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

C18H14F2N6O2S — CID 71224884

IUPAC4-N-(5-fluoro-1H-indazol-3-yl)-2-N-(4-fluoro-3-methylsulfonylphenyl)pyrimidine-2,4-diamine
SMILESCS(=O)(=O)c1cc(Nc2nccc(Nc3n[nH]c4ccc(F)cc34)n2)ccc1F
InChIInChI=1S/C18H14F2N6O2S/c1-29(27,28)15-9-11(3-4-13(15)20)22-18-21-7-6-16(24-18)23-17-12-8-10(19)2-5-14(12)25-26-17/h2-9H,1H3,(H3,21,22,23,24,25,26)
InChIKeyWAKVTPNCEFQCIF-UHFFFAOYSA-N
MW416.41 g/mol
LogP3.52
Rot. Bonds5

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

4-N-(5-fluoro-1H-indazol-3-yl)-2-N-(4-fluoro-3-methylsulfonylphenyl)pyrimidine-2,4-diamine (PubChem CID 71224884) 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-(4-fluoro-3-methylsulfonylphenyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-(5-fluoro-1H-indazol-3-yl)-2-N-(4-fluoro-3-methylsulfonylphenyl)pyrimidine-2,4-diamine
PubChem CID71224884
Molecular FormulaC18H14F2N6O2S
Molecular Weight416.41 g/mol
Exact Mass416.09
IUPAC Name4-N-(5-fluoro-1H-indazol-3-yl)-2-N-(4-fluoro-3-methylsulfonylphenyl)pyrimidine-2,4-diamine
SMILESCS(=O)(=O)c1cc(Nc2nccc(Nc3n[nH]c4ccc(F)cc34)n2)ccc1F
InChIInChI=1S/C18H14F2N6O2S/c1-29(27,28)15-9-11(3-4-13(15)20)22-18-21-7-6-16(24-18)23-17-12-8-10(19)2-5-14(12)25-26-17/h2-9H,1H3,(H3,21,22,23,24,25,26)
InChIKeyWAKVTPNCEFQCIF-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

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Related Compounds

4-N-(4,5-dimethyl-1H-pyrazol-3-yl)-2-N-(4-fluoro-3-methylsulfonylphenyl)pyrimidine-2,4-diamine
CID 53475872
4-N-(5-fluoro-1H-indazol-3-yl)-2-N-(2-methoxy-5-methylsulfonylphenyl)pyrimidine-2,4-diamine
CID 71224801
4-N-(5,6-difluoro-1H-indazol-3-yl)-2-N-(3-methyl-5-methylsulfonylphenyl)pyrimidine-2,4-diamine
CID 53469647
N-(2-chloropyrimidin-4-yl)-5-fluoro-1H-indazol-3-amine
CID 87388058
2-N-(5-fluoro-1H-indazol-3-yl)-2-N-[(4-fluoro-3-methylsulfonylphenyl)methyl]pyrimidine-2,4-diamine
CID 123767114
3-[[4-[(5-fluoro-1H-indazol-3-yl)amino]pyrimidin-2-yl]methyl]-N,N-dimethylbenzenesulfonamide
CID 162198011
N-[3-[[4-[(4,5-dimethyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]methanesulfonamide
CID 71225292
5-(5-fluoro-1H-indazol-3-yl)-4-N-methyl-2-N-(3-methylsulfonylphenyl)pyrimidine-2,4-diamine
CID 71224575
4-N-(5,6-difluoro-1H-indazol-3-yl)-4-N-methyl-2-N-(4-methyl-3-methylsulfonylphenyl)pyrimidine-2,4-diamine
CID 53469844
2-N-(4-methyl-3-methylsulfonylphenyl)-4-N-(5-methyl-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidine-2,4-diamine
CID 71224815
4-N-(5,7-difluoro-1H-indazol-3-yl)-2-N-(3,4-dimethoxyphenyl)pyrimidine-2,4-diamine;2,2,2-trifluoroacetic acid
CID 157385160
4-N-ethyl-4-N-(5-fluoro-1H-indazol-3-yl)-2-N-(3-methyl-5-methylsulfonylphenyl)pyrimidine-2,4-diamine
CID 53467413

Frequently Asked Questions

What is the IUPAC name of 4-N-(5-fluoro-1H-indazol-3-yl)-2-N-(4-fluoro-3-methylsulfonylphenyl)pyrimidine-2,4-diamine?
The IUPAC name of 4-N-(5-fluoro-1H-indazol-3-yl)-2-N-(4-fluoro-3-methylsulfonylphenyl)pyrimidine-2,4-diamine (CID 71224884) is 4-N-(5-fluoro-1H-indazol-3-yl)-2-N-(4-fluoro-3-methylsulfonylphenyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-(5-fluoro-1H-indazol-3-yl)-2-N-(4-fluoro-3-methylsulfonylphenyl)pyrimidine-2,4-diamine?
The canonical SMILES for 4-N-(5-fluoro-1H-indazol-3-yl)-2-N-(4-fluoro-3-methylsulfonylphenyl)pyrimidine-2,4-diamine is CS(=O)(=O)c1cc(Nc2nccc(Nc3n[nH]c4ccc(F)cc34)n2)ccc1F.
What is the InChIKey of 4-N-(5-fluoro-1H-indazol-3-yl)-2-N-(4-fluoro-3-methylsulfonylphenyl)pyrimidine-2,4-diamine?
The InChIKey is WAKVTPNCEFQCIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F2N6O2S/c1-29(27,28)15-9-11(3-4-13(15)20)22-18-21-7-6-16(24-18)23-17-12-8-10(19)2-5-14(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-(4-fluoro-3-methylsulfonylphenyl)pyrimidine-2,4-diamine?
4-N-(5-fluoro-1H-indazol-3-yl)-2-N-(4-fluoro-3-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-(4-fluoro-3-methylsulfonylphenyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 71224884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).