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

C22H22FN7O2S — CID 67417857

IUPAC5-(5-fluoro-1H-indazol-3-yl)-2-N-(3-methylsulfonyl-5-pyrrolidin-1-ylphenyl)pyrimidine-2,4-diamine
SMILESCS(=O)(=O)c1cc(Nc2ncc(-c3n[nH]c4ccc(F)cc34)c(N)n2)cc(N2CCCC2)c1
InChIInChI=1S/C22H22FN7O2S/c1-33(31,32)16-10-14(9-15(11-16)30-6-2-3-7-30)26-22-25-12-18(21(24)27-22)20-17-8-13(23)4-5-19(17)28-29-20/h4-5,8-12H,2-3,6-7H2,1H3,(H,28,29)(H3,24,25,26,27)
InChIKeyVLYCCMPFEQTYNB-UHFFFAOYSA-N
MW467.53 g/mol
LogP3.49
Rot. Bonds5

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

5-(5-fluoro-1H-indazol-3-yl)-2-N-(3-methylsulfonyl-5-pyrrolidin-1-ylphenyl)pyrimidine-2,4-diamine (PubChem CID 67417857) has the molecular formula C22H22FN7O2S and a molecular weight of 467.53 g/mol. Its IUPAC name is 5-(5-fluoro-1H-indazol-3-yl)-2-N-(3-methylsulfonyl-5-pyrrolidin-1-ylphenyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-(5-fluoro-1H-indazol-3-yl)-2-N-(3-methylsulfonyl-5-pyrrolidin-1-ylphenyl)pyrimidine-2,4-diamine
PubChem CID67417857
Molecular FormulaC22H22FN7O2S
Molecular Weight467.53 g/mol
Exact Mass467.15
IUPAC Name5-(5-fluoro-1H-indazol-3-yl)-2-N-(3-methylsulfonyl-5-pyrrolidin-1-ylphenyl)pyrimidine-2,4-diamine
SMILESCS(=O)(=O)c1cc(Nc2ncc(-c3n[nH]c4ccc(F)cc34)c(N)n2)cc(N2CCCC2)c1
InChIInChI=1S/C22H22FN7O2S/c1-33(31,32)16-10-14(9-15(11-16)30-6-2-3-7-30)26-22-25-12-18(21(24)27-22)20-17-8-13(23)4-5-19(17)28-29-20/h4-5,8-12H,2-3,6-7H2,1H3,(H,28,29)(H3,24,25,26,27)
InChIKeyVLYCCMPFEQTYNB-UHFFFAOYSA-N
XLogP3.49
TPSA129.89 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.53
LogP ≤ 53.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-(5-fluoro-1H-indazol-3-yl)-2-N-(3-methylsulfonyl-5-pyrrolidin-1-ylphenyl)pyrimidine-2,4-diamine?
The IUPAC name of 5-(5-fluoro-1H-indazol-3-yl)-2-N-(3-methylsulfonyl-5-pyrrolidin-1-ylphenyl)pyrimidine-2,4-diamine (CID 67417857) is 5-(5-fluoro-1H-indazol-3-yl)-2-N-(3-methylsulfonyl-5-pyrrolidin-1-ylphenyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 5-(5-fluoro-1H-indazol-3-yl)-2-N-(3-methylsulfonyl-5-pyrrolidin-1-ylphenyl)pyrimidine-2,4-diamine?
The canonical SMILES for 5-(5-fluoro-1H-indazol-3-yl)-2-N-(3-methylsulfonyl-5-pyrrolidin-1-ylphenyl)pyrimidine-2,4-diamine is CS(=O)(=O)c1cc(Nc2ncc(-c3n[nH]c4ccc(F)cc34)c(N)n2)cc(N2CCCC2)c1.
What is the InChIKey of 5-(5-fluoro-1H-indazol-3-yl)-2-N-(3-methylsulfonyl-5-pyrrolidin-1-ylphenyl)pyrimidine-2,4-diamine?
The InChIKey is VLYCCMPFEQTYNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN7O2S/c1-33(31,32)16-10-14(9-15(11-16)30-6-2-3-7-30)26-22-25-12-18(21(24)27-22)20-17-8-13(23)4-5-19(17)28-29-20/h4-5,8-12H,2-3,6-7H2,1H3,(H,28,29)(H3,24,25,26,27).
What are the key properties of 5-(5-fluoro-1H-indazol-3-yl)-2-N-(3-methylsulfonyl-5-pyrrolidin-1-ylphenyl)pyrimidine-2,4-diamine?
5-(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 3.49, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-fluoro-1H-indazol-3-yl)-2-N-(3-methylsulfonyl-5-pyrrolidin-1-ylphenyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 67417857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).