4-[[5-chloro-4-[[(1S,2S)-2-(2-oxopropyl)cyclohexyl]methyl]pyrimidin-2-yl]amino]-3-methoxy-N-(oxan-4-yl)benzamide

C27H35ClN4O4 — CID 58201027

IUPAC4-[[5-chloro-4-[[(1S,2S)-2-(2-oxopropyl)cyclohexyl]methyl]pyrimidin-2-yl]amino]-3-methoxy-N-(oxan-4-yl)benzamide
SMILESCOc1cc(C(=O)NC2CCOCC2)ccc1Nc1ncc(Cl)c(C[C@@H]2CCCC[C@H]2CC(C)=O)n1
InChIInChI=1S/C27H35ClN4O4/c1-17(33)13-18-5-3-4-6-19(18)14-24-22(28)16-29-27(32-24)31-23-8-7-20(15-25(23)35-2)26(34)30-21-9-11-36-12-10-21/h7-8,15-16,18-19,21H,3-6,9-14H2,1-2H3,(H,30,34)(H,29,31,32)/t18-,19-/m0/s1
InChIKeyZZEDBMVESJKONM-OALUTQOASA-N
MW515.05 g/mol
LogP5.12
Rot. Bonds9

About 4-[[5-chloro-4-[[(1S,2S)-2-(2-oxopropyl)cyclohexyl]methyl]pyrimidin-2-yl]amino]-3-methoxy-N-(oxan-4-yl)benzamide

4-[[5-chloro-4-[[(1S,2S)-2-(2-oxopropyl)cyclohexyl]methyl]pyrimidin-2-yl]amino]-3-methoxy-N-(oxan-4-yl)benzamide (PubChem CID 58201027) has the molecular formula C27H35ClN4O4 and a molecular weight of 515.05 g/mol. Its IUPAC name is 4-[[5-chloro-4-[[(1S,2S)-2-(2-oxopropyl)cyclohexyl]methyl]pyrimidin-2-yl]amino]-3-methoxy-N-(oxan-4-yl)benzamide.

Molecular Properties

Compound Name4-[[5-chloro-4-[[(1S,2S)-2-(2-oxopropyl)cyclohexyl]methyl]pyrimidin-2-yl]amino]-3-methoxy-N-(oxan-4-yl)benzamide
PubChem CID58201027
Molecular FormulaC27H35ClN4O4
Molecular Weight515.05 g/mol
Exact Mass514.23
IUPAC Name4-[[5-chloro-4-[[(1S,2S)-2-(2-oxopropyl)cyclohexyl]methyl]pyrimidin-2-yl]amino]-3-methoxy-N-(oxan-4-yl)benzamide
SMILESCOc1cc(C(=O)NC2CCOCC2)ccc1Nc1ncc(Cl)c(C[C@@H]2CCCC[C@H]2CC(C)=O)n1
InChIInChI=1S/C27H35ClN4O4/c1-17(33)13-18-5-3-4-6-19(18)14-24-22(28)16-29-27(32-24)31-23-8-7-20(15-25(23)35-2)26(34)30-21-9-11-36-12-10-21/h7-8,15-16,18-19,21H,3-6,9-14H2,1-2H3,(H,30,34)(H,29,31,32)/t18-,19-/m0/s1
InChIKeyZZEDBMVESJKONM-OALUTQOASA-N
XLogP5.12
TPSA102.44 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.05
LogP ≤ 55.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-[(1R,2S)-2-[[5-chloro-2-(2-methoxyanilino)pyrimidin-4-yl]methyl]cyclohexyl]acetamide
CID 58200959
4-[[4-[[(1S,2S)-2-(2-cyclobutyl-2-oxoethyl)cyclohexyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide
CID 58201158
3-methoxy-4-[[4-[[(1S,2S)-2-(3-methoxy-2-oxopropyl)cyclohexyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide
CID 58200983
4-[[4-[(2-acetamidocyclohexyl)amino]-5-chloropyrimidin-2-yl]amino]-N-(1-ethylpiperidin-4-yl)-3-methoxybenzamide
CID 77494993
methyl 2-[2-[2-methoxy-4-(oxan-4-ylcarbamoyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]oxy-6-methylbenzoate
CID 143998918
4-[[4-[3-[(dimethylamino)methyl]-2-formylphenoxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxy-N-(oxan-4-yl)benzamide
CID 134301569
2-(4-chloro-2-methoxy-5-methylanilino)-N-cyclopentylpyrimidine-5-carboxamide
CID 109249701
[4-[[5-chloro-4-(2-methoxyethylamino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-morpholin-4-ylmethanone
CID 58539261
4-[[4-[[(1S,2R)-2-(methanesulfonamido)cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide
CID 58200999
3-chloro-N-cyclohexyl-4-methoxybenzamide
CID 56923251
2-(4-chloro-2-methoxy-5-methylanilino)-N-cyclohexylpyrimidine-5-carboxamide
CID 109250448
3-methoxy-4-[[5-methyl-9-(oxan-4-yl)-6-oxo-7,8-dihydropyrimido[4,5-b][1,4]diazepin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide
CID 42610785

Frequently Asked Questions

What is the IUPAC name of 4-[[5-chloro-4-[[(1S,2S)-2-(2-oxopropyl)cyclohexyl]methyl]pyrimidin-2-yl]amino]-3-methoxy-N-(oxan-4-yl)benzamide?
The IUPAC name of 4-[[5-chloro-4-[[(1S,2S)-2-(2-oxopropyl)cyclohexyl]methyl]pyrimidin-2-yl]amino]-3-methoxy-N-(oxan-4-yl)benzamide (CID 58201027) is 4-[[5-chloro-4-[[(1S,2S)-2-(2-oxopropyl)cyclohexyl]methyl]pyrimidin-2-yl]amino]-3-methoxy-N-(oxan-4-yl)benzamide.
What is the SMILES notation for 4-[[5-chloro-4-[[(1S,2S)-2-(2-oxopropyl)cyclohexyl]methyl]pyrimidin-2-yl]amino]-3-methoxy-N-(oxan-4-yl)benzamide?
The canonical SMILES for 4-[[5-chloro-4-[[(1S,2S)-2-(2-oxopropyl)cyclohexyl]methyl]pyrimidin-2-yl]amino]-3-methoxy-N-(oxan-4-yl)benzamide is COc1cc(C(=O)NC2CCOCC2)ccc1Nc1ncc(Cl)c(C[C@@H]2CCCC[C@H]2CC(C)=O)n1.
What is the InChIKey of 4-[[5-chloro-4-[[(1S,2S)-2-(2-oxopropyl)cyclohexyl]methyl]pyrimidin-2-yl]amino]-3-methoxy-N-(oxan-4-yl)benzamide?
The InChIKey is ZZEDBMVESJKONM-OALUTQOASA-N. The full InChI is InChI=1S/C27H35ClN4O4/c1-17(33)13-18-5-3-4-6-19(18)14-24-22(28)16-29-27(32-24)31-23-8-7-20(15-25(23)35-2)26(34)30-21-9-11-36-12-10-21/h7-8,15-16,18-19,21H,3-6,9-14H2,1-2H3,(H,30,34)(H,29,31,32)/t18-,19-/m0/s1.
What are the key properties of 4-[[5-chloro-4-[[(1S,2S)-2-(2-oxopropyl)cyclohexyl]methyl]pyrimidin-2-yl]amino]-3-methoxy-N-(oxan-4-yl)benzamide?
4-[[5-chloro-4-[[(1S,2S)-2-(2-oxopropyl)cyclohexyl]methyl]pyrimidin-2-yl]amino]-3-methoxy-N-(oxan-4-yl)benzamide has a molecular weight of 515.05 g/mol, XLogP of 5.12, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-chloro-4-[[(1S,2S)-2-(2-oxopropyl)cyclohexyl]methyl]pyrimidin-2-yl]amino]-3-methoxy-N-(oxan-4-yl)benzamide is sourced from PubChem (CID 58201027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).