5-fluoro-4-N-[(1S)-1-(5-fluoro-2-pyridinyl)ethyl]-2-N-(5-methyl-1H-pyrazol-3-yl)-6-(4-methylsulfonylpiperazin-1-yl)pyrimidine-2,4-diamine

C20H25F2N9O2S — CID 25103279

IUPAC5-fluoro-4-N-[(1S)-1-(5-fluoro-2-pyridinyl)ethyl]-2-N-(5-methyl-1H-pyrazol-3-yl)-6-(4-methylsulfonylpiperazin-1-yl)pyrimidine-2,4-diamine
SMILESCc1cc(Nc2nc(N[C@@H](C)c3ccc(F)cn3)c(F)c(N3CCN(S(C)(=O)=O)CC3)n2)n[nH]1
InChIInChI=1S/C20H25F2N9O2S/c1-12-10-16(29-28-12)25-20-26-18(24-13(2)15-5-4-14(21)11-23-15)17(22)19(27-20)30-6-8-31(9-7-30)34(3,32)33/h4-5,10-11,13H,6-9H2,1-3H3,(H3,24,25,26,27,28,29)/t13-/m0/s1
InChIKeyOEQWYBMMCJIJKN-ZDUSSCGKSA-N
MW493.54 g/mol
LogP2.18
Rot. Bonds7

About 5-fluoro-4-N-[(1S)-1-(5-fluoro-2-pyridinyl)ethyl]-2-N-(5-methyl-1H-pyrazol-3-yl)-6-(4-methylsulfonylpiperazin-1-yl)pyrimidine-2,4-diamine

5-fluoro-4-N-[(1S)-1-(5-fluoro-2-pyridinyl)ethyl]-2-N-(5-methyl-1H-pyrazol-3-yl)-6-(4-methylsulfonylpiperazin-1-yl)pyrimidine-2,4-diamine (PubChem CID 25103279) has the molecular formula C20H25F2N9O2S and a molecular weight of 493.54 g/mol. Its IUPAC name is 5-fluoro-4-N-[(1S)-1-(5-fluoro-2-pyridinyl)ethyl]-2-N-(5-methyl-1H-pyrazol-3-yl)-6-(4-methylsulfonylpiperazin-1-yl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-fluoro-4-N-[(1S)-1-(5-fluoro-2-pyridinyl)ethyl]-2-N-(5-methyl-1H-pyrazol-3-yl)-6-(4-methylsulfonylpiperazin-1-yl)pyrimidine-2,4-diamine
PubChem CID25103279
Molecular FormulaC20H25F2N9O2S
Molecular Weight493.54 g/mol
Exact Mass493.18
IUPAC Name5-fluoro-4-N-[(1S)-1-(5-fluoro-2-pyridinyl)ethyl]-2-N-(5-methyl-1H-pyrazol-3-yl)-6-(4-methylsulfonylpiperazin-1-yl)pyrimidine-2,4-diamine
SMILESCc1cc(Nc2nc(N[C@@H](C)c3ccc(F)cn3)c(F)c(N3CCN(S(C)(=O)=O)CC3)n2)n[nH]1
InChIInChI=1S/C20H25F2N9O2S/c1-12-10-16(29-28-12)25-20-26-18(24-13(2)15-5-4-14(21)11-23-15)17(22)19(27-20)30-6-8-31(9-7-30)34(3,32)33/h4-5,10-11,13H,6-9H2,1-3H3,(H3,24,25,26,27,28,29)/t13-/m0/s1
InChIKeyOEQWYBMMCJIJKN-ZDUSSCGKSA-N
XLogP2.18
TPSA132.03 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.54
LogP ≤ 52.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-4-N-[(1S)-1-(5-fluoro-2-pyridinyl)ethyl]-2-N-(5-methyl-1H-pyrazol-3-yl)-6-(4-methylsulfonylpiperazin-1-yl)pyrimidine-2,4-diamine?
The IUPAC name of 5-fluoro-4-N-[(1S)-1-(5-fluoro-2-pyridinyl)ethyl]-2-N-(5-methyl-1H-pyrazol-3-yl)-6-(4-methylsulfonylpiperazin-1-yl)pyrimidine-2,4-diamine (CID 25103279) is 5-fluoro-4-N-[(1S)-1-(5-fluoro-2-pyridinyl)ethyl]-2-N-(5-methyl-1H-pyrazol-3-yl)-6-(4-methylsulfonylpiperazin-1-yl)pyrimidine-2,4-diamine.
What is the SMILES notation for 5-fluoro-4-N-[(1S)-1-(5-fluoro-2-pyridinyl)ethyl]-2-N-(5-methyl-1H-pyrazol-3-yl)-6-(4-methylsulfonylpiperazin-1-yl)pyrimidine-2,4-diamine?
The canonical SMILES for 5-fluoro-4-N-[(1S)-1-(5-fluoro-2-pyridinyl)ethyl]-2-N-(5-methyl-1H-pyrazol-3-yl)-6-(4-methylsulfonylpiperazin-1-yl)pyrimidine-2,4-diamine is Cc1cc(Nc2nc(N[C@@H](C)c3ccc(F)cn3)c(F)c(N3CCN(S(C)(=O)=O)CC3)n2)n[nH]1.
What is the InChIKey of 5-fluoro-4-N-[(1S)-1-(5-fluoro-2-pyridinyl)ethyl]-2-N-(5-methyl-1H-pyrazol-3-yl)-6-(4-methylsulfonylpiperazin-1-yl)pyrimidine-2,4-diamine?
The InChIKey is OEQWYBMMCJIJKN-ZDUSSCGKSA-N. The full InChI is InChI=1S/C20H25F2N9O2S/c1-12-10-16(29-28-12)25-20-26-18(24-13(2)15-5-4-14(21)11-23-15)17(22)19(27-20)30-6-8-31(9-7-30)34(3,32)33/h4-5,10-11,13H,6-9H2,1-3H3,(H3,24,25,26,27,28,29)/t13-/m0/s1.
What are the key properties of 5-fluoro-4-N-[(1S)-1-(5-fluoro-2-pyridinyl)ethyl]-2-N-(5-methyl-1H-pyrazol-3-yl)-6-(4-methylsulfonylpiperazin-1-yl)pyrimidine-2,4-diamine?
5-fluoro-4-N-[(1S)-1-(5-fluoro-2-pyridinyl)ethyl]-2-N-(5-methyl-1H-pyrazol-3-yl)-6-(4-methylsulfonylpiperazin-1-yl)pyrimidine-2,4-diamine has a molecular weight of 493.54 g/mol, XLogP of 2.18, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-4-N-[(1S)-1-(5-fluoro-2-pyridinyl)ethyl]-2-N-(5-methyl-1H-pyrazol-3-yl)-6-(4-methylsulfonylpiperazin-1-yl)pyrimidine-2,4-diamine is sourced from PubChem (CID 25103279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).