopropylamino)-6-pyrrol-1-ylpyrimidin-4-yl]amino]butanamide?
The canonical SMILES for (2R)-N-[(4-cyanophenyl)methyl]-4-cyclohexyl-2-[[2-(cyclopropylamino)-6-pyrrol-1-ylpyrimidin-4-yl]amino]butanamide is N#Cc1ccc(CNC(=O)[C@@H](CCC2CCCCC2)Nc2cc(-n3cccc3)nc(NC3CC3)n2)cc1.
What is the InChIKey of (2R)-N-[(4-cyanophenyl)methyl]-4-cyclohexyl-2-[[2-(cyclopropylamino)-6-pyrrol-1-ylpyrimidin-4-yl]amino]butanamide?
The InChIKey is FWOXPWFHPSAHDQ-RUZDIDTESA-N. The full InChI is InChI=1S/C29H35N7O/c30-19-22-8-10-23(11-9-22)20-31-28(37)25(15-12-21-6-2-1-3-7-21)33-26-18-27(36-16-4-5-17-36)35-29(34-26)32-24-13-14-24/h4-5,8-11,16-18,21,24-25H,1-3,6-7,12-15,20H2,(H,31,37)(H2,32,33,34,35)/t25-/m1/s1.
What are the key properties of (2R)-N-[(4-cyanophenyl)methyl]-4-cyclohexyl-2-[[2-(cyclopropylamino)-6-pyrrol-1-ylpyrimidin-4-yl]amino]butanamide?
(2R)-N-[(4-cyanophenyl)methyl]-4-cyclohexyl-2-[[2-(cyclopropylamino)-6-pyrrol-1-ylpyrimidin-4-yl]amino]butanamide has a molecular weight of 497.65 g/mol, XLogP of 5.17, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[(4-cyanophenyl)methyl]-4-cyclohexyl-2-[[2-(cyclopropylamino)-6-pyrrol-1-ylpyrimidin-4-yl]amino]butanamide is sourced from PubChem (CID 142039873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).