N-[4-[(4-anilino-6-methylpyrimidin-2-yl)amino]phenyl]-2-methyl-5-propan-2-ylbenzenesulfonamide

C27H29N5O2S — CID 27536941

IUPACN-[4-[(4-anilino-6-methylpyrimidin-2-yl)amino]phenyl]-2-methyl-5-propan-2-ylbenzenesulfonamide
SMILESCc1cc(Nc2ccccc2)nc(Nc2ccc(NS(=O)(=O)c3cc(C(C)C)ccc3C)cc2)n1
InChIInChI=1S/C27H29N5O2S/c1-18(2)21-11-10-19(3)25(17-21)35(33,34)32-24-14-12-23(13-15-24)30-27-28-20(4)16-26(31-27)29-22-8-6-5-7-9-22/h5-18,32H,1-4H3,(H2,28,29,30,31)
InChIKeyUMIOGSADUJZBMR-UHFFFAOYSA-N
MW487.63 g/mol
LogP6.50
Rot. Bonds8

About N-[4-[(4-anilino-6-methylpyrimidin-2-yl)amino]phenyl]-2-methyl-5-propan-2-ylbenzenesulfonamide

N-[4-[(4-anilino-6-methylpyrimidin-2-yl)amino]phenyl]-2-methyl-5-propan-2-ylbenzenesulfonamide (PubChem CID 27536941) has the molecular formula C27H29N5O2S and a molecular weight of 487.63 g/mol. Its IUPAC name is N-[4-[(4-anilino-6-methylpyrimidin-2-yl)amino]phenyl]-2-methyl-5-propan-2-ylbenzenesulfonamide.

Molecular Properties

Compound NameN-[4-[(4-anilino-6-methylpyrimidin-2-yl)amino]phenyl]-2-methyl-5-propan-2-ylbenzenesulfonamide
PubChem CID27536941
Molecular FormulaC27H29N5O2S
Molecular Weight487.63 g/mol
Exact Mass487.20
IUPAC NameN-[4-[(4-anilino-6-methylpyrimidin-2-yl)amino]phenyl]-2-methyl-5-propan-2-ylbenzenesulfonamide
SMILESCc1cc(Nc2ccccc2)nc(Nc2ccc(NS(=O)(=O)c3cc(C(C)C)ccc3C)cc2)n1
InChIInChI=1S/C27H29N5O2S/c1-18(2)21-11-10-19(3)25(17-21)35(33,34)32-24-14-12-23(13-15-24)30-27-28-20(4)16-26(31-27)29-22-8-6-5-7-9-22/h5-18,32H,1-4H3,(H2,28,29,30,31)
InChIKeyUMIOGSADUJZBMR-UHFFFAOYSA-N
XLogP6.50
TPSA96.01 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.63
LogP ≤ 56.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze N-[4-[(4-anilino-6-methylpyrimidin-2-yl)amino]phenyl]-2-methyl-5-propan-2-ylbenzenesulfonamide with MolForge

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Related Compounds

5-fluoro-2-methyl-N-[4-[[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]benzenesulfonamide
CID 53048980
N-(4-fluorophenyl)-2-methyl-5-propan-2-ylbenzenesulfonamide
CID 6456729
N-[4-[[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]-2-(trifluoromethoxy)benzenesulfonamide
CID 122296240
4-[(2-methyl-5-propan-2-ylphenyl)sulfonylamino]benzoic acid
CID 50876036
4-fluoro-2-methyl-N-[4-[[4-methyl-6-(4-methylanilino)pyrimidin-2-yl]amino]phenyl]benzenesulfonamide
CID 122286910
N-[4-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]phenyl]-2-(trifluoromethoxy)benzenesulfonamide
CID 122287164
4-methoxy-N-[4-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]phenyl]benzenesulfonamide
CID 27478634
5-methyl-N-[4-[[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]thiophene-2-sulfonamide
CID 122296217
1-methyl-N-[4-[[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]-2-propan-2-ylimidazole-4-sulfonamide
CID 122296255
1-methyl-N-[4-[[4-methyl-6-(4-methylanilino)pyrimidin-2-yl]amino]phenyl]-2-propan-2-ylimidazole-4-sulfonamide
CID 122286920
methyl 4-[(2-anilino-6-methylpyrimidin-4-yl)amino]benzoate
CID 112926950
6-methyl-4-N-phenyl-2-N-pyridin-4-ylpyrimidine-2,4-diamine
CID 117083923

Frequently Asked Questions

What is the IUPAC name of N-[4-[(4-anilino-6-methylpyrimidin-2-yl)amino]phenyl]-2-methyl-5-propan-2-ylbenzenesulfonamide?
The IUPAC name of N-[4-[(4-anilino-6-methylpyrimidin-2-yl)amino]phenyl]-2-methyl-5-propan-2-ylbenzenesulfonamide (CID 27536941) is N-[4-[(4-anilino-6-methylpyrimidin-2-yl)amino]phenyl]-2-methyl-5-propan-2-ylbenzenesulfonamide.
What is the SMILES notation for N-[4-[(4-anilino-6-methylpyrimidin-2-yl)amino]phenyl]-2-methyl-5-propan-2-ylbenzenesulfonamide?
The canonical SMILES for N-[4-[(4-anilino-6-methylpyrimidin-2-yl)amino]phenyl]-2-methyl-5-propan-2-ylbenzenesulfonamide is Cc1cc(Nc2ccccc2)nc(Nc2ccc(NS(=O)(=O)c3cc(C(C)C)ccc3C)cc2)n1.
What is the InChIKey of N-[4-[(4-anilino-6-methylpyrimidin-2-yl)amino]phenyl]-2-methyl-5-propan-2-ylbenzenesulfonamide?
The InChIKey is UMIOGSADUJZBMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N5O2S/c1-18(2)21-11-10-19(3)25(17-21)35(33,34)32-24-14-12-23(13-15-24)30-27-28-20(4)16-26(31-27)29-22-8-6-5-7-9-22/h5-18,32H,1-4H3,(H2,28,29,30,31).
What are the key properties of N-[4-[(4-anilino-6-methylpyrimidin-2-yl)amino]phenyl]-2-methyl-5-propan-2-ylbenzenesulfonamide?
N-[4-[(4-anilino-6-methylpyrimidin-2-yl)amino]phenyl]-2-methyl-5-propan-2-ylbenzenesulfonamide has a molecular weight of 487.63 g/mol, XLogP of 6.50, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(4-anilino-6-methylpyrimidin-2-yl)amino]phenyl]-2-methyl-5-propan-2-ylbenzenesulfonamide is sourced from PubChem (CID 27536941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).