4-N-(4,5-dimethyl-1H-pyrazol-3-yl)-2-N-(4-fluoro-3-methylsulfonylphenyl)pyrimidine-2,4-diamine

C16H17FN6O2S — CID 53475872

IUPAC4-N-(4,5-dimethyl-1H-pyrazol-3-yl)-2-N-(4-fluoro-3-methylsulfonylphenyl)pyrimidine-2,4-diamine
SMILESCc1[nH]nc(Nc2ccnc(Nc3ccc(F)c(S(C)(=O)=O)c3)n2)c1C
InChIInChI=1S/C16H17FN6O2S/c1-9-10(2)22-23-15(9)20-14-6-7-18-16(21-14)19-11-4-5-12(17)13(8-11)26(3,24)25/h4-8H,1-3H3,(H3,18,19,20,21,22,23)
InChIKeyKQGROGIHYHYAHD-UHFFFAOYSA-N
MW376.42 g/mol
LogP2.85
Rot. Bonds5

About 4-N-(4,5-dimethyl-1H-pyrazol-3-yl)-2-N-(4-fluoro-3-methylsulfonylphenyl)pyrimidine-2,4-diamine

4-N-(4,5-dimethyl-1H-pyrazol-3-yl)-2-N-(4-fluoro-3-methylsulfonylphenyl)pyrimidine-2,4-diamine (PubChem CID 53475872) has the molecular formula C16H17FN6O2S and a molecular weight of 376.42 g/mol. Its IUPAC name is 4-N-(4,5-dimethyl-1H-pyrazol-3-yl)-2-N-(4-fluoro-3-methylsulfonylphenyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-(4,5-dimethyl-1H-pyrazol-3-yl)-2-N-(4-fluoro-3-methylsulfonylphenyl)pyrimidine-2,4-diamine
PubChem CID53475872
Molecular FormulaC16H17FN6O2S
Molecular Weight376.42 g/mol
Exact Mass376.11
IUPAC Name4-N-(4,5-dimethyl-1H-pyrazol-3-yl)-2-N-(4-fluoro-3-methylsulfonylphenyl)pyrimidine-2,4-diamine
SMILESCc1[nH]nc(Nc2ccnc(Nc3ccc(F)c(S(C)(=O)=O)c3)n2)c1C
InChIInChI=1S/C16H17FN6O2S/c1-9-10(2)22-23-15(9)20-14-6-7-18-16(21-14)19-11-4-5-12(17)13(8-11)26(3,24)25/h4-8H,1-3H3,(H3,18,19,20,21,22,23)
InChIKeyKQGROGIHYHYAHD-UHFFFAOYSA-N
XLogP2.85
TPSA112.66 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.42
LogP ≤ 52.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 4-N-(4,5-dimethyl-1H-pyrazol-3-yl)-2-N-(4-fluoro-3-methylsulfonylphenyl)pyrimidine-2,4-diamine with MolForge

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Related Compounds

4-N-(5-fluoro-1H-indazol-3-yl)-2-N-(4-fluoro-3-methylsulfonylphenyl)pyrimidine-2,4-diamine
CID 71224884
N-[3-[[4-[(4,5-dimethyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]methanesulfonamide
CID 71225292
3-[[4-[(4,5-dimethyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-N,N-dimethylbenzenesulfonamide
CID 53475873
4-N-(4,5-dimethyl-1H-pyrazol-3-yl)-2-N-(5-methoxy-2-methyl-3-methylsulfonylphenyl)pyrimidine-2,4-diamine
CID 71233362
2-[3-[[4-[(4,5-dimethyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]sulfonylethanol
CID 53477229
4-N-(4,5-dimethyl-1H-pyrazol-3-yl)-2-N-(3-pyrrolidin-1-ylsulfonylphenyl)pyrimidine-2,4-diamine
CID 71233489
4-N-(4,5-dimethyl-1H-pyrazol-3-yl)-2-N-[3-(1,3-oxazol-2-yl)phenyl]pyrimidine-2,4-diamine
CID 53477344
4-N-(4,5-dimethyl-1H-pyrazol-3-yl)-2-N-(2-methoxy-5-methylsulfonylphenyl)pyrimidine-2,4-diamine
CID 53475763
4-N-(5,6-difluoro-1H-indazol-3-yl)-2-N-(3-methyl-5-methylsulfonylphenyl)pyrimidine-2,4-diamine
CID 53469647
2-[3-[[4-[(4,5-dimethyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]sulfanyl-2-methylpropan-1-ol
CID 53477345
2-N-(4-methyl-3-methylsulfonylphenyl)-4-N-(5-methyl-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidine-2,4-diamine
CID 71224815
7-[[4-[(4,5-dimethyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-2,3-dihydro-1-benzofuran-5-sulfonamide
CID 53475772

Frequently Asked Questions

What is the IUPAC name of 4-N-(4,5-dimethyl-1H-pyrazol-3-yl)-2-N-(4-fluoro-3-methylsulfonylphenyl)pyrimidine-2,4-diamine?
The IUPAC name of 4-N-(4,5-dimethyl-1H-pyrazol-3-yl)-2-N-(4-fluoro-3-methylsulfonylphenyl)pyrimidine-2,4-diamine (CID 53475872) is 4-N-(4,5-dimethyl-1H-pyrazol-3-yl)-2-N-(4-fluoro-3-methylsulfonylphenyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-(4,5-dimethyl-1H-pyrazol-3-yl)-2-N-(4-fluoro-3-methylsulfonylphenyl)pyrimidine-2,4-diamine?
The canonical SMILES for 4-N-(4,5-dimethyl-1H-pyrazol-3-yl)-2-N-(4-fluoro-3-methylsulfonylphenyl)pyrimidine-2,4-diamine is Cc1[nH]nc(Nc2ccnc(Nc3ccc(F)c(S(C)(=O)=O)c3)n2)c1C.
What is the InChIKey of 4-N-(4,5-dimethyl-1H-pyrazol-3-yl)-2-N-(4-fluoro-3-methylsulfonylphenyl)pyrimidine-2,4-diamine?
The InChIKey is KQGROGIHYHYAHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17FN6O2S/c1-9-10(2)22-23-15(9)20-14-6-7-18-16(21-14)19-11-4-5-12(17)13(8-11)26(3,24)25/h4-8H,1-3H3,(H3,18,19,20,21,22,23).
What are the key properties of 4-N-(4,5-dimethyl-1H-pyrazol-3-yl)-2-N-(4-fluoro-3-methylsulfonylphenyl)pyrimidine-2,4-diamine?
4-N-(4,5-dimethyl-1H-pyrazol-3-yl)-2-N-(4-fluoro-3-methylsulfonylphenyl)pyrimidine-2,4-diamine has a molecular weight of 376.42 g/mol, XLogP of 2.85, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(4,5-dimethyl-1H-pyrazol-3-yl)-2-N-(4-fluoro-3-methylsulfonylphenyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 53475872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).