N-[(4-fluorophenyl)methyl]-4-[6-(4-sulfamoylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxamide

C24H24FN7O3S — CID 90114879

IUPACN-[(4-fluorophenyl)methyl]-4-[6-(4-sulfamoylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxamide
SMILESNS(=O)(=O)c1ccc(-c2cc3c(N4CCN(C(=O)NCc5ccc(F)cc5)CC4)ncnc3[nH]2)cc1
InChIInChI=1S/C24H24FN7O3S/c25-18-5-1-16(2-6-18)14-27-24(33)32-11-9-31(10-12-32)23-20-13-21(30-22(20)28-15-29-23)17-3-7-19(8-4-17)36(26,34)35/h1-8,13,15H,9-12,14H2,(H,27,33)(H2,26,34,35)(H,28,29,30)
InChIKeyCSMLXPJQGBGWPU-UHFFFAOYSA-N
MW509.57 g/mol
LogP2.44
Rot. Bonds5

About N-[(4-fluorophenyl)methyl]-4-[6-(4-sulfamoylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxamide

N-[(4-fluorophenyl)methyl]-4-[6-(4-sulfamoylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxamide (PubChem CID 90114879) has the molecular formula C24H24FN7O3S and a molecular weight of 509.57 g/mol. Its IUPAC name is N-[(4-fluorophenyl)methyl]-4-[6-(4-sulfamoylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxamide.

Molecular Properties

Compound NameN-[(4-fluorophenyl)methyl]-4-[6-(4-sulfamoylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxamide
PubChem CID90114879
Molecular FormulaC24H24FN7O3S
Molecular Weight509.57 g/mol
Exact Mass509.16
IUPAC NameN-[(4-fluorophenyl)methyl]-4-[6-(4-sulfamoylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxamide
SMILESNS(=O)(=O)c1ccc(-c2cc3c(N4CCN(C(=O)NCc5ccc(F)cc5)CC4)ncnc3[nH]2)cc1
InChIInChI=1S/C24H24FN7O3S/c25-18-5-1-16(2-6-18)14-27-24(33)32-11-9-31(10-12-32)23-20-13-21(30-22(20)28-15-29-23)17-3-7-19(8-4-17)36(26,34)35/h1-8,13,15H,9-12,14H2,(H,27,33)(H2,26,34,35)(H,28,29,30)
InChIKeyCSMLXPJQGBGWPU-UHFFFAOYSA-N
XLogP2.44
TPSA137.31 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.57
LogP ≤ 52.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(4-fluorophenyl)methyl]-4-[6-(4-sulfamoylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxamide?
The IUPAC name of N-[(4-fluorophenyl)methyl]-4-[6-(4-sulfamoylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxamide (CID 90114879) is N-[(4-fluorophenyl)methyl]-4-[6-(4-sulfamoylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxamide.
What is the SMILES notation for N-[(4-fluorophenyl)methyl]-4-[6-(4-sulfamoylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxamide?
The canonical SMILES for N-[(4-fluorophenyl)methyl]-4-[6-(4-sulfamoylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxamide is NS(=O)(=O)c1ccc(-c2cc3c(N4CCN(C(=O)NCc5ccc(F)cc5)CC4)ncnc3[nH]2)cc1.
What is the InChIKey of N-[(4-fluorophenyl)methyl]-4-[6-(4-sulfamoylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxamide?
The InChIKey is CSMLXPJQGBGWPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24FN7O3S/c25-18-5-1-16(2-6-18)14-27-24(33)32-11-9-31(10-12-32)23-20-13-21(30-22(20)28-15-29-23)17-3-7-19(8-4-17)36(26,34)35/h1-8,13,15H,9-12,14H2,(H,27,33)(H2,26,34,35)(H,28,29,30).
What are the key properties of N-[(4-fluorophenyl)methyl]-4-[6-(4-sulfamoylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxamide?
N-[(4-fluorophenyl)methyl]-4-[6-(4-sulfamoylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxamide has a molecular weight of 509.57 g/mol, XLogP of 2.44, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-fluorophenyl)methyl]-4-[6-(4-sulfamoylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxamide is sourced from PubChem (CID 90114879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).