4-[2-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl)ethylsulfamoyl]-N-pyridin-4-ylbenzamide

C20H19N7O4S — CID 163206478

IUPAC4-[2-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl)ethylsulfamoyl]-N-pyridin-4-ylbenzamide
SMILESNc1nc2[nH]c(CCNS(=O)(=O)c3ccc(C(=O)Nc4ccncc4)cc3)cc2c(=O)[nH]1
InChIInChI=1S/C20H19N7O4S/c21-20-26-17-16(19(29)27-20)11-14(24-17)7-10-23-32(30,31)15-3-1-12(2-4-15)18(28)25-13-5-8-22-9-6-13/h1-6,8-9,11,23H,7,10H2,(H,22,25,28)(H4,21,24,26,27,29)
InChIKeyWRAZWAXTVCQATP-UHFFFAOYSA-N
MW453.48 g/mol
LogP1.00
Rot. Bonds7

About 4-[2-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl)ethylsulfamoyl]-N-pyridin-4-ylbenzamide

4-[2-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl)ethylsulfamoyl]-N-pyridin-4-ylbenzamide (PubChem CID 163206478) has the molecular formula C20H19N7O4S and a molecular weight of 453.48 g/mol. Its IUPAC name is 4-[2-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl)ethylsulfamoyl]-N-pyridin-4-ylbenzamide.

Molecular Properties

Compound Name4-[2-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl)ethylsulfamoyl]-N-pyridin-4-ylbenzamide
PubChem CID163206478
Molecular FormulaC20H19N7O4S
Molecular Weight453.48 g/mol
Exact Mass453.12
IUPAC Name4-[2-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl)ethylsulfamoyl]-N-pyridin-4-ylbenzamide
SMILESNc1nc2[nH]c(CCNS(=O)(=O)c3ccc(C(=O)Nc4ccncc4)cc3)cc2c(=O)[nH]1
InChIInChI=1S/C20H19N7O4S/c21-20-26-17-16(19(29)27-20)11-14(24-17)7-10-23-32(30,31)15-3-1-12(2-4-15)18(28)25-13-5-8-22-9-6-13/h1-6,8-9,11,23H,7,10H2,(H,22,25,28)(H4,21,24,26,27,29)
InChIKeyWRAZWAXTVCQATP-UHFFFAOYSA-N
XLogP1.00
TPSA175.72 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.48
LogP ≤ 51.00
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl)ethylsulfamoyl]-N-pyridin-4-ylbenzamide?
The IUPAC name of 4-[2-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl)ethylsulfamoyl]-N-pyridin-4-ylbenzamide (CID 163206478) is 4-[2-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl)ethylsulfamoyl]-N-pyridin-4-ylbenzamide.
What is the SMILES notation for 4-[2-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl)ethylsulfamoyl]-N-pyridin-4-ylbenzamide?
The canonical SMILES for 4-[2-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl)ethylsulfamoyl]-N-pyridin-4-ylbenzamide is Nc1nc2[nH]c(CCNS(=O)(=O)c3ccc(C(=O)Nc4ccncc4)cc3)cc2c(=O)[nH]1.
What is the InChIKey of 4-[2-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl)ethylsulfamoyl]-N-pyridin-4-ylbenzamide?
The InChIKey is WRAZWAXTVCQATP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N7O4S/c21-20-26-17-16(19(29)27-20)11-14(24-17)7-10-23-32(30,31)15-3-1-12(2-4-15)18(28)25-13-5-8-22-9-6-13/h1-6,8-9,11,23H,7,10H2,(H,22,25,28)(H4,21,24,26,27,29).
What are the key properties of 4-[2-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl)ethylsulfamoyl]-N-pyridin-4-ylbenzamide?
4-[2-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl)ethylsulfamoyl]-N-pyridin-4-ylbenzamide has a molecular weight of 453.48 g/mol, XLogP of 1.00, 7 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl)ethylsulfamoyl]-N-pyridin-4-ylbenzamide is sourced from PubChem (CID 163206478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).