5-(7-fluoro-2H-indazol-3-yl)-4-N-methyl-2-N-(3-methylsulfonyl-5-pyrrolidin-1-ylphenyl)pyrimidine-2,4-diamine

C23H24FN7O2S — CID 67419586

IUPAC5-(7-fluoro-2H-indazol-3-yl)-4-N-methyl-2-N-(3-methylsulfonyl-5-pyrrolidin-1-ylphenyl)pyrimidine-2,4-diamine
SMILESCNc1nc(Nc2cc(N3CCCC3)cc(S(C)(=O)=O)c2)ncc1-c1[nH]nc2c(F)cccc12
InChIInChI=1S/C23H24FN7O2S/c1-25-22-18(20-17-6-5-7-19(24)21(17)30-29-20)13-26-23(28-22)27-14-10-15(31-8-3-4-9-31)12-16(11-14)34(2,32)33/h5-7,10-13H,3-4,8-9H2,1-2H3,(H,29,30)(H2,25,26,27,28)
InChIKeyJKEIPHSQTXISBH-UHFFFAOYSA-N
MW481.56 g/mol
LogP3.95
Rot. Bonds6

About 5-(7-fluoro-2H-indazol-3-yl)-4-N-methyl-2-N-(3-methylsulfonyl-5-pyrrolidin-1-ylphenyl)pyrimidine-2,4-diamine

5-(7-fluoro-2H-indazol-3-yl)-4-N-methyl-2-N-(3-methylsulfonyl-5-pyrrolidin-1-ylphenyl)pyrimidine-2,4-diamine (PubChem CID 67419586) has the molecular formula C23H24FN7O2S and a molecular weight of 481.56 g/mol. Its IUPAC name is 5-(7-fluoro-2H-indazol-3-yl)-4-N-methyl-2-N-(3-methylsulfonyl-5-pyrrolidin-1-ylphenyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-(7-fluoro-2H-indazol-3-yl)-4-N-methyl-2-N-(3-methylsulfonyl-5-pyrrolidin-1-ylphenyl)pyrimidine-2,4-diamine
PubChem CID67419586
Molecular FormulaC23H24FN7O2S
Molecular Weight481.56 g/mol
Exact Mass481.17
IUPAC Name5-(7-fluoro-2H-indazol-3-yl)-4-N-methyl-2-N-(3-methylsulfonyl-5-pyrrolidin-1-ylphenyl)pyrimidine-2,4-diamine
SMILESCNc1nc(Nc2cc(N3CCCC3)cc(S(C)(=O)=O)c2)ncc1-c1[nH]nc2c(F)cccc12
InChIInChI=1S/C23H24FN7O2S/c1-25-22-18(20-17-6-5-7-19(24)21(17)30-29-20)13-26-23(28-22)27-14-10-15(31-8-3-4-9-31)12-16(11-14)34(2,32)33/h5-7,10-13H,3-4,8-9H2,1-2H3,(H,29,30)(H2,25,26,27,28)
InChIKeyJKEIPHSQTXISBH-UHFFFAOYSA-N
XLogP3.95
TPSA115.90 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.56
LogP ≤ 53.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-(7-fluoro-2H-indazol-3-yl)-4-N-methyl-2-N-(3-methylsulfonyl-5-pyrrolidin-1-ylphenyl)pyrimidine-2,4-diamine?
The IUPAC name of 5-(7-fluoro-2H-indazol-3-yl)-4-N-methyl-2-N-(3-methylsulfonyl-5-pyrrolidin-1-ylphenyl)pyrimidine-2,4-diamine (CID 67419586) is 5-(7-fluoro-2H-indazol-3-yl)-4-N-methyl-2-N-(3-methylsulfonyl-5-pyrrolidin-1-ylphenyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 5-(7-fluoro-2H-indazol-3-yl)-4-N-methyl-2-N-(3-methylsulfonyl-5-pyrrolidin-1-ylphenyl)pyrimidine-2,4-diamine?
The canonical SMILES for 5-(7-fluoro-2H-indazol-3-yl)-4-N-methyl-2-N-(3-methylsulfonyl-5-pyrrolidin-1-ylphenyl)pyrimidine-2,4-diamine is CNc1nc(Nc2cc(N3CCCC3)cc(S(C)(=O)=O)c2)ncc1-c1[nH]nc2c(F)cccc12.
What is the InChIKey of 5-(7-fluoro-2H-indazol-3-yl)-4-N-methyl-2-N-(3-methylsulfonyl-5-pyrrolidin-1-ylphenyl)pyrimidine-2,4-diamine?
The InChIKey is JKEIPHSQTXISBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24FN7O2S/c1-25-22-18(20-17-6-5-7-19(24)21(17)30-29-20)13-26-23(28-22)27-14-10-15(31-8-3-4-9-31)12-16(11-14)34(2,32)33/h5-7,10-13H,3-4,8-9H2,1-2H3,(H,29,30)(H2,25,26,27,28).
What are the key properties of 5-(7-fluoro-2H-indazol-3-yl)-4-N-methyl-2-N-(3-methylsulfonyl-5-pyrrolidin-1-ylphenyl)pyrimidine-2,4-diamine?
5-(7-fluoro-2H-indazol-3-yl)-4-N-methyl-2-N-(3-methylsulfonyl-5-pyrrolidin-1-ylphenyl)pyrimidine-2,4-diamine has a molecular weight of 481.56 g/mol, XLogP of 3.95, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(7-fluoro-2H-indazol-3-yl)-4-N-methyl-2-N-(3-methylsulfonyl-5-pyrrolidin-1-ylphenyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 67419586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).