3-[(2-chloro-6-pyrrol-1-ylpyrimidin-4-yl)amino]-N-[(4-cyanophenyl)methyl]-4-cyclohexylbutanamide

C26H29ClN6O — CID 20814562

IUPAC3-[(2-chloro-6-pyrrol-1-ylpyrimidin-4-yl)amino]-N-[(4-cyanophenyl)methyl]-4-cyclohexylbutanamide
SMILESN#Cc1ccc(CNC(=O)CC(CC2CCCCC2)Nc2cc(-n3cccc3)nc(Cl)n2)cc1
InChIInChI=1S/C26H29ClN6O/c27-26-31-23(16-24(32-26)33-12-4-5-13-33)30-22(14-19-6-2-1-3-7-19)15-25(34)29-18-21-10-8-20(17-28)9-11-21/h4-5,8-13,16,19,22H,1-3,6-7,14-15,18H2,(H,29,34)(H,30,31,32)
InChIKeyOERHUWZDRYDGOA-UHFFFAOYSA-N
MW477.01 g/mol
LogP5.25
Rot. Bonds9

About 3-[(2-chloro-6-pyrrol-1-ylpyrimidin-4-yl)amino]-N-[(4-cyanophenyl)methyl]-4-cyclohexylbutanamide

3-[(2-chloro-6-pyrrol-1-ylpyrimidin-4-yl)amino]-N-[(4-cyanophenyl)methyl]-4-cyclohexylbutanamide (PubChem CID 20814562) has the molecular formula C26H29ClN6O and a molecular weight of 477.01 g/mol. Its IUPAC name is 3-[(2-chloro-6-pyrrol-1-ylpyrimidin-4-yl)amino]-N-[(4-cyanophenyl)methyl]-4-cyclohexylbutanamide.

Molecular Properties

Compound Name3-[(2-chloro-6-pyrrol-1-ylpyrimidin-4-yl)amino]-N-[(4-cyanophenyl)methyl]-4-cyclohexylbutanamide
PubChem CID20814562
Molecular FormulaC26H29ClN6O
Molecular Weight477.01 g/mol
Exact Mass476.21
IUPAC Name3-[(2-chloro-6-pyrrol-1-ylpyrimidin-4-yl)amino]-N-[(4-cyanophenyl)methyl]-4-cyclohexylbutanamide
SMILESN#Cc1ccc(CNC(=O)CC(CC2CCCCC2)Nc2cc(-n3cccc3)nc(Cl)n2)cc1
InChIInChI=1S/C26H29ClN6O/c27-26-31-23(16-24(32-26)33-12-4-5-13-33)30-22(14-19-6-2-1-3-7-19)15-25(34)29-18-21-10-8-20(17-28)9-11-21/h4-5,8-13,16,19,22H,1-3,6-7,14-15,18H2,(H,29,34)(H,30,31,32)
InChIKeyOERHUWZDRYDGOA-UHFFFAOYSA-N
XLogP5.25
TPSA95.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.01
LogP ≤ 55.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(2-chloro-6-pyrrol-1-ylpyrimidin-4-yl)amino]-N-[(4-cyanophenyl)methyl]acetamide;methylcyclohexane
CID 142039932
3-[(2-chloro-6-pyrrol-1-ylpyrimidin-4-yl)amino]-N-[(4-cyanophenyl)methyl]propanamide;ethane;methylcyclohexane
CID 142039654
(2R)-N-[(4-cyanophenyl)methyl]-3-cyclohexyl-2-[(2-methoxy-6-pyrrol-1-ylpyrimidin-4-yl)amino]propanamide;ethane
CID 142039715
(2R)-N-[(4-cyanophenyl)methyl]-4-cyclohexyl-2-[[2-(cyclopropylamino)-6-pyrrol-1-ylpyrimidin-4-yl]amino]butanamide
CID 142039873
N-[(4-cyanophenyl)methyl]-4-cyclohexyl-3-methylbutanamide
CID 20814841
(2R)-3-cyclohexyl-N-[(4-isocyanophenyl)methyl]-2-[[6-pyrrol-1-yl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]propanamide
CID 59122086
(2R)-3-cyclohexyl-N-[(4-isocyanophenyl)methyl]-2-[(2-morpholin-4-yl-6-pyrrol-1-ylpyrimidin-4-yl)amino]propanamide
CID 59122241
3-cyclopentyl-2-[[2-(ethylamino)-6-pyrrol-1-ylpyrimidin-4-yl]amino]-N-[(4-isocyanophenyl)methyl]propanamide
CID 20814684
(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-(pyridin-3-ylmethylamino)-6-pyrrol-1-ylpyrimidin-4-yl]amino]propanamide
CID 59122297
(2R)-3-cyclohexyl-2-[[2-[[(2E)-2-hydroxyiminopropyl]amino]-6-pyrrol-1-ylpyrimidin-4-yl]amino]-N-[(4-isocyanophenyl)methyl]propanamide
CID 59122359
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 3-[(2-chloro-6-pyrrol-1-ylpyrimidin-4-yl)amino]-N-[(4-cyanophenyl)methyl]-4-cyclohexylbutanamide?
The IUPAC name of 3-[(2-chloro-6-pyrrol-1-ylpyrimidin-4-yl)amino]-N-[(4-cyanophenyl)methyl]-4-cyclohexylbutanamide (CID 20814562) is 3-[(2-chloro-6-pyrrol-1-ylpyrimidin-4-yl)amino]-N-[(4-cyanophenyl)methyl]-4-cyclohexylbutanamide.
What is the SMILES notation for 3-[(2-chloro-6-pyrrol-1-ylpyrimidin-4-yl)amino]-N-[(4-cyanophenyl)methyl]-4-cyclohexylbutanamide?
The canonical SMILES for 3-[(2-chloro-6-pyrrol-1-ylpyrimidin-4-yl)amino]-N-[(4-cyanophenyl)methyl]-4-cyclohexylbutanamide is N#Cc1ccc(CNC(=O)CC(CC2CCCCC2)Nc2cc(-n3cccc3)nc(Cl)n2)cc1.
What is the InChIKey of 3-[(2-chloro-6-pyrrol-1-ylpyrimidin-4-yl)amino]-N-[(4-cyanophenyl)methyl]-4-cyclohexylbutanamide?
The InChIKey is OERHUWZDRYDGOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29ClN6O/c27-26-31-23(16-24(32-26)33-12-4-5-13-33)30-22(14-19-6-2-1-3-7-19)15-25(34)29-18-21-10-8-20(17-28)9-11-21/h4-5,8-13,16,19,22H,1-3,6-7,14-15,18H2,(H,29,34)(H,30,31,32).
What are the key properties of 3-[(2-chloro-6-pyrrol-1-ylpyrimidin-4-yl)amino]-N-[(4-cyanophenyl)methyl]-4-cyclohexylbutanamide?
3-[(2-chloro-6-pyrrol-1-ylpyrimidin-4-yl)amino]-N-[(4-cyanophenyl)methyl]-4-cyclohexylbutanamide has a molecular weight of 477.01 g/mol, XLogP of 5.25, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-chloro-6-pyrrol-1-ylpyrimidin-4-yl)amino]-N-[(4-cyanophenyl)methyl]-4-cyclohexylbutanamide is sourced from PubChem (CID 20814562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).