(2R)-4-[7-(benzenesulfonyl)-6-(4-fluorophenyl)pyrrolo[2,3-d]pyrimidin-4-yl]-2-ethylpiperazine-1-carboxylic acid

C25H24FN5O4S — CID 174769239

IUPAC(2R)-4-[7-(benzenesulfonyl)-6-(4-fluorophenyl)pyrrolo[2,3-d]pyrimidin-4-yl]-2-ethylpiperazine-1-carboxylic acid
SMILESCC[C@@H]1CN(c2ncnc3c2cc(-c2ccc(F)cc2)n3S(=O)(=O)c2ccccc2)CCN1C(=O)O
InChIInChI=1S/C25H24FN5O4S/c1-2-19-15-29(12-13-30(19)25(32)33)23-21-14-22(17-8-10-18(26)11-9-17)31(24(21)28-16-27-23)36(34,35)20-6-4-3-5-7-20/h3-11,14,16,19H,2,12-13,15H2,1H3,(H,32,33)/t19-/m1/s1
InChIKeyVKUBLXXRCMONTP-LJQANCHMSA-N
MW509.56 g/mol
LogP4.05
Rot. Bonds5

About (2R)-4-[7-(benzenesulfonyl)-6-(4-fluorophenyl)pyrrolo[2,3-d]pyrimidin-4-yl]-2-ethylpiperazine-1-carboxylic acid

(2R)-4-[7-(benzenesulfonyl)-6-(4-fluorophenyl)pyrrolo[2,3-d]pyrimidin-4-yl]-2-ethylpiperazine-1-carboxylic acid (PubChem CID 174769239) has the molecular formula C25H24FN5O4S and a molecular weight of 509.56 g/mol. Its IUPAC name is (2R)-4-[7-(benzenesulfonyl)-6-(4-fluorophenyl)pyrrolo[2,3-d]pyrimidin-4-yl]-2-ethylpiperazine-1-carboxylic acid.

Molecular Properties

Compound Name(2R)-4-[7-(benzenesulfonyl)-6-(4-fluorophenyl)pyrrolo[2,3-d]pyrimidin-4-yl]-2-ethylpiperazine-1-carboxylic acid
PubChem CID174769239
Molecular FormulaC25H24FN5O4S
Molecular Weight509.56 g/mol
Exact Mass509.15
IUPAC Name(2R)-4-[7-(benzenesulfonyl)-6-(4-fluorophenyl)pyrrolo[2,3-d]pyrimidin-4-yl]-2-ethylpiperazine-1-carboxylic acid
SMILESCC[C@@H]1CN(c2ncnc3c2cc(-c2ccc(F)cc2)n3S(=O)(=O)c2ccccc2)CCN1C(=O)O
InChIInChI=1S/C25H24FN5O4S/c1-2-19-15-29(12-13-30(19)25(32)33)23-21-14-22(17-8-10-18(26)11-9-17)31(24(21)28-16-27-23)36(34,35)20-6-4-3-5-7-20/h3-11,14,16,19H,2,12-13,15H2,1H3,(H,32,33)/t19-/m1/s1
InChIKeyVKUBLXXRCMONTP-LJQANCHMSA-N
XLogP4.05
TPSA108.63 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.56
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2R)-4-[7-(benzenesulfonyl)-6-(4-fluorophenyl)pyrrolo[2,3-d]pyrimidin-4-yl]-2-ethylpiperazine-1-carboxylic acid?
The IUPAC name of (2R)-4-[7-(benzenesulfonyl)-6-(4-fluorophenyl)pyrrolo[2,3-d]pyrimidin-4-yl]-2-ethylpiperazine-1-carboxylic acid (CID 174769239) is (2R)-4-[7-(benzenesulfonyl)-6-(4-fluorophenyl)pyrrolo[2,3-d]pyrimidin-4-yl]-2-ethylpiperazine-1-carboxylic acid.
What is the SMILES notation for (2R)-4-[7-(benzenesulfonyl)-6-(4-fluorophenyl)pyrrolo[2,3-d]pyrimidin-4-yl]-2-ethylpiperazine-1-carboxylic acid?
The canonical SMILES for (2R)-4-[7-(benzenesulfonyl)-6-(4-fluorophenyl)pyrrolo[2,3-d]pyrimidin-4-yl]-2-ethylpiperazine-1-carboxylic acid is CC[C@@H]1CN(c2ncnc3c2cc(-c2ccc(F)cc2)n3S(=O)(=O)c2ccccc2)CCN1C(=O)O.
What is the InChIKey of (2R)-4-[7-(benzenesulfonyl)-6-(4-fluorophenyl)pyrrolo[2,3-d]pyrimidin-4-yl]-2-ethylpiperazine-1-carboxylic acid?
The InChIKey is VKUBLXXRCMONTP-LJQANCHMSA-N. The full InChI is InChI=1S/C25H24FN5O4S/c1-2-19-15-29(12-13-30(19)25(32)33)23-21-14-22(17-8-10-18(26)11-9-17)31(24(21)28-16-27-23)36(34,35)20-6-4-3-5-7-20/h3-11,14,16,19H,2,12-13,15H2,1H3,(H,32,33)/t19-/m1/s1.
What are the key properties of (2R)-4-[7-(benzenesulfonyl)-6-(4-fluorophenyl)pyrrolo[2,3-d]pyrimidin-4-yl]-2-ethylpiperazine-1-carboxylic acid?
(2R)-4-[7-(benzenesulfonyl)-6-(4-fluorophenyl)pyrrolo[2,3-d]pyrimidin-4-yl]-2-ethylpiperazine-1-carboxylic acid has a molecular weight of 509.56 g/mol, XLogP of 4.05, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-[7-(benzenesulfonyl)-6-(4-fluorophenyl)pyrrolo[2,3-d]pyrimidin-4-yl]-2-ethylpiperazine-1-carboxylic acid is sourced from PubChem (CID 174769239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).