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

C22H22FN7O2S — CID 71224522

IUPAC4-N-(5-fluoro-1H-indazol-3-yl)-2-N-(3-methylsulfonyl-5-pyrrolidin-1-ylphenyl)pyrimidine-2,4-diamine
SMILESCS(=O)(=O)c1cc(Nc2nccc(Nc3n[nH]c4ccc(F)cc34)n2)cc(N2CCCC2)c1
InChIInChI=1S/C22H22FN7O2S/c1-33(31,32)17-12-15(11-16(13-17)30-8-2-3-9-30)25-22-24-7-6-20(27-22)26-21-18-10-14(23)4-5-19(18)28-29-21/h4-7,10-13H,2-3,8-9H2,1H3,(H3,24,25,26,27,28,29)
InChIKeyGNDDLNSWFNKJPB-UHFFFAOYSA-N
MW467.53 g/mol
LogP3.98
Rot. Bonds6

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

4-N-(5-fluoro-1H-indazol-3-yl)-2-N-(3-methylsulfonyl-5-pyrrolidin-1-ylphenyl)pyrimidine-2,4-diamine (PubChem CID 71224522) has the molecular formula C22H22FN7O2S and a molecular weight of 467.53 g/mol. Its IUPAC name is 4-N-(5-fluoro-1H-indazol-3-yl)-2-N-(3-methylsulfonyl-5-pyrrolidin-1-ylphenyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-(5-fluoro-1H-indazol-3-yl)-2-N-(3-methylsulfonyl-5-pyrrolidin-1-ylphenyl)pyrimidine-2,4-diamine
PubChem CID71224522
Molecular FormulaC22H22FN7O2S
Molecular Weight467.53 g/mol
Exact Mass467.15
IUPAC Name4-N-(5-fluoro-1H-indazol-3-yl)-2-N-(3-methylsulfonyl-5-pyrrolidin-1-ylphenyl)pyrimidine-2,4-diamine
SMILESCS(=O)(=O)c1cc(Nc2nccc(Nc3n[nH]c4ccc(F)cc34)n2)cc(N2CCCC2)c1
InChIInChI=1S/C22H22FN7O2S/c1-33(31,32)17-12-15(11-16(13-17)30-8-2-3-9-30)25-22-24-7-6-20(27-22)26-21-18-10-14(23)4-5-19(18)28-29-21/h4-7,10-13H,2-3,8-9H2,1H3,(H3,24,25,26,27,28,29)
InChIKeyGNDDLNSWFNKJPB-UHFFFAOYSA-N
XLogP3.98
TPSA115.90 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.53
LogP ≤ 53.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-N-(5-fluoro-1H-indazol-3-yl)-2-N-(3-methylsulfonyl-5-pyrrolidin-1-ylphenyl)pyrimidine-2,4-diamine?
The IUPAC name of 4-N-(5-fluoro-1H-indazol-3-yl)-2-N-(3-methylsulfonyl-5-pyrrolidin-1-ylphenyl)pyrimidine-2,4-diamine (CID 71224522) is 4-N-(5-fluoro-1H-indazol-3-yl)-2-N-(3-methylsulfonyl-5-pyrrolidin-1-ylphenyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-(5-fluoro-1H-indazol-3-yl)-2-N-(3-methylsulfonyl-5-pyrrolidin-1-ylphenyl)pyrimidine-2,4-diamine?
The canonical SMILES for 4-N-(5-fluoro-1H-indazol-3-yl)-2-N-(3-methylsulfonyl-5-pyrrolidin-1-ylphenyl)pyrimidine-2,4-diamine is CS(=O)(=O)c1cc(Nc2nccc(Nc3n[nH]c4ccc(F)cc34)n2)cc(N2CCCC2)c1.
What is the InChIKey of 4-N-(5-fluoro-1H-indazol-3-yl)-2-N-(3-methylsulfonyl-5-pyrrolidin-1-ylphenyl)pyrimidine-2,4-diamine?
The InChIKey is GNDDLNSWFNKJPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN7O2S/c1-33(31,32)17-12-15(11-16(13-17)30-8-2-3-9-30)25-22-24-7-6-20(27-22)26-21-18-10-14(23)4-5-19(18)28-29-21/h4-7,10-13H,2-3,8-9H2,1H3,(H3,24,25,26,27,28,29).
What are the key properties of 4-N-(5-fluoro-1H-indazol-3-yl)-2-N-(3-methylsulfonyl-5-pyrrolidin-1-ylphenyl)pyrimidine-2,4-diamine?
4-N-(5-fluoro-1H-indazol-3-yl)-2-N-(3-methylsulfonyl-5-pyrrolidin-1-ylphenyl)pyrimidine-2,4-diamine has a molecular weight of 467.53 g/mol, XLogP of 3.98, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(5-fluoro-1H-indazol-3-yl)-2-N-(3-methylsulfonyl-5-pyrrolidin-1-ylphenyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 71224522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).