4-(4-amino-2-oxo-5-phenyl-3H-pyrrolo[2,3-d]pyrimidin-7-yl)-N-pyridin-2-ylbenzenesulfonamide

C23H18N6O3S — CID 52943440

IUPAC4-(4-amino-2-oxo-5-phenyl-3H-pyrrolo[2,3-d]pyrimidin-7-yl)-N-pyridin-2-ylbenzenesulfonamide
SMILESNc1[nH]c(=O)nc2c1c(-c1ccccc1)cn2-c1ccc(S(=O)(=O)Nc2ccccn2)cc1
InChIInChI=1S/C23H18N6O3S/c24-21-20-18(15-6-2-1-3-7-15)14-29(22(20)27-23(30)26-21)16-9-11-17(12-10-16)33(31,32)28-19-8-4-5-13-25-19/h1-14H,(H,25,28)(H3,24,26,27,30)
InChIKeyBZYISFQALYVASF-UHFFFAOYSA-N
MW458.50 g/mol
LogP3.16
Rot. Bonds5

About 4-(4-amino-2-oxo-5-phenyl-3H-pyrrolo[2,3-d]pyrimidin-7-yl)-N-pyridin-2-ylbenzenesulfonamide

4-(4-amino-2-oxo-5-phenyl-3H-pyrrolo[2,3-d]pyrimidin-7-yl)-N-pyridin-2-ylbenzenesulfonamide (PubChem CID 52943440) has the molecular formula C23H18N6O3S and a molecular weight of 458.50 g/mol. Its IUPAC name is 4-(4-amino-2-oxo-5-phenyl-3H-pyrrolo[2,3-d]pyrimidin-7-yl)-N-pyridin-2-ylbenzenesulfonamide.

Molecular Properties

Compound Name4-(4-amino-2-oxo-5-phenyl-3H-pyrrolo[2,3-d]pyrimidin-7-yl)-N-pyridin-2-ylbenzenesulfonamide
PubChem CID52943440
Molecular FormulaC23H18N6O3S
Molecular Weight458.50 g/mol
Exact Mass458.12
IUPAC Name4-(4-amino-2-oxo-5-phenyl-3H-pyrrolo[2,3-d]pyrimidin-7-yl)-N-pyridin-2-ylbenzenesulfonamide
SMILESNc1[nH]c(=O)nc2c1c(-c1ccccc1)cn2-c1ccc(S(=O)(=O)Nc2ccccn2)cc1
InChIInChI=1S/C23H18N6O3S/c24-21-20-18(15-6-2-1-3-7-15)14-29(22(20)27-23(30)26-21)16-9-11-17(12-10-16)33(31,32)28-19-8-4-5-13-25-19/h1-14H,(H,25,28)(H3,24,26,27,30)
InChIKeyBZYISFQALYVASF-UHFFFAOYSA-N
XLogP3.16
TPSA135.76 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.50
LogP ≤ 53.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-(4-amino-2-oxo-5-phenyl-3H-pyrrolo[2,3-d]pyrimidin-7-yl)-N-pyridin-2-ylbenzenesulfonamide?
The IUPAC name of 4-(4-amino-2-oxo-5-phenyl-3H-pyrrolo[2,3-d]pyrimidin-7-yl)-N-pyridin-2-ylbenzenesulfonamide (CID 52943440) is 4-(4-amino-2-oxo-5-phenyl-3H-pyrrolo[2,3-d]pyrimidin-7-yl)-N-pyridin-2-ylbenzenesulfonamide.
What is the SMILES notation for 4-(4-amino-2-oxo-5-phenyl-3H-pyrrolo[2,3-d]pyrimidin-7-yl)-N-pyridin-2-ylbenzenesulfonamide?
The canonical SMILES for 4-(4-amino-2-oxo-5-phenyl-3H-pyrrolo[2,3-d]pyrimidin-7-yl)-N-pyridin-2-ylbenzenesulfonamide is Nc1[nH]c(=O)nc2c1c(-c1ccccc1)cn2-c1ccc(S(=O)(=O)Nc2ccccn2)cc1.
What is the InChIKey of 4-(4-amino-2-oxo-5-phenyl-3H-pyrrolo[2,3-d]pyrimidin-7-yl)-N-pyridin-2-ylbenzenesulfonamide?
The InChIKey is BZYISFQALYVASF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18N6O3S/c24-21-20-18(15-6-2-1-3-7-15)14-29(22(20)27-23(30)26-21)16-9-11-17(12-10-16)33(31,32)28-19-8-4-5-13-25-19/h1-14H,(H,25,28)(H3,24,26,27,30).
What are the key properties of 4-(4-amino-2-oxo-5-phenyl-3H-pyrrolo[2,3-d]pyrimidin-7-yl)-N-pyridin-2-ylbenzenesulfonamide?
4-(4-amino-2-oxo-5-phenyl-3H-pyrrolo[2,3-d]pyrimidin-7-yl)-N-pyridin-2-ylbenzenesulfonamide has a molecular weight of 458.50 g/mol, XLogP of 3.16, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-amino-2-oxo-5-phenyl-3H-pyrrolo[2,3-d]pyrimidin-7-yl)-N-pyridin-2-ylbenzenesulfonamide is sourced from PubChem (CID 52943440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).