N-[3-[cyclopropyl-(4-hydroxy-2-oxochromen-3-yl)methyl]phenyl]-7H-purine-6-sulfonamide

C24H19N5O5S — CID 54711512

IUPACN-[3-[cyclopropyl-(4-hydroxy-2-oxochromen-3-yl)methyl]phenyl]-7H-purine-6-sulfonamide
SMILESO=c1oc2ccccc2c(O)c1C(c1cccc(NS(=O)(=O)c2ncnc3nc[nH]c23)c1)C1CC1
InChIInChI=1S/C24H19N5O5S/c30-21-16-6-1-2-7-17(16)34-24(31)19(21)18(13-8-9-13)14-4-3-5-15(10-14)29-35(32,33)23-20-22(26-11-25-20)27-12-28-23/h1-7,10-13,18,29-30H,8-9H2,(H,25,26,27,28)
InChIKeyAITMOSIKZYGHKC-UHFFFAOYSA-N
MW489.51 g/mol
LogP3.51
Rot. Bonds6

About N-[3-[cyclopropyl-(4-hydroxy-2-oxochromen-3-yl)methyl]phenyl]-7H-purine-6-sulfonamide

N-[3-[cyclopropyl-(4-hydroxy-2-oxochromen-3-yl)methyl]phenyl]-7H-purine-6-sulfonamide (PubChem CID 54711512) has the molecular formula C24H19N5O5S and a molecular weight of 489.51 g/mol. Its IUPAC name is N-[3-[cyclopropyl-(4-hydroxy-2-oxochromen-3-yl)methyl]phenyl]-7H-purine-6-sulfonamide.

Molecular Properties

Compound NameN-[3-[cyclopropyl-(4-hydroxy-2-oxochromen-3-yl)methyl]phenyl]-7H-purine-6-sulfonamide
PubChem CID54711512
Molecular FormulaC24H19N5O5S
Molecular Weight489.51 g/mol
Exact Mass489.11
IUPAC NameN-[3-[cyclopropyl-(4-hydroxy-2-oxochromen-3-yl)methyl]phenyl]-7H-purine-6-sulfonamide
SMILESO=c1oc2ccccc2c(O)c1C(c1cccc(NS(=O)(=O)c2ncnc3nc[nH]c23)c1)C1CC1
InChIInChI=1S/C24H19N5O5S/c30-21-16-6-1-2-7-17(16)34-24(31)19(21)18(13-8-9-13)14-4-3-5-15(10-14)29-35(32,33)23-20-22(26-11-25-20)27-12-28-23/h1-7,10-13,18,29-30H,8-9H2,(H,25,26,27,28)
InChIKeyAITMOSIKZYGHKC-UHFFFAOYSA-N
XLogP3.51
TPSA151.07 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.51
LogP ≤ 53.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}

Analyze N-[3-[cyclopropyl-(4-hydroxy-2-oxochromen-3-yl)methyl]phenyl]-7H-purine-6-sulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[3-[cyclopropyl-(4-hydroxy-2-oxochromen-3-yl)methyl]phenyl]-7H-purine-6-sulfonamide?
The IUPAC name of N-[3-[cyclopropyl-(4-hydroxy-2-oxochromen-3-yl)methyl]phenyl]-7H-purine-6-sulfonamide (CID 54711512) is N-[3-[cyclopropyl-(4-hydroxy-2-oxochromen-3-yl)methyl]phenyl]-7H-purine-6-sulfonamide.
What is the SMILES notation for N-[3-[cyclopropyl-(4-hydroxy-2-oxochromen-3-yl)methyl]phenyl]-7H-purine-6-sulfonamide?
The canonical SMILES for N-[3-[cyclopropyl-(4-hydroxy-2-oxochromen-3-yl)methyl]phenyl]-7H-purine-6-sulfonamide is O=c1oc2ccccc2c(O)c1C(c1cccc(NS(=O)(=O)c2ncnc3nc[nH]c23)c1)C1CC1.
What is the InChIKey of N-[3-[cyclopropyl-(4-hydroxy-2-oxochromen-3-yl)methyl]phenyl]-7H-purine-6-sulfonamide?
The InChIKey is AITMOSIKZYGHKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19N5O5S/c30-21-16-6-1-2-7-17(16)34-24(31)19(21)18(13-8-9-13)14-4-3-5-15(10-14)29-35(32,33)23-20-22(26-11-25-20)27-12-28-23/h1-7,10-13,18,29-30H,8-9H2,(H,25,26,27,28).
What are the key properties of N-[3-[cyclopropyl-(4-hydroxy-2-oxochromen-3-yl)methyl]phenyl]-7H-purine-6-sulfonamide?
N-[3-[cyclopropyl-(4-hydroxy-2-oxochromen-3-yl)methyl]phenyl]-7H-purine-6-sulfonamide has a molecular weight of 489.51 g/mol, XLogP of 3.51, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[cyclopropyl-(4-hydroxy-2-oxochromen-3-yl)methyl]phenyl]-7H-purine-6-sulfonamide is sourced from PubChem (CID 54711512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).