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

C23H24FN7O2S — CID 53469465

IUPAC4-N-(7-fluoro-1H-indazol-3-yl)-4-N-methyl-2-N-(3-methylsulfonyl-5-pyrrolidin-1-ylphenyl)pyrimidine-2,4-diamine
SMILESCN(c1ccnc(Nc2cc(N3CCCC3)cc(S(C)(=O)=O)c2)n1)c1n[nH]c2c(F)cccc12
InChIInChI=1S/C23H24FN7O2S/c1-30(22-18-6-5-7-19(24)21(18)28-29-22)20-8-9-25-23(27-20)26-15-12-16(31-10-3-4-11-31)14-17(13-15)34(2,32)33/h5-9,12-14H,3-4,10-11H2,1-2H3,(H,28,29)(H,25,26,27)
InChIKeyCMSRZMPSXVMVNX-UHFFFAOYSA-N
MW481.56 g/mol
LogP4.01
Rot. Bonds6

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

4-N-(7-fluoro-1H-indazol-3-yl)-4-N-methyl-2-N-(3-methylsulfonyl-5-pyrrolidin-1-ylphenyl)pyrimidine-2,4-diamine (PubChem CID 53469465) has the molecular formula C23H24FN7O2S and a molecular weight of 481.56 g/mol. Its IUPAC name is 4-N-(7-fluoro-1H-indazol-3-yl)-4-N-methyl-2-N-(3-methylsulfonyl-5-pyrrolidin-1-ylphenyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-(7-fluoro-1H-indazol-3-yl)-4-N-methyl-2-N-(3-methylsulfonyl-5-pyrrolidin-1-ylphenyl)pyrimidine-2,4-diamine
PubChem CID53469465
Molecular FormulaC23H24FN7O2S
Molecular Weight481.56 g/mol
Exact Mass481.17
IUPAC Name4-N-(7-fluoro-1H-indazol-3-yl)-4-N-methyl-2-N-(3-methylsulfonyl-5-pyrrolidin-1-ylphenyl)pyrimidine-2,4-diamine
SMILESCN(c1ccnc(Nc2cc(N3CCCC3)cc(S(C)(=O)=O)c2)n1)c1n[nH]c2c(F)cccc12
InChIInChI=1S/C23H24FN7O2S/c1-30(22-18-6-5-7-19(24)21(18)28-29-22)20-8-9-25-23(27-20)26-15-12-16(31-10-3-4-11-31)14-17(13-15)34(2,32)33/h5-9,12-14H,3-4,10-11H2,1-2H3,(H,28,29)(H,25,26,27)
InChIKeyCMSRZMPSXVMVNX-UHFFFAOYSA-N
XLogP4.01
TPSA107.11 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.56
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-N-(7-fluoro-1H-indazol-3-yl)-4-N-methyl-2-N-(3-methylsulfonyl-5-pyrrolidin-1-ylphenyl)pyrimidine-2,4-diamine?
The IUPAC name of 4-N-(7-fluoro-1H-indazol-3-yl)-4-N-methyl-2-N-(3-methylsulfonyl-5-pyrrolidin-1-ylphenyl)pyrimidine-2,4-diamine (CID 53469465) is 4-N-(7-fluoro-1H-indazol-3-yl)-4-N-methyl-2-N-(3-methylsulfonyl-5-pyrrolidin-1-ylphenyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-(7-fluoro-1H-indazol-3-yl)-4-N-methyl-2-N-(3-methylsulfonyl-5-pyrrolidin-1-ylphenyl)pyrimidine-2,4-diamine?
The canonical SMILES for 4-N-(7-fluoro-1H-indazol-3-yl)-4-N-methyl-2-N-(3-methylsulfonyl-5-pyrrolidin-1-ylphenyl)pyrimidine-2,4-diamine is CN(c1ccnc(Nc2cc(N3CCCC3)cc(S(C)(=O)=O)c2)n1)c1n[nH]c2c(F)cccc12.
What is the InChIKey of 4-N-(7-fluoro-1H-indazol-3-yl)-4-N-methyl-2-N-(3-methylsulfonyl-5-pyrrolidin-1-ylphenyl)pyrimidine-2,4-diamine?
The InChIKey is CMSRZMPSXVMVNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24FN7O2S/c1-30(22-18-6-5-7-19(24)21(18)28-29-22)20-8-9-25-23(27-20)26-15-12-16(31-10-3-4-11-31)14-17(13-15)34(2,32)33/h5-9,12-14H,3-4,10-11H2,1-2H3,(H,28,29)(H,25,26,27).
What are the key properties of 4-N-(7-fluoro-1H-indazol-3-yl)-4-N-methyl-2-N-(3-methylsulfonyl-5-pyrrolidin-1-ylphenyl)pyrimidine-2,4-diamine?
4-N-(7-fluoro-1H-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 4.01, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(7-fluoro-1H-indazol-3-yl)-4-N-methyl-2-N-(3-methylsulfonyl-5-pyrrolidin-1-ylphenyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 53469465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).