3-[[5-methyl-2-(3-piperidin-1-ylsulfonylanilino)pyrimidin-4-yl]amino]-N-prop-1-en-2-ylbenzenesulfonamide

C25H30N6O4S2 — CID 89190596

IUPAC3-[[5-methyl-2-(3-piperidin-1-ylsulfonylanilino)pyrimidin-4-yl]amino]-N-prop-1-en-2-ylbenzenesulfonamide
SMILESC=C(C)NS(=O)(=O)c1cccc(Nc2nc(Nc3cccc(S(=O)(=O)N4CCCCC4)c3)ncc2C)c1
InChIInChI=1S/C25H30N6O4S2/c1-18(2)30-36(32,33)22-11-7-9-20(15-22)27-24-19(3)17-26-25(29-24)28-21-10-8-12-23(16-21)37(34,35)31-13-5-4-6-14-31/h7-12,15-17,30H,1,4-6,13-14H2,2-3H3,(H2,26,27,28,29)
InChIKeyAWEKGKXZWDJNAJ-UHFFFAOYSA-N
MW542.69 g/mol
LogP4.26
Rot. Bonds9

About 3-[[5-methyl-2-(3-piperidin-1-ylsulfonylanilino)pyrimidin-4-yl]amino]-N-prop-1-en-2-ylbenzenesulfonamide

3-[[5-methyl-2-(3-piperidin-1-ylsulfonylanilino)pyrimidin-4-yl]amino]-N-prop-1-en-2-ylbenzenesulfonamide (PubChem CID 89190596) has the molecular formula C25H30N6O4S2 and a molecular weight of 542.69 g/mol. Its IUPAC name is 3-[[5-methyl-2-(3-piperidin-1-ylsulfonylanilino)pyrimidin-4-yl]amino]-N-prop-1-en-2-ylbenzenesulfonamide.

Molecular Properties

Compound Name3-[[5-methyl-2-(3-piperidin-1-ylsulfonylanilino)pyrimidin-4-yl]amino]-N-prop-1-en-2-ylbenzenesulfonamide
PubChem CID89190596
Molecular FormulaC25H30N6O4S2
Molecular Weight542.69 g/mol
Exact Mass542.18
IUPAC Name3-[[5-methyl-2-(3-piperidin-1-ylsulfonylanilino)pyrimidin-4-yl]amino]-N-prop-1-en-2-ylbenzenesulfonamide
SMILESC=C(C)NS(=O)(=O)c1cccc(Nc2nc(Nc3cccc(S(=O)(=O)N4CCCCC4)c3)ncc2C)c1
InChIInChI=1S/C25H30N6O4S2/c1-18(2)30-36(32,33)22-11-7-9-20(15-22)27-24-19(3)17-26-25(29-24)28-21-10-8-12-23(16-21)37(34,35)31-13-5-4-6-14-31/h7-12,15-17,30H,1,4-6,13-14H2,2-3H3,(H2,26,27,28,29)
InChIKeyAWEKGKXZWDJNAJ-UHFFFAOYSA-N
XLogP4.26
TPSA133.39 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.69
LogP ≤ 54.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 3-[[5-methyl-2-(3-piperidin-1-ylsulfonylanilino)pyrimidin-4-yl]amino]-N-prop-1-en-2-ylbenzenesulfonamide with MolForge

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Related Compounds

3-[[2-(4-imidazol-1-ylanilino)-5-methylpyrimidin-4-yl]amino]-N-prop-1-en-2-ylbenzenesulfonamide
CID 89190588
3-[[5-methyl-2-(4-piperidin-4-yloxyanilino)pyrimidin-4-yl]amino]-N-prop-1-en-2-ylbenzenesulfonamide
CID 89190601
N-tert-butyl-3-[[5-methyl-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]amino]benzenesulfonamide
CID 58412722
3-[[2-(tert-butylamino)-5-methylpyrimidin-4-yl]amino]-N-cyclopentylbenzenesulfonamide;[3-[[2-(tert-butylamino)-5-methylpyrimidin-4-yl]amino]phenyl]-pyrrolidin-1-ylmethanone;2-N-tert-butyl-5-methyl-4-N-(3-pyrrolidin-1-ylsulfonylphenyl)pyrimidine-2,4-diamine
CID 158869262
3-[[5-methyl-2-(3-piperazin-1-ylanilino)pyrimidin-4-yl]amino]-N-propan-2-ylbenzenesulfonamide
CID 163899257
3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]-N-propan-2-ylbenzenesulfonamide
CID 16722938
N-tert-butyl-3-[[5-methyl-2-[4-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-4-yl]amino]benzenesulfonamide;molecular hydrogen
CID 163298223
N-methyl-3-[[5-methyl-2-(propan-2-ylamino)pyrimidin-4-yl]amino]benzenesulfonamide
CID 91531044
N-tert-butyl-3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide;methane
CID 158970166
3-[[5-methyl-2-[4-(morpholine-4-carbonyl)anilino]pyrimidin-4-yl]amino]-N-propan-2-ylbenzenesulfonamide
CID 91343787
5-methyl-2-N-[4-[4-[[3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]-5-(2-methylpiperidin-1-yl)sulfonylphenyl]methyl]piperazin-1-yl]phenyl]-4-N-(3-piperidin-1-ylsulfonylphenyl)pyrimidine-2,4-diamine
CID 91506666
3-[[2-[4-(2-deuterio-2-pyrrolidin-1-ylethoxy)anilino]-5-methylpyrimidin-4-yl]amino]-N-(1,1,1,3,3,3-hexadeuterio-2-methylpropan-2-yl)benzenesulfonamide
CID 153456228

Frequently Asked Questions

What is the IUPAC name of 3-[[5-methyl-2-(3-piperidin-1-ylsulfonylanilino)pyrimidin-4-yl]amino]-N-prop-1-en-2-ylbenzenesulfonamide?
The IUPAC name of 3-[[5-methyl-2-(3-piperidin-1-ylsulfonylanilino)pyrimidin-4-yl]amino]-N-prop-1-en-2-ylbenzenesulfonamide (CID 89190596) is 3-[[5-methyl-2-(3-piperidin-1-ylsulfonylanilino)pyrimidin-4-yl]amino]-N-prop-1-en-2-ylbenzenesulfonamide.
What is the SMILES notation for 3-[[5-methyl-2-(3-piperidin-1-ylsulfonylanilino)pyrimidin-4-yl]amino]-N-prop-1-en-2-ylbenzenesulfonamide?
The canonical SMILES for 3-[[5-methyl-2-(3-piperidin-1-ylsulfonylanilino)pyrimidin-4-yl]amino]-N-prop-1-en-2-ylbenzenesulfonamide is C=C(C)NS(=O)(=O)c1cccc(Nc2nc(Nc3cccc(S(=O)(=O)N4CCCCC4)c3)ncc2C)c1.
What is the InChIKey of 3-[[5-methyl-2-(3-piperidin-1-ylsulfonylanilino)pyrimidin-4-yl]amino]-N-prop-1-en-2-ylbenzenesulfonamide?
The InChIKey is AWEKGKXZWDJNAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N6O4S2/c1-18(2)30-36(32,33)22-11-7-9-20(15-22)27-24-19(3)17-26-25(29-24)28-21-10-8-12-23(16-21)37(34,35)31-13-5-4-6-14-31/h7-12,15-17,30H,1,4-6,13-14H2,2-3H3,(H2,26,27,28,29).
What are the key properties of 3-[[5-methyl-2-(3-piperidin-1-ylsulfonylanilino)pyrimidin-4-yl]amino]-N-prop-1-en-2-ylbenzenesulfonamide?
3-[[5-methyl-2-(3-piperidin-1-ylsulfonylanilino)pyrimidin-4-yl]amino]-N-prop-1-en-2-ylbenzenesulfonamide has a molecular weight of 542.69 g/mol, XLogP of 4.26, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-methyl-2-(3-piperidin-1-ylsulfonylanilino)pyrimidin-4-yl]amino]-N-prop-1-en-2-ylbenzenesulfonamide is sourced from PubChem (CID 89190596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).