4-[[4-amino-5-chloro-6-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-N-cyclohexyl-3-methoxybenzamide

C27H33ClN6O4S — CID 143775055

IUPAC4-[[4-amino-5-chloro-6-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-N-cyclohexyl-3-methoxybenzamide
SMILESCOc1cc(C(=O)NC2CCCCC2)ccc1Nc1nc(N)c(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1
InChIInChI=1S/C27H33ClN6O4S/c1-16(2)39(36,37)22-12-8-7-11-20(22)31-25-23(28)24(29)33-27(34-25)32-19-14-13-17(15-21(19)38-3)26(35)30-18-9-5-4-6-10-18/h7-8,11-16,18H,4-6,9-10H2,1-3H3,(H,30,35)(H4,29,31,32,33,34)
InChIKeyUYVMDZRFUUKBBE-UHFFFAOYSA-N
MW573.12 g/mol
LogP5.45
Rot. Bonds9

About 4-[[4-amino-5-chloro-6-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-N-cyclohexyl-3-methoxybenzamide

4-[[4-amino-5-chloro-6-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-N-cyclohexyl-3-methoxybenzamide (PubChem CID 143775055) has the molecular formula C27H33ClN6O4S and a molecular weight of 573.12 g/mol. Its IUPAC name is 4-[[4-amino-5-chloro-6-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-N-cyclohexyl-3-methoxybenzamide.

Molecular Properties

Compound Name4-[[4-amino-5-chloro-6-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-N-cyclohexyl-3-methoxybenzamide
PubChem CID143775055
Molecular FormulaC27H33ClN6O4S
Molecular Weight573.12 g/mol
Exact Mass572.20
IUPAC Name4-[[4-amino-5-chloro-6-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-N-cyclohexyl-3-methoxybenzamide
SMILESCOc1cc(C(=O)NC2CCCCC2)ccc1Nc1nc(N)c(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1
InChIInChI=1S/C27H33ClN6O4S/c1-16(2)39(36,37)22-12-8-7-11-20(22)31-25-23(28)24(29)33-27(34-25)32-19-14-13-17(15-21(19)38-3)26(35)30-18-9-5-4-6-10-18/h7-8,11-16,18H,4-6,9-10H2,1-3H3,(H,30,35)(H4,29,31,32,33,34)
InChIKeyUYVMDZRFUUKBBE-UHFFFAOYSA-N
XLogP5.45
TPSA148.33 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.12
LogP ≤ 55.45
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Related Compounds

[4-[[4-amino-5-chloro-6-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-[3-(dimethylamino)pyrrolidin-1-yl]methanone
CID 25253640
1-[4-[[4-amino-5-chloro-6-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidine-4-carboxamide
CID 25226117
[4-[[4-amino-5-chloro-6-(2-methylsulfonylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-(4-piperidin-1-ylpiperidin-1-yl)methanone
CID 68894280
5-chloro-2-N-(2-ethoxy-4-morpholin-4-ylphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4,6-triamine
CID 25225945
4-[4-[[4-amino-5-chloro-6-(2-methylsulfonylanilino)pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]-N-methylbenzamide
CID 25254124
2-[3-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-2-oxoimidazolidin-1-yl]acetamide
CID 155563060
1-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-3-(2-oxo-2-piperidin-1-ylethyl)imidazolidin-2-one
CID 155541352
N-cyclohexyl-4-methoxy-3-sulfamoylbenzamide
CID 60635033
5-(cyclohexylcarbamoyl)-2-methoxybenzenesulfonyl chloride
CID 65366957
1-[3-methoxy-4-[[4-(2-propan-2-ylsulfonylanilino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]piperidin-4-ol
CID 118713007
N-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-2-(dimethylamino)acetamide
CID 145195384
2-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]sulfonyl-1-(4-methylpiperidin-1-yl)ethanone
CID 162672561

Frequently Asked Questions

What is the IUPAC name of 4-[[4-amino-5-chloro-6-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-N-cyclohexyl-3-methoxybenzamide?
The IUPAC name of 4-[[4-amino-5-chloro-6-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-N-cyclohexyl-3-methoxybenzamide (CID 143775055) is 4-[[4-amino-5-chloro-6-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-N-cyclohexyl-3-methoxybenzamide.
What is the SMILES notation for 4-[[4-amino-5-chloro-6-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-N-cyclohexyl-3-methoxybenzamide?
The canonical SMILES for 4-[[4-amino-5-chloro-6-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-N-cyclohexyl-3-methoxybenzamide is COc1cc(C(=O)NC2CCCCC2)ccc1Nc1nc(N)c(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1.
What is the InChIKey of 4-[[4-amino-5-chloro-6-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-N-cyclohexyl-3-methoxybenzamide?
The InChIKey is UYVMDZRFUUKBBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33ClN6O4S/c1-16(2)39(36,37)22-12-8-7-11-20(22)31-25-23(28)24(29)33-27(34-25)32-19-14-13-17(15-21(19)38-3)26(35)30-18-9-5-4-6-10-18/h7-8,11-16,18H,4-6,9-10H2,1-3H3,(H,30,35)(H4,29,31,32,33,34).
What are the key properties of 4-[[4-amino-5-chloro-6-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-N-cyclohexyl-3-methoxybenzamide?
4-[[4-amino-5-chloro-6-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-N-cyclohexyl-3-methoxybenzamide has a molecular weight of 573.12 g/mol, XLogP of 5.45, 9 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-amino-5-chloro-6-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-N-cyclohexyl-3-methoxybenzamide is sourced from PubChem (CID 143775055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).