[4-[[5-chloro-4-(2-cyclohexylsulfonylanilino)pyrimidin-2-yl]amino]-3-ethoxyphenyl]-morpholin-4-ylmethanone

C29H34ClN5O5S — CID 58235658

IUPAC[4-[[5-chloro-4-(2-cyclohexylsulfonylanilino)pyrimidin-2-yl]amino]-3-ethoxyphenyl]-morpholin-4-ylmethanone
SMILESCCOc1cc(C(=O)N2CCOCC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C2CCCCC2)n1
InChIInChI=1S/C29H34ClN5O5S/c1-2-40-25-18-20(28(36)35-14-16-39-17-15-35)12-13-23(25)33-29-31-19-22(30)27(34-29)32-24-10-6-7-11-26(24)41(37,38)21-8-4-3-5-9-21/h6-7,10-13,18-19,21H,2-5,8-9,14-17H2,1H3,(H2,31,32,33,34)
InChIKeyPFTGSOUFJVJZRE-UHFFFAOYSA-N
MW600.14 g/mol
LogP5.59
Rot. Bonds9

About [4-[[5-chloro-4-(2-cyclohexylsulfonylanilino)pyrimidin-2-yl]amino]-3-ethoxyphenyl]-morpholin-4-ylmethanone

[4-[[5-chloro-4-(2-cyclohexylsulfonylanilino)pyrimidin-2-yl]amino]-3-ethoxyphenyl]-morpholin-4-ylmethanone (PubChem CID 58235658) has the molecular formula C29H34ClN5O5S and a molecular weight of 600.14 g/mol. Its IUPAC name is [4-[[5-chloro-4-(2-cyclohexylsulfonylanilino)pyrimidin-2-yl]amino]-3-ethoxyphenyl]-morpholin-4-ylmethanone.

Molecular Properties

Compound Name[4-[[5-chloro-4-(2-cyclohexylsulfonylanilino)pyrimidin-2-yl]amino]-3-ethoxyphenyl]-morpholin-4-ylmethanone
PubChem CID58235658
Molecular FormulaC29H34ClN5O5S
Molecular Weight600.14 g/mol
Exact Mass599.20
IUPAC Name[4-[[5-chloro-4-(2-cyclohexylsulfonylanilino)pyrimidin-2-yl]amino]-3-ethoxyphenyl]-morpholin-4-ylmethanone
SMILESCCOc1cc(C(=O)N2CCOCC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C2CCCCC2)n1
InChIInChI=1S/C29H34ClN5O5S/c1-2-40-25-18-20(28(36)35-14-16-39-17-15-35)12-13-23(25)33-29-31-19-22(30)27(34-29)32-24-10-6-7-11-26(24)41(37,38)21-8-4-3-5-9-21/h6-7,10-13,18-19,21H,2-5,8-9,14-17H2,1H3,(H2,31,32,33,34)
InChIKeyPFTGSOUFJVJZRE-UHFFFAOYSA-N
XLogP5.59
TPSA122.75 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.14
LogP ≤ 55.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

2-[[2-[2-ethoxy-4-(morpholine-4-carbonyl)anilino]-5-iodopyrimidin-4-yl]amino]-N-methylbenzenesulfonamide
CID 70797368
5-chloro-4-N-(2-cyclohexylsulfonylphenyl)-2-N-[2-ethoxy-4-(1-ethylpyrrolidin-3-yl)oxyphenyl]pyrimidine-2,4-diamine
CID 11692889
[4-[[5-chloro-4-(2-methoxyethylamino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-morpholin-4-ylmethanone
CID 58539261
N-[5-chloro-4-(2-cyclopentylsulfonylanilino)pyrimidin-2-yl]hydroxylamine
CID 143003266
2-[[5-chloro-2-[2-ethoxy-4-[(3R)-3-methylpyrrolidin-1-yl]anilino]pyrimidin-4-yl]amino]-N-methylbenzenesulfonamide
CID 59737649
2-[[5-chloro-2-[2-methoxy-5-(4-methylpiperazine-1-carbonyl)anilino]pyrimidin-4-yl]amino]-N-cyclobutylbenzenesulfonamide
CID 59737708
2-[[5-chloro-2-[2-ethoxy-4-(4-piperidin-1-ylpiperidin-1-yl)anilino]pyrimidin-4-yl]amino]-N-propan-2-ylbenzenesulfonamide
CID 59737770
2-[[5-chloro-2-(2-methoxy-4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]-N-ethyl-N-methylbenzenesulfonamide
CID 11656686
1-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-3-ethoxyphenyl]piperidine-3-carboxamide
CID 59737689
[4-[(5-chloro-4-methoxypyrimidin-2-yl)amino]-3-(2-fluoroethoxy)phenyl]-morpholin-4-ylmethanone
CID 71582693
[4-[[5-chloro-4-(methylamino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-(3-morpholin-4-ylazetidin-1-yl)methanone
CID 58539103
2-[[5-chloro-2-[2-ethoxy-4-(1-ethylpyrrolidin-3-yl)oxyanilino]pyrimidin-4-yl]amino]-N-propan-2-ylbenzenesulfonamide
CID 11706885

Frequently Asked Questions

What is the IUPAC name of [4-[[5-chloro-4-(2-cyclohexylsulfonylanilino)pyrimidin-2-yl]amino]-3-ethoxyphenyl]-morpholin-4-ylmethanone?
The IUPAC name of [4-[[5-chloro-4-(2-cyclohexylsulfonylanilino)pyrimidin-2-yl]amino]-3-ethoxyphenyl]-morpholin-4-ylmethanone (CID 58235658) is [4-[[5-chloro-4-(2-cyclohexylsulfonylanilino)pyrimidin-2-yl]amino]-3-ethoxyphenyl]-morpholin-4-ylmethanone.
What is the SMILES notation for [4-[[5-chloro-4-(2-cyclohexylsulfonylanilino)pyrimidin-2-yl]amino]-3-ethoxyphenyl]-morpholin-4-ylmethanone?
The canonical SMILES for [4-[[5-chloro-4-(2-cyclohexylsulfonylanilino)pyrimidin-2-yl]amino]-3-ethoxyphenyl]-morpholin-4-ylmethanone is CCOc1cc(C(=O)N2CCOCC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C2CCCCC2)n1.
What is the InChIKey of [4-[[5-chloro-4-(2-cyclohexylsulfonylanilino)pyrimidin-2-yl]amino]-3-ethoxyphenyl]-morpholin-4-ylmethanone?
The InChIKey is PFTGSOUFJVJZRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34ClN5O5S/c1-2-40-25-18-20(28(36)35-14-16-39-17-15-35)12-13-23(25)33-29-31-19-22(30)27(34-29)32-24-10-6-7-11-26(24)41(37,38)21-8-4-3-5-9-21/h6-7,10-13,18-19,21H,2-5,8-9,14-17H2,1H3,(H2,31,32,33,34).
What are the key properties of [4-[[5-chloro-4-(2-cyclohexylsulfonylanilino)pyrimidin-2-yl]amino]-3-ethoxyphenyl]-morpholin-4-ylmethanone?
[4-[[5-chloro-4-(2-cyclohexylsulfonylanilino)pyrimidin-2-yl]amino]-3-ethoxyphenyl]-morpholin-4-ylmethanone has a molecular weight of 600.14 g/mol, XLogP of 5.59, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[5-chloro-4-(2-cyclohexylsulfonylanilino)pyrimidin-2-yl]amino]-3-ethoxyphenyl]-morpholin-4-ylmethanone is sourced from PubChem (CID 58235658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).