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

C18H14F2N6O2S — CID 71224766

IUPAC4-N-(5-fluoro-1H-indazol-3-yl)-2-N-(2-fluoro-4-methylsulfonylphenyl)pyrimidine-2,4-diamine
SMILESCS(=O)(=O)c1ccc(Nc2nccc(Nc3n[nH]c4ccc(F)cc34)n2)c(F)c1
InChIInChI=1S/C18H14F2N6O2S/c1-29(27,28)11-3-5-15(13(20)9-11)22-18-21-7-6-16(24-18)23-17-12-8-10(19)2-4-14(12)25-26-17/h2-9H,1H3,(H3,21,22,23,24,25,26)
InChIKeyNWVOCGYRUYPEEN-UHFFFAOYSA-N
MW416.41 g/mol
LogP3.52
Rot. Bonds5

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

4-N-(5-fluoro-1H-indazol-3-yl)-2-N-(2-fluoro-4-methylsulfonylphenyl)pyrimidine-2,4-diamine (PubChem CID 71224766) has the molecular formula C18H14F2N6O2S and a molecular weight of 416.41 g/mol. Its IUPAC name is 4-N-(5-fluoro-1H-indazol-3-yl)-2-N-(2-fluoro-4-methylsulfonylphenyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-(5-fluoro-1H-indazol-3-yl)-2-N-(2-fluoro-4-methylsulfonylphenyl)pyrimidine-2,4-diamine
PubChem CID71224766
Molecular FormulaC18H14F2N6O2S
Molecular Weight416.41 g/mol
Exact Mass416.09
IUPAC Name4-N-(5-fluoro-1H-indazol-3-yl)-2-N-(2-fluoro-4-methylsulfonylphenyl)pyrimidine-2,4-diamine
SMILESCS(=O)(=O)c1ccc(Nc2nccc(Nc3n[nH]c4ccc(F)cc34)n2)c(F)c1
InChIInChI=1S/C18H14F2N6O2S/c1-29(27,28)11-3-5-15(13(20)9-11)22-18-21-7-6-16(24-18)23-17-12-8-10(19)2-4-14(12)25-26-17/h2-9H,1H3,(H3,21,22,23,24,25,26)
InChIKeyNWVOCGYRUYPEEN-UHFFFAOYSA-N
XLogP3.52
TPSA112.66 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.41
LogP ≤ 53.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-N-(5-fluoro-1H-indazol-3-yl)-2-N-(2-fluoro-4-methylsulfonylphenyl)pyrimidine-2,4-diamine?
The IUPAC name of 4-N-(5-fluoro-1H-indazol-3-yl)-2-N-(2-fluoro-4-methylsulfonylphenyl)pyrimidine-2,4-diamine (CID 71224766) is 4-N-(5-fluoro-1H-indazol-3-yl)-2-N-(2-fluoro-4-methylsulfonylphenyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-(5-fluoro-1H-indazol-3-yl)-2-N-(2-fluoro-4-methylsulfonylphenyl)pyrimidine-2,4-diamine?
The canonical SMILES for 4-N-(5-fluoro-1H-indazol-3-yl)-2-N-(2-fluoro-4-methylsulfonylphenyl)pyrimidine-2,4-diamine is CS(=O)(=O)c1ccc(Nc2nccc(Nc3n[nH]c4ccc(F)cc34)n2)c(F)c1.
What is the InChIKey of 4-N-(5-fluoro-1H-indazol-3-yl)-2-N-(2-fluoro-4-methylsulfonylphenyl)pyrimidine-2,4-diamine?
The InChIKey is NWVOCGYRUYPEEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F2N6O2S/c1-29(27,28)11-3-5-15(13(20)9-11)22-18-21-7-6-16(24-18)23-17-12-8-10(19)2-4-14(12)25-26-17/h2-9H,1H3,(H3,21,22,23,24,25,26).
What are the key properties of 4-N-(5-fluoro-1H-indazol-3-yl)-2-N-(2-fluoro-4-methylsulfonylphenyl)pyrimidine-2,4-diamine?
4-N-(5-fluoro-1H-indazol-3-yl)-2-N-(2-fluoro-4-methylsulfonylphenyl)pyrimidine-2,4-diamine has a molecular weight of 416.41 g/mol, XLogP of 3.52, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(5-fluoro-1H-indazol-3-yl)-2-N-(2-fluoro-4-methylsulfonylphenyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 71224766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).