2-chloro-N-[[4-[[2-(3,5-dimethylanilino)-5-methylpyrimidin-4-yl]amino]phenyl]methyl]cyclopropane-1-sulfonamide

C23H26ClN5O2S — CID 67093827

IUPAC2-chloro-N-[[4-[[2-(3,5-dimethylanilino)-5-methylpyrimidin-4-yl]amino]phenyl]methyl]cyclopropane-1-sulfonamide
SMILESCc1cc(C)cc(Nc2ncc(C)c(Nc3ccc(CNS(=O)(=O)C4CC4Cl)cc3)n2)c1
InChIInChI=1S/C23H26ClN5O2S/c1-14-8-15(2)10-19(9-14)28-23-25-12-16(3)22(29-23)27-18-6-4-17(5-7-18)13-26-32(30,31)21-11-20(21)24/h4-10,12,20-21,26H,11,13H2,1-3H3,(H2,25,27,28,29)
InChIKeyPEFHSKPUHYMFED-UHFFFAOYSA-N
MW472.01 g/mol
LogP4.69
Rot. Bonds8

About 2-chloro-N-[[4-[[2-(3,5-dimethylanilino)-5-methylpyrimidin-4-yl]amino]phenyl]methyl]cyclopropane-1-sulfonamide

2-chloro-N-[[4-[[2-(3,5-dimethylanilino)-5-methylpyrimidin-4-yl]amino]phenyl]methyl]cyclopropane-1-sulfonamide (PubChem CID 67093827) has the molecular formula C23H26ClN5O2S and a molecular weight of 472.01 g/mol. Its IUPAC name is 2-chloro-N-[[4-[[2-(3,5-dimethylanilino)-5-methylpyrimidin-4-yl]amino]phenyl]methyl]cyclopropane-1-sulfonamide.

Molecular Properties

Compound Name2-chloro-N-[[4-[[2-(3,5-dimethylanilino)-5-methylpyrimidin-4-yl]amino]phenyl]methyl]cyclopropane-1-sulfonamide
PubChem CID67093827
Molecular FormulaC23H26ClN5O2S
Molecular Weight472.01 g/mol
Exact Mass471.15
IUPAC Name2-chloro-N-[[4-[[2-(3,5-dimethylanilino)-5-methylpyrimidin-4-yl]amino]phenyl]methyl]cyclopropane-1-sulfonamide
SMILESCc1cc(C)cc(Nc2ncc(C)c(Nc3ccc(CNS(=O)(=O)C4CC4Cl)cc3)n2)c1
InChIInChI=1S/C23H26ClN5O2S/c1-14-8-15(2)10-19(9-14)28-23-25-12-16(3)22(29-23)27-18-6-4-17(5-7-18)13-26-32(30,31)21-11-20(21)24/h4-10,12,20-21,26H,11,13H2,1-3H3,(H2,25,27,28,29)
InChIKeyPEFHSKPUHYMFED-UHFFFAOYSA-N
XLogP4.69
TPSA96.01 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.01
LogP ≤ 54.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze 2-chloro-N-[[4-[[2-(3,5-dimethylanilino)-5-methylpyrimidin-4-yl]amino]phenyl]methyl]cyclopropane-1-sulfonamide with MolForge

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Related Compounds

N-[[4-[[2-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]amino]phenyl]methyl]cyclopropanesulfonamide
CID 58217539
5-[[4-[4-[(cyclopropylsulfonylamino)methyl]anilino]-5-methylpyrimidin-2-yl]amino]-N-ethyl-2-methylbenzenesulfonamide
CID 69263967
4-[[4-[4-[(cyclopropylsulfonylamino)methyl]anilino]-5-methylpyrimidin-2-yl]amino]-N-phenylbenzenesulfonamide
CID 69264037
N-benzyl-3-[[4-[4-[(cyclopropylsulfonylamino)methyl]anilino]-5-methylpyrimidin-2-yl]amino]benzenesulfonamide
CID 69263619
N-[[4-[[2-(3-chloro-4-methoxy-5-methylanilino)-5-ethylpyrimidin-4-yl]amino]phenyl]methyl]cyclopropanesulfonamide
CID 67093777
3-[[4-[4-[(ethylsulfonylamino)methyl]anilino]-5-methylpyrimidin-2-yl]amino]benzenesulfonamide
CID 69262625
N-[[4-[[2-(3,5-dichloro-4-methoxyanilino)-5-ethylpyrimidin-4-yl]amino]phenyl]methyl]cyclopropanesulfonamide
CID 67093890
2-methyl-5-[[5-methyl-4-[4-[(2,2,2-trifluoroethylsulfonylamino)methyl]anilino]pyrimidin-2-yl]amino]benzenesulfonamide
CID 24743767
3-[[5-methyl-4-[4-[(propan-2-ylsulfonylamino)methyl]anilino]pyrimidin-2-yl]amino]benzenesulfonamide
CID 24743703
5-chloro-2-(4-ethoxy-3,5-dimethylanilino)-4-[4-[(sulfamoylamino)methyl]anilino]pyrimidine
CID 67093726
4-[[5-chloro-4-[4-[(cyclopropylsulfonylamino)methyl]anilino]pyrimidin-2-yl]amino]benzenesulfonamide
CID 69263458
5-[[4-[3-[(cyclopropylsulfonylamino)methyl]anilino]-5-methylpyrimidin-2-yl]amino]-2-methyl-N-propan-2-ylbenzenesulfonamide
CID 69263539

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[[4-[[2-(3,5-dimethylanilino)-5-methylpyrimidin-4-yl]amino]phenyl]methyl]cyclopropane-1-sulfonamide?
The IUPAC name of 2-chloro-N-[[4-[[2-(3,5-dimethylanilino)-5-methylpyrimidin-4-yl]amino]phenyl]methyl]cyclopropane-1-sulfonamide (CID 67093827) is 2-chloro-N-[[4-[[2-(3,5-dimethylanilino)-5-methylpyrimidin-4-yl]amino]phenyl]methyl]cyclopropane-1-sulfonamide.
What is the SMILES notation for 2-chloro-N-[[4-[[2-(3,5-dimethylanilino)-5-methylpyrimidin-4-yl]amino]phenyl]methyl]cyclopropane-1-sulfonamide?
The canonical SMILES for 2-chloro-N-[[4-[[2-(3,5-dimethylanilino)-5-methylpyrimidin-4-yl]amino]phenyl]methyl]cyclopropane-1-sulfonamide is Cc1cc(C)cc(Nc2ncc(C)c(Nc3ccc(CNS(=O)(=O)C4CC4Cl)cc3)n2)c1.
What is the InChIKey of 2-chloro-N-[[4-[[2-(3,5-dimethylanilino)-5-methylpyrimidin-4-yl]amino]phenyl]methyl]cyclopropane-1-sulfonamide?
The InChIKey is PEFHSKPUHYMFED-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26ClN5O2S/c1-14-8-15(2)10-19(9-14)28-23-25-12-16(3)22(29-23)27-18-6-4-17(5-7-18)13-26-32(30,31)21-11-20(21)24/h4-10,12,20-21,26H,11,13H2,1-3H3,(H2,25,27,28,29).
What are the key properties of 2-chloro-N-[[4-[[2-(3,5-dimethylanilino)-5-methylpyrimidin-4-yl]amino]phenyl]methyl]cyclopropane-1-sulfonamide?
2-chloro-N-[[4-[[2-(3,5-dimethylanilino)-5-methylpyrimidin-4-yl]amino]phenyl]methyl]cyclopropane-1-sulfonamide has a molecular weight of 472.01 g/mol, XLogP of 4.69, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[[4-[[2-(3,5-dimethylanilino)-5-methylpyrimidin-4-yl]amino]phenyl]methyl]cyclopropane-1-sulfonamide is sourced from PubChem (CID 67093827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).