N-[[4-[[2-(3,5-dichloro-4-methoxyanilino)-5-ethylpyrimidin-4-yl]amino]phenyl]methyl]cyclopropanesulfonamide

C23H25Cl2N5O3S — CID 67093890

IUPACN-[[4-[[2-(3,5-dichloro-4-methoxyanilino)-5-ethylpyrimidin-4-yl]amino]phenyl]methyl]cyclopropanesulfonamide
SMILESCCc1cnc(Nc2cc(Cl)c(OC)c(Cl)c2)nc1Nc1ccc(CNS(=O)(=O)C2CC2)cc1
InChIInChI=1S/C23H25Cl2N5O3S/c1-3-15-13-26-23(29-17-10-19(24)21(33-2)20(25)11-17)30-22(15)28-16-6-4-14(5-7-16)12-27-34(31,32)18-8-9-18/h4-7,10-11,13,18,27H,3,8-9,12H2,1-2H3,(H2,26,28,29,30)
InChIKeySGIWXJSBHYJJQQ-UHFFFAOYSA-N
MW522.46 g/mol
LogP5.42
Rot. Bonds10

About N-[[4-[[2-(3,5-dichloro-4-methoxyanilino)-5-ethylpyrimidin-4-yl]amino]phenyl]methyl]cyclopropanesulfonamide

N-[[4-[[2-(3,5-dichloro-4-methoxyanilino)-5-ethylpyrimidin-4-yl]amino]phenyl]methyl]cyclopropanesulfonamide (PubChem CID 67093890) has the molecular formula C23H25Cl2N5O3S and a molecular weight of 522.46 g/mol. Its IUPAC name is N-[[4-[[2-(3,5-dichloro-4-methoxyanilino)-5-ethylpyrimidin-4-yl]amino]phenyl]methyl]cyclopropanesulfonamide.

Molecular Properties

Compound NameN-[[4-[[2-(3,5-dichloro-4-methoxyanilino)-5-ethylpyrimidin-4-yl]amino]phenyl]methyl]cyclopropanesulfonamide
PubChem CID67093890
Molecular FormulaC23H25Cl2N5O3S
Molecular Weight522.46 g/mol
Exact Mass521.11
IUPAC NameN-[[4-[[2-(3,5-dichloro-4-methoxyanilino)-5-ethylpyrimidin-4-yl]amino]phenyl]methyl]cyclopropanesulfonamide
SMILESCCc1cnc(Nc2cc(Cl)c(OC)c(Cl)c2)nc1Nc1ccc(CNS(=O)(=O)C2CC2)cc1
InChIInChI=1S/C23H25Cl2N5O3S/c1-3-15-13-26-23(29-17-10-19(24)21(33-2)20(25)11-17)30-22(15)28-16-6-4-14(5-7-16)12-27-34(31,32)18-8-9-18/h4-7,10-11,13,18,27H,3,8-9,12H2,1-2H3,(H2,26,28,29,30)
InChIKeySGIWXJSBHYJJQQ-UHFFFAOYSA-N
XLogP5.42
TPSA105.24 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.46
LogP ≤ 55.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

N-[[4-[[2-(3-chloro-4-methoxy-5-methylanilino)-5-ethylpyrimidin-4-yl]amino]phenyl]methyl]cyclopropanesulfonamide
CID 67093777
4-[[5-chloro-4-[4-[(cyclopropylsulfonylamino)methyl]anilino]pyrimidin-2-yl]amino]benzenesulfonamide
CID 69263458
5-[[4-[4-[(cyclopropylsulfonylamino)methyl]anilino]-5-methylpyrimidin-2-yl]amino]-N-ethyl-2-methylbenzenesulfonamide
CID 69263967
N-benzyl-3-[[4-[4-[(cyclopropylsulfonylamino)methyl]anilino]-5-methylpyrimidin-2-yl]amino]benzenesulfonamide
CID 69263619
N-[[3-[[5-chloro-2-[4-(1-methylpiperidin-4-yl)anilino]pyrimidin-4-yl]amino]phenyl]methyl]cyclopropanesulfonamide
CID 25073488
N-[[4-[[5-chloro-2-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]amino]phenyl]methyl]cyclopropanesulfonamide;N-[[4-[[2-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]amino]phenyl]methyl]cyclopropanesulfonamide;4-N-(2-ethylsulfonyl-3,4-dihydro-1H-isoquinolin-6-yl)-2-N-(4-methoxy-3,5-dimethylphenyl)-5-methylpyrimidine-2,4-diamine
CID 159563386
4-[[4-[4-[(cyclopropylsulfonylamino)methyl]anilino]-5-methylpyrimidin-2-yl]amino]-N-phenylbenzenesulfonamide
CID 69264037
N-[[4-[[2-[[(8bR)-2-oxo-1,3a,4,8b-tetrahydroindeno[1,2-d][1,3]oxazol-7-yl]amino]-5-chloropyrimidin-4-yl]amino]phenyl]methyl]cyclopropanesulfonamide
CID 58496226
5-chloro-2-(3,4-dimethoxy-5-methylanilino)-4-[4-[(dimethylsulfamoylamino)methyl]anilino]pyrimidine
CID 25070986
5-chloro-2-(4-ethoxy-3,5-dimethylanilino)-4-[4-[(sulfamoylamino)methyl]anilino]pyrimidine
CID 67093726
N-[[4-[[2-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]amino]phenyl]methyl]cyclopropanesulfonamide
CID 58217539
N-[4-[[5-chloro-2-(3-chloro-4,5-dimethoxyanilino)pyrimidin-4-yl]amino]-3-methylphenyl]cyclopropanesulfonamide
CID 25073795

Frequently Asked Questions

What is the IUPAC name of N-[[4-[[2-(3,5-dichloro-4-methoxyanilino)-5-ethylpyrimidin-4-yl]amino]phenyl]methyl]cyclopropanesulfonamide?
The IUPAC name of N-[[4-[[2-(3,5-dichloro-4-methoxyanilino)-5-ethylpyrimidin-4-yl]amino]phenyl]methyl]cyclopropanesulfonamide (CID 67093890) is N-[[4-[[2-(3,5-dichloro-4-methoxyanilino)-5-ethylpyrimidin-4-yl]amino]phenyl]methyl]cyclopropanesulfonamide.
What is the SMILES notation for N-[[4-[[2-(3,5-dichloro-4-methoxyanilino)-5-ethylpyrimidin-4-yl]amino]phenyl]methyl]cyclopropanesulfonamide?
The canonical SMILES for N-[[4-[[2-(3,5-dichloro-4-methoxyanilino)-5-ethylpyrimidin-4-yl]amino]phenyl]methyl]cyclopropanesulfonamide is CCc1cnc(Nc2cc(Cl)c(OC)c(Cl)c2)nc1Nc1ccc(CNS(=O)(=O)C2CC2)cc1.
What is the InChIKey of N-[[4-[[2-(3,5-dichloro-4-methoxyanilino)-5-ethylpyrimidin-4-yl]amino]phenyl]methyl]cyclopropanesulfonamide?
The InChIKey is SGIWXJSBHYJJQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25Cl2N5O3S/c1-3-15-13-26-23(29-17-10-19(24)21(33-2)20(25)11-17)30-22(15)28-16-6-4-14(5-7-16)12-27-34(31,32)18-8-9-18/h4-7,10-11,13,18,27H,3,8-9,12H2,1-2H3,(H2,26,28,29,30).
What are the key properties of N-[[4-[[2-(3,5-dichloro-4-methoxyanilino)-5-ethylpyrimidin-4-yl]amino]phenyl]methyl]cyclopropanesulfonamide?
N-[[4-[[2-(3,5-dichloro-4-methoxyanilino)-5-ethylpyrimidin-4-yl]amino]phenyl]methyl]cyclopropanesulfonamide has a molecular weight of 522.46 g/mol, XLogP of 5.42, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[[2-(3,5-dichloro-4-methoxyanilino)-5-ethylpyrimidin-4-yl]amino]phenyl]methyl]cyclopropanesulfonamide is sourced from PubChem (CID 67093890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).