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

C30H29N5O5S — CID 67697721

IUPACN-[3-[cyclopropyl-[6-[2-(2-ethylphenyl)ethyl]-4-hydroxy-2-oxopyran-3-yl]methyl]phenyl]-7H-purine-6-sulfonamide
SMILESCCc1ccccc1CCc1cc(O)c(C(c2cccc(NS(=O)(=O)c3ncnc4nc[nH]c34)c2)C2CC2)c(=O)o1
InChIInChI=1S/C30H29N5O5S/c1-2-18-6-3-4-7-19(18)12-13-23-15-24(36)26(30(37)40-23)25(20-10-11-20)21-8-5-9-22(14-21)35-41(38,39)29-27-28(32-16-31-27)33-17-34-29/h3-9,14-17,20,25,35-36H,2,10-13H2,1H3,(H,31,32,33,34)
InChIKeySXZCGVKRBHCZAY-UHFFFAOYSA-N
MW571.66 g/mol
LogP4.70
Rot. Bonds10

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

N-[3-[cyclopropyl-[6-[2-(2-ethylphenyl)ethyl]-4-hydroxy-2-oxopyran-3-yl]methyl]phenyl]-7H-purine-6-sulfonamide (PubChem CID 67697721) has the molecular formula C30H29N5O5S and a molecular weight of 571.66 g/mol. Its IUPAC name is N-[3-[cyclopropyl-[6-[2-(2-ethylphenyl)ethyl]-4-hydroxy-2-oxopyran-3-yl]methyl]phenyl]-7H-purine-6-sulfonamide.

Molecular Properties

Compound NameN-[3-[cyclopropyl-[6-[2-(2-ethylphenyl)ethyl]-4-hydroxy-2-oxopyran-3-yl]methyl]phenyl]-7H-purine-6-sulfonamide
PubChem CID67697721
Molecular FormulaC30H29N5O5S
Molecular Weight571.66 g/mol
Exact Mass571.19
IUPAC NameN-[3-[cyclopropyl-[6-[2-(2-ethylphenyl)ethyl]-4-hydroxy-2-oxopyran-3-yl]methyl]phenyl]-7H-purine-6-sulfonamide
SMILESCCc1ccccc1CCc1cc(O)c(C(c2cccc(NS(=O)(=O)c3ncnc4nc[nH]c34)c2)C2CC2)c(=O)o1
InChIInChI=1S/C30H29N5O5S/c1-2-18-6-3-4-7-19(18)12-13-23-15-24(36)26(30(37)40-23)25(20-10-11-20)21-8-5-9-22(14-21)35-41(38,39)29-27-28(32-16-31-27)33-17-34-29/h3-9,14-17,20,25,35-36H,2,10-13H2,1H3,(H,31,32,33,34)
InChIKeySXZCGVKRBHCZAY-UHFFFAOYSA-N
XLogP4.70
TPSA151.07 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500571.66
LogP ≤ 54.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[3-[cyclopropyl-[6-[2-(2-ethylphenyl)ethyl]-4-hydroxy-2-oxopyran-3-yl]methyl]phenyl]-7H-purine-6-sulfonamide?
The IUPAC name of N-[3-[cyclopropyl-[6-[2-(2-ethylphenyl)ethyl]-4-hydroxy-2-oxopyran-3-yl]methyl]phenyl]-7H-purine-6-sulfonamide (CID 67697721) is N-[3-[cyclopropyl-[6-[2-(2-ethylphenyl)ethyl]-4-hydroxy-2-oxopyran-3-yl]methyl]phenyl]-7H-purine-6-sulfonamide.
What is the SMILES notation for N-[3-[cyclopropyl-[6-[2-(2-ethylphenyl)ethyl]-4-hydroxy-2-oxopyran-3-yl]methyl]phenyl]-7H-purine-6-sulfonamide?
The canonical SMILES for N-[3-[cyclopropyl-[6-[2-(2-ethylphenyl)ethyl]-4-hydroxy-2-oxopyran-3-yl]methyl]phenyl]-7H-purine-6-sulfonamide is CCc1ccccc1CCc1cc(O)c(C(c2cccc(NS(=O)(=O)c3ncnc4nc[nH]c34)c2)C2CC2)c(=O)o1.
What is the InChIKey of N-[3-[cyclopropyl-[6-[2-(2-ethylphenyl)ethyl]-4-hydroxy-2-oxopyran-3-yl]methyl]phenyl]-7H-purine-6-sulfonamide?
The InChIKey is SXZCGVKRBHCZAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29N5O5S/c1-2-18-6-3-4-7-19(18)12-13-23-15-24(36)26(30(37)40-23)25(20-10-11-20)21-8-5-9-22(14-21)35-41(38,39)29-27-28(32-16-31-27)33-17-34-29/h3-9,14-17,20,25,35-36H,2,10-13H2,1H3,(H,31,32,33,34).
What are the key properties of N-[3-[cyclopropyl-[6-[2-(2-ethylphenyl)ethyl]-4-hydroxy-2-oxopyran-3-yl]methyl]phenyl]-7H-purine-6-sulfonamide?
N-[3-[cyclopropyl-[6-[2-(2-ethylphenyl)ethyl]-4-hydroxy-2-oxopyran-3-yl]methyl]phenyl]-7H-purine-6-sulfonamide has a molecular weight of 571.66 g/mol, XLogP of 4.70, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[cyclopropyl-[6-[2-(2-ethylphenyl)ethyl]-4-hydroxy-2-oxopyran-3-yl]methyl]phenyl]-7H-purine-6-sulfonamide is sourced from PubChem (CID 67697721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).