2-N-(4-fluoro-3-methylsulfonylphenyl)-2-N-(5-fluoro-1H-pyrazolo[5,4-b]pyridin-3-yl)pyrimidine-2,4-diamine

C17H13F2N7O2S — CID 123456981

IUPAC2-N-(4-fluoro-3-methylsulfonylphenyl)-2-N-(5-fluoro-1H-pyrazolo[5,4-b]pyridin-3-yl)pyrimidine-2,4-diamine
SMILESCS(=O)(=O)c1cc(N(c2nccc(N)n2)c2n[nH]c3ncc(F)cc23)ccc1F
InChIInChI=1S/C17H13F2N7O2S/c1-29(27,28)13-7-10(2-3-12(13)19)26(17-21-5-4-14(20)23-17)16-11-6-9(18)8-22-15(11)24-25-16/h2-8H,1H3,(H2,20,21,23)(H,22,24,25)
InChIKeyVWHJAFWAMHJDQA-UHFFFAOYSA-N
MW417.40 g/mol
LogP2.48
Rot. Bonds4

About 2-N-(4-fluoro-3-methylsulfonylphenyl)-2-N-(5-fluoro-1H-pyrazolo[5,4-b]pyridin-3-yl)pyrimidine-2,4-diamine

2-N-(4-fluoro-3-methylsulfonylphenyl)-2-N-(5-fluoro-1H-pyrazolo[5,4-b]pyridin-3-yl)pyrimidine-2,4-diamine (PubChem CID 123456981) has the molecular formula C17H13F2N7O2S and a molecular weight of 417.40 g/mol. Its IUPAC name is 2-N-(4-fluoro-3-methylsulfonylphenyl)-2-N-(5-fluoro-1H-pyrazolo[5,4-b]pyridin-3-yl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-(4-fluoro-3-methylsulfonylphenyl)-2-N-(5-fluoro-1H-pyrazolo[5,4-b]pyridin-3-yl)pyrimidine-2,4-diamine
PubChem CID123456981
Molecular FormulaC17H13F2N7O2S
Molecular Weight417.40 g/mol
Exact Mass417.08
IUPAC Name2-N-(4-fluoro-3-methylsulfonylphenyl)-2-N-(5-fluoro-1H-pyrazolo[5,4-b]pyridin-3-yl)pyrimidine-2,4-diamine
SMILESCS(=O)(=O)c1cc(N(c2nccc(N)n2)c2n[nH]c3ncc(F)cc23)ccc1F
InChIInChI=1S/C17H13F2N7O2S/c1-29(27,28)13-7-10(2-3-12(13)19)26(17-21-5-4-14(20)23-17)16-11-6-9(18)8-22-15(11)24-25-16/h2-8H,1H3,(H2,20,21,23)(H,22,24,25)
InChIKeyVWHJAFWAMHJDQA-UHFFFAOYSA-N
XLogP2.48
TPSA130.75 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.40
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Launch Full Analysis

Related Compounds

2-N-(5-fluoro-1H-indazol-3-yl)-2-N-[(4-fluoro-3-methylsulfonylphenyl)methyl]pyrimidine-2,4-diamine
CID 123767114
(2S)-2-[[5-[(4-aminopyrimidin-2-yl)-(5-fluoro-1H-indazol-3-yl)amino]-2-methylphenyl]sulfonylamino]-4-methylsulfanylbutanoic acid
CID 67428760
2-N-(6-methyl-1H-indazol-3-yl)-2-N-(3-methyl-5-methylsulfonylphenyl)pyrimidine-2,4-diamine
CID 67418450
4-N-(5-fluoro-1H-indazol-3-yl)-2-N-(4-fluoro-3-methylsulfonylphenyl)pyrimidine-2,4-diamine
CID 71224884
5-(3,4-dimethyl-5-methylsulfonylphenyl)-4-N-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidine-2,4-diamine
CID 71224773
5-(4-fluoro-3-methylsulfonylphenyl)-4-N-(5-methyl-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidine-2,4-diamine
CID 71224426
2,5-difluoro-N-(5-methyl-1H-pyrazol-3-yl)benzenesulfonamide
CID 63823168
5-(2-fluoro-6-methylsulfonylphenyl)-1H-pyrazol-3-amine
CID 117390822
4-N-(4,5-dimethyl-1H-pyrazol-3-yl)-2-N-(4-fluoro-3-methylsulfonylphenyl)pyrimidine-2,4-diamine
CID 53475872
2-N-(2,5-difluorophenyl)pyrimidine-2,4-diamine
CID 116796233
4-(2,6-difluoro-3-methylsulfonylphenyl)-1H-pyrazol-5-amine
CID 117435379
2,5-difluoro-N-(5-methyl-1H-1,2,4-triazol-3-yl)benzenesulfonamide
CID 79028842

Frequently Asked Questions

What is the IUPAC name of 2-N-(4-fluoro-3-methylsulfonylphenyl)-2-N-(5-fluoro-1H-pyrazolo[5,4-b]pyridin-3-yl)pyrimidine-2,4-diamine?
The IUPAC name of 2-N-(4-fluoro-3-methylsulfonylphenyl)-2-N-(5-fluoro-1H-pyrazolo[5,4-b]pyridin-3-yl)pyrimidine-2,4-diamine (CID 123456981) is 2-N-(4-fluoro-3-methylsulfonylphenyl)-2-N-(5-fluoro-1H-pyrazolo[5,4-b]pyridin-3-yl)pyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-(4-fluoro-3-methylsulfonylphenyl)-2-N-(5-fluoro-1H-pyrazolo[5,4-b]pyridin-3-yl)pyrimidine-2,4-diamine?
The canonical SMILES for 2-N-(4-fluoro-3-methylsulfonylphenyl)-2-N-(5-fluoro-1H-pyrazolo[5,4-b]pyridin-3-yl)pyrimidine-2,4-diamine is CS(=O)(=O)c1cc(N(c2nccc(N)n2)c2n[nH]c3ncc(F)cc23)ccc1F.
What is the InChIKey of 2-N-(4-fluoro-3-methylsulfonylphenyl)-2-N-(5-fluoro-1H-pyrazolo[5,4-b]pyridin-3-yl)pyrimidine-2,4-diamine?
The InChIKey is VWHJAFWAMHJDQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13F2N7O2S/c1-29(27,28)13-7-10(2-3-12(13)19)26(17-21-5-4-14(20)23-17)16-11-6-9(18)8-22-15(11)24-25-16/h2-8H,1H3,(H2,20,21,23)(H,22,24,25).
What are the key properties of 2-N-(4-fluoro-3-methylsulfonylphenyl)-2-N-(5-fluoro-1H-pyrazolo[5,4-b]pyridin-3-yl)pyrimidine-2,4-diamine?
2-N-(4-fluoro-3-methylsulfonylphenyl)-2-N-(5-fluoro-1H-pyrazolo[5,4-b]pyridin-3-yl)pyrimidine-2,4-diamine has a molecular weight of 417.40 g/mol, XLogP of 2.48, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(4-fluoro-3-methylsulfonylphenyl)-2-N-(5-fluoro-1H-pyrazolo[5,4-b]pyridin-3-yl)pyrimidine-2,4-diamine is sourced from PubChem (CID 123456981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).