4-[[4-[(2-acetamidocyclohexyl)amino]-5-chloropyrimidin-2-yl]amino]-N-(1-ethylpiperidin-4-yl)-3-methoxybenzamide

C27H38ClN7O3 — CID 77494993

IUPAC4-[[4-[(2-acetamidocyclohexyl)amino]-5-chloropyrimidin-2-yl]amino]-N-(1-ethylpiperidin-4-yl)-3-methoxybenzamide
SMILESCCN1CCC(NC(=O)c2ccc(Nc3ncc(Cl)c(NC4CCCCC4NC(C)=O)n3)c(OC)c2)CC1
InChIInChI=1S/C27H38ClN7O3/c1-4-35-13-11-19(12-14-35)31-26(37)18-9-10-23(24(15-18)38-3)33-27-29-16-20(28)25(34-27)32-22-8-6-5-7-21(22)30-17(2)36/h9-10,15-16,19,21-22H,4-8,11-14H2,1-3H3,(H,30,36)(H,31,37)(H2,29,32,33,34)
InChIKeySOOYZUHOLQGJQF-UHFFFAOYSA-N
MW544.10 g/mol
LogP3.96
Rot. Bonds9

About 4-[[4-[(2-acetamidocyclohexyl)amino]-5-chloropyrimidin-2-yl]amino]-N-(1-ethylpiperidin-4-yl)-3-methoxybenzamide

4-[[4-[(2-acetamidocyclohexyl)amino]-5-chloropyrimidin-2-yl]amino]-N-(1-ethylpiperidin-4-yl)-3-methoxybenzamide (PubChem CID 77494993) has the molecular formula C27H38ClN7O3 and a molecular weight of 544.10 g/mol. Its IUPAC name is 4-[[4-[(2-acetamidocyclohexyl)amino]-5-chloropyrimidin-2-yl]amino]-N-(1-ethylpiperidin-4-yl)-3-methoxybenzamide.

Molecular Properties

Compound Name4-[[4-[(2-acetamidocyclohexyl)amino]-5-chloropyrimidin-2-yl]amino]-N-(1-ethylpiperidin-4-yl)-3-methoxybenzamide
PubChem CID77494993
Molecular FormulaC27H38ClN7O3
Molecular Weight544.10 g/mol
Exact Mass543.27
IUPAC Name4-[[4-[(2-acetamidocyclohexyl)amino]-5-chloropyrimidin-2-yl]amino]-N-(1-ethylpiperidin-4-yl)-3-methoxybenzamide
SMILESCCN1CCC(NC(=O)c2ccc(Nc3ncc(Cl)c(NC4CCCCC4NC(C)=O)n3)c(OC)c2)CC1
InChIInChI=1S/C27H38ClN7O3/c1-4-35-13-11-19(12-14-35)31-26(37)18-9-10-23(24(15-18)38-3)33-27-29-16-20(28)25(34-27)32-22-8-6-5-7-21(22)30-17(2)36/h9-10,15-16,19,21-22H,4-8,11-14H2,1-3H3,(H,30,36)(H,31,37)(H2,29,32,33,34)
InChIKeySOOYZUHOLQGJQF-UHFFFAOYSA-N
XLogP3.96
TPSA120.51 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.10
LogP ≤ 53.96
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Related Compounds

4-[[4-[(2-acetamidocyclohexyl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide
CID 77494982
4-[(9-cyclopentyl-5-methyl-6-oxo-7,8-dihydropyrimido[4,5-b][1,4]diazepin-2-yl)amino]-N-(1-ethylpiperidin-4-yl)-3-methoxybenzamide
CID 42610856
3-[[4-[[(1S,2S)-2-acetamidocyclopentyl]amino]-5-chloropyrimidin-2-yl]amino]-4-methylbenzamide
CID 129132685
4-[[4-[(2-acetamidocyclohexyl)amino]-5-bromopyrimidin-2-yl]amino]-3-methoxy-N,N-dimethylbenzamide
CID 77494990
4-[[5-chloro-4-[[(1S,2S)-2-(2-oxopropyl)cyclohexyl]methyl]pyrimidin-2-yl]amino]-3-methoxy-N-(oxan-4-yl)benzamide
CID 58201027
2-chloro-4-[[5-chloro-4-[[2-[methyl(methylsulfonyl)amino]cyclohexyl]amino]pyrimidin-2-yl]amino]-5-methoxy-N-(1-methylpiperidin-4-yl)benzamide
CID 77495177
2-chloroacetyl chloride;3-methoxy-N-(1-methylpiperidin-4-yl)-4-[(5-methyl-4-piperidin-1-ylpyrimidin-2-yl)amino]benzamide
CID 123549057
4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-N-[1-(2-hydroxyethyl)piperidin-4-yl]-3-methoxybenzamide
CID 59139944
N-[(1R,2S)-2-[[5-chloro-2-(2-methoxyanilino)pyrimidin-4-yl]methyl]cyclohexyl]acetamide
CID 58200959
4-[[(7R)-9-cyclopentyl-7-ethyl-5-methyl-6-oxo-7,8-dihydropyrimido[4,5-b][1,4]diazepin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide
CID 42610722
4-[[5-bromo-4-(cyclohexylamino)pyrimidin-2-yl]amino]-3-methoxy-N-(2-methoxyethyl)benzamide
CID 91585033
3-methoxy-N-(1-methylpiperidin-4-yl)-4-[[4-[[(1R,2R)-1-(methylsulfonylmethylamino)-2,3-dihydro-1H-inden-2-yl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide
CID 67220755

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[(2-acetamidocyclohexyl)amino]-5-chloropyrimidin-2-yl]amino]-N-(1-ethylpiperidin-4-yl)-3-methoxybenzamide?
The IUPAC name of 4-[[4-[(2-acetamidocyclohexyl)amino]-5-chloropyrimidin-2-yl]amino]-N-(1-ethylpiperidin-4-yl)-3-methoxybenzamide (CID 77494993) is 4-[[4-[(2-acetamidocyclohexyl)amino]-5-chloropyrimidin-2-yl]amino]-N-(1-ethylpiperidin-4-yl)-3-methoxybenzamide.
What is the SMILES notation for 4-[[4-[(2-acetamidocyclohexyl)amino]-5-chloropyrimidin-2-yl]amino]-N-(1-ethylpiperidin-4-yl)-3-methoxybenzamide?
The canonical SMILES for 4-[[4-[(2-acetamidocyclohexyl)amino]-5-chloropyrimidin-2-yl]amino]-N-(1-ethylpiperidin-4-yl)-3-methoxybenzamide is CCN1CCC(NC(=O)c2ccc(Nc3ncc(Cl)c(NC4CCCCC4NC(C)=O)n3)c(OC)c2)CC1.
What is the InChIKey of 4-[[4-[(2-acetamidocyclohexyl)amino]-5-chloropyrimidin-2-yl]amino]-N-(1-ethylpiperidin-4-yl)-3-methoxybenzamide?
The InChIKey is SOOYZUHOLQGJQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38ClN7O3/c1-4-35-13-11-19(12-14-35)31-26(37)18-9-10-23(24(15-18)38-3)33-27-29-16-20(28)25(34-27)32-22-8-6-5-7-21(22)30-17(2)36/h9-10,15-16,19,21-22H,4-8,11-14H2,1-3H3,(H,30,36)(H,31,37)(H2,29,32,33,34).
What are the key properties of 4-[[4-[(2-acetamidocyclohexyl)amino]-5-chloropyrimidin-2-yl]amino]-N-(1-ethylpiperidin-4-yl)-3-methoxybenzamide?
4-[[4-[(2-acetamidocyclohexyl)amino]-5-chloropyrimidin-2-yl]amino]-N-(1-ethylpiperidin-4-yl)-3-methoxybenzamide has a molecular weight of 544.10 g/mol, XLogP of 3.96, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[(2-acetamidocyclohexyl)amino]-5-chloropyrimidin-2-yl]amino]-N-(1-ethylpiperidin-4-yl)-3-methoxybenzamide is sourced from PubChem (CID 77494993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).