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

C19H17FN6O2S — CID 71224575

IUPAC5-(5-fluoro-1H-indazol-3-yl)-4-N-methyl-2-N-(3-methylsulfonylphenyl)pyrimidine-2,4-diamine
SMILESCNc1nc(Nc2cccc(S(C)(=O)=O)c2)ncc1-c1n[nH]c2ccc(F)cc12
InChIInChI=1S/C19H17FN6O2S/c1-21-18-15(17-14-8-11(20)6-7-16(14)25-26-17)10-22-19(24-18)23-12-4-3-5-13(9-12)29(2,27)28/h3-10H,1-2H3,(H,25,26)(H2,21,22,23,24)
InChIKeyMJEQJJATJHQTII-UHFFFAOYSA-N
MW412.45 g/mol
LogP3.35
Rot. Bonds5

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

5-(5-fluoro-1H-indazol-3-yl)-4-N-methyl-2-N-(3-methylsulfonylphenyl)pyrimidine-2,4-diamine (PubChem CID 71224575) has the molecular formula C19H17FN6O2S and a molecular weight of 412.45 g/mol. Its IUPAC name is 5-(5-fluoro-1H-indazol-3-yl)-4-N-methyl-2-N-(3-methylsulfonylphenyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-(5-fluoro-1H-indazol-3-yl)-4-N-methyl-2-N-(3-methylsulfonylphenyl)pyrimidine-2,4-diamine
PubChem CID71224575
Molecular FormulaC19H17FN6O2S
Molecular Weight412.45 g/mol
Exact Mass412.11
IUPAC Name5-(5-fluoro-1H-indazol-3-yl)-4-N-methyl-2-N-(3-methylsulfonylphenyl)pyrimidine-2,4-diamine
SMILESCNc1nc(Nc2cccc(S(C)(=O)=O)c2)ncc1-c1n[nH]c2ccc(F)cc12
InChIInChI=1S/C19H17FN6O2S/c1-21-18-15(17-14-8-11(20)6-7-16(14)25-26-17)10-22-19(24-18)23-12-4-3-5-13(9-12)29(2,27)28/h3-10H,1-2H3,(H,25,26)(H2,21,22,23,24)
InChIKeyMJEQJJATJHQTII-UHFFFAOYSA-N
XLogP3.35
TPSA112.66 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.45
LogP ≤ 53.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-(5-fluoro-1H-indazol-3-yl)-4-N-methyl-2-N-(3-methylsulfonylphenyl)pyrimidine-2,4-diamine?
The IUPAC name of 5-(5-fluoro-1H-indazol-3-yl)-4-N-methyl-2-N-(3-methylsulfonylphenyl)pyrimidine-2,4-diamine (CID 71224575) is 5-(5-fluoro-1H-indazol-3-yl)-4-N-methyl-2-N-(3-methylsulfonylphenyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 5-(5-fluoro-1H-indazol-3-yl)-4-N-methyl-2-N-(3-methylsulfonylphenyl)pyrimidine-2,4-diamine?
The canonical SMILES for 5-(5-fluoro-1H-indazol-3-yl)-4-N-methyl-2-N-(3-methylsulfonylphenyl)pyrimidine-2,4-diamine is CNc1nc(Nc2cccc(S(C)(=O)=O)c2)ncc1-c1n[nH]c2ccc(F)cc12.
What is the InChIKey of 5-(5-fluoro-1H-indazol-3-yl)-4-N-methyl-2-N-(3-methylsulfonylphenyl)pyrimidine-2,4-diamine?
The InChIKey is MJEQJJATJHQTII-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17FN6O2S/c1-21-18-15(17-14-8-11(20)6-7-16(14)25-26-17)10-22-19(24-18)23-12-4-3-5-13(9-12)29(2,27)28/h3-10H,1-2H3,(H,25,26)(H2,21,22,23,24).
What are the key properties of 5-(5-fluoro-1H-indazol-3-yl)-4-N-methyl-2-N-(3-methylsulfonylphenyl)pyrimidine-2,4-diamine?
5-(5-fluoro-1H-indazol-3-yl)-4-N-methyl-2-N-(3-methylsulfonylphenyl)pyrimidine-2,4-diamine has a molecular weight of 412.45 g/mol, XLogP of 3.35, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-fluoro-1H-indazol-3-yl)-4-N-methyl-2-N-(3-methylsulfonylphenyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 71224575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).