3,5-dimethyl-N-[4-[[2-methyl-6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]phenyl]-1H-pyrazole-4-sulfonamide

C21H22N8O2S — CID 122317317

IUPAC3,5-dimethyl-N-[4-[[2-methyl-6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]phenyl]-1H-pyrazole-4-sulfonamide
SMILESCc1nc(Nc2ccc(NS(=O)(=O)c3c(C)n[nH]c3C)cc2)cc(Nc2ccccn2)n1
InChIInChI=1S/C21H22N8O2S/c1-13-21(14(2)28-27-13)32(30,31)29-17-9-7-16(8-10-17)25-19-12-20(24-15(3)23-19)26-18-6-4-5-11-22-18/h4-12,29H,1-3H3,(H,27,28)(H2,22,23,24,25,26)
InChIKeyXLKPWNSPDNXOER-UHFFFAOYSA-N
MW450.53 g/mol
LogP3.81
Rot. Bonds7

About 3,5-dimethyl-N-[4-[[2-methyl-6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]phenyl]-1H-pyrazole-4-sulfonamide

3,5-dimethyl-N-[4-[[2-methyl-6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]phenyl]-1H-pyrazole-4-sulfonamide (PubChem CID 122317317) has the molecular formula C21H22N8O2S and a molecular weight of 450.53 g/mol. Its IUPAC name is 3,5-dimethyl-N-[4-[[2-methyl-6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]phenyl]-1H-pyrazole-4-sulfonamide.

Molecular Properties

Compound Name3,5-dimethyl-N-[4-[[2-methyl-6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]phenyl]-1H-pyrazole-4-sulfonamide
PubChem CID122317317
Molecular FormulaC21H22N8O2S
Molecular Weight450.53 g/mol
Exact Mass450.16
IUPAC Name3,5-dimethyl-N-[4-[[2-methyl-6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]phenyl]-1H-pyrazole-4-sulfonamide
SMILESCc1nc(Nc2ccc(NS(=O)(=O)c3c(C)n[nH]c3C)cc2)cc(Nc2ccccn2)n1
InChIInChI=1S/C21H22N8O2S/c1-13-21(14(2)28-27-13)32(30,31)29-17-9-7-16(8-10-17)25-19-12-20(24-15(3)23-19)26-18-6-4-5-11-22-18/h4-12,29H,1-3H3,(H,27,28)(H2,22,23,24,25,26)
InChIKeyXLKPWNSPDNXOER-UHFFFAOYSA-N
XLogP3.81
TPSA137.58 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.53
LogP ≤ 53.81
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Related Compounds

1,3,5-trimethyl-N-[4-[[2-methyl-6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]phenyl]pyrazole-4-sulfonamide
CID 122317325
4-iodo-N-[4-[[2-methyl-6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]phenyl]benzenesulfonamide
CID 122317368
N-[4-[[2-methyl-6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]phenyl]-4-pyrazol-1-ylbenzenesulfonamide
CID 122317343
3,5-dimethyl-N-[4-[(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)amino]phenyl]-1H-pyrazole-4-sulfonamide
CID 122295787
3,5-dimethyl-N-(4-pyrazol-1-ylphenyl)-1H-pyrazole-4-sulfonamide
CID 39837097
4-fluoro-N-[4-[[2-methyl-6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]phenyl]-3-(2H-tetrazol-5-yl)benzenesulfonamide
CID 122317339
N-[4-(3,4-dimethylanilino)phenyl]-3,5-dimethyl-1H-pyrazole-4-sulfonamide
CID 112986378
4-ethoxy-3-fluoro-N-[4-[[2-methyl-6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]phenyl]benzenesulfonamide
CID 122317319
N-[6-(4-ethoxyanilino)-3-pyridinyl]-3,5-dimethyl-1H-pyrazole-4-sulfonamide
CID 113019734
3,5-dimethyl-N-[6-(quinolin-8-ylamino)-3-pyridinyl]-1H-pyrazole-4-sulfonamide
CID 113021784
N-[4-[[2-methyl-6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]phenyl]propanamide
CID 122316969
N-(4-hydroxyphenyl)-3,5-dimethyl-1H-pyrazole-4-sulfonamide
CID 28785562

Frequently Asked Questions

What is the IUPAC name of 3,5-dimethyl-N-[4-[[2-methyl-6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]phenyl]-1H-pyrazole-4-sulfonamide?
The IUPAC name of 3,5-dimethyl-N-[4-[[2-methyl-6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]phenyl]-1H-pyrazole-4-sulfonamide (CID 122317317) is 3,5-dimethyl-N-[4-[[2-methyl-6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]phenyl]-1H-pyrazole-4-sulfonamide.
What is the SMILES notation for 3,5-dimethyl-N-[4-[[2-methyl-6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]phenyl]-1H-pyrazole-4-sulfonamide?
The canonical SMILES for 3,5-dimethyl-N-[4-[[2-methyl-6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]phenyl]-1H-pyrazole-4-sulfonamide is Cc1nc(Nc2ccc(NS(=O)(=O)c3c(C)n[nH]c3C)cc2)cc(Nc2ccccn2)n1.
What is the InChIKey of 3,5-dimethyl-N-[4-[[2-methyl-6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]phenyl]-1H-pyrazole-4-sulfonamide?
The InChIKey is XLKPWNSPDNXOER-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N8O2S/c1-13-21(14(2)28-27-13)32(30,31)29-17-9-7-16(8-10-17)25-19-12-20(24-15(3)23-19)26-18-6-4-5-11-22-18/h4-12,29H,1-3H3,(H,27,28)(H2,22,23,24,25,26).
What are the key properties of 3,5-dimethyl-N-[4-[[2-methyl-6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]phenyl]-1H-pyrazole-4-sulfonamide?
3,5-dimethyl-N-[4-[[2-methyl-6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]phenyl]-1H-pyrazole-4-sulfonamide has a molecular weight of 450.53 g/mol, XLogP of 3.81, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethyl-N-[4-[[2-methyl-6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]phenyl]-1H-pyrazole-4-sulfonamide is sourced from PubChem (CID 122317317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).