2-(4-ethoxyphenyl)-9-(2-methoxyphenyl)-8-oxo-N-[7-oxo-7-(1,3-thiazol-2-ylamino)heptyl]-7H-purine-6-carboxamide

C31H33N7O5S — CID 177376035

IUPAC2-(4-ethoxyphenyl)-9-(2-methoxyphenyl)-8-oxo-N-[7-oxo-7-(1,3-thiazol-2-ylamino)heptyl]-7H-purine-6-carboxamide
SMILESCCOc1ccc(-c2nc(C(=O)NCCCCCCC(=O)Nc3nccs3)c3[nH]c(=O)n(-c4ccccc4OC)c3n2)cc1
InChIInChI=1S/C31H33N7O5S/c1-3-43-21-15-13-20(14-16-21)27-35-26(25-28(37-27)38(31(41)36-25)22-10-7-8-11-23(22)42-2)29(40)32-17-9-5-4-6-12-24(39)34-30-33-18-19-44-30/h7-8,10-11,13-16,18-19H,3-6,9,12,17H2,1-2H3,(H,32,40)(H,36,41)(H,33,34,39)
InChIKeyBOZNEIRMSXJLIY-UHFFFAOYSA-N
MW615.72 g/mol
LogP4.96
Rot. Bonds14

About 2-(4-ethoxyphenyl)-9-(2-methoxyphenyl)-8-oxo-N-[7-oxo-7-(1,3-thiazol-2-ylamino)heptyl]-7H-purine-6-carboxamide

2-(4-ethoxyphenyl)-9-(2-methoxyphenyl)-8-oxo-N-[7-oxo-7-(1,3-thiazol-2-ylamino)heptyl]-7H-purine-6-carboxamide (PubChem CID 177376035) has the molecular formula C31H33N7O5S and a molecular weight of 615.72 g/mol. Its IUPAC name is 2-(4-ethoxyphenyl)-9-(2-methoxyphenyl)-8-oxo-N-[7-oxo-7-(1,3-thiazol-2-ylamino)heptyl]-7H-purine-6-carboxamide.

Molecular Properties

Compound Name2-(4-ethoxyphenyl)-9-(2-methoxyphenyl)-8-oxo-N-[7-oxo-7-(1,3-thiazol-2-ylamino)heptyl]-7H-purine-6-carboxamide
PubChem CID177376035
Molecular FormulaC31H33N7O5S
Molecular Weight615.72 g/mol
Exact Mass615.23
IUPAC Name2-(4-ethoxyphenyl)-9-(2-methoxyphenyl)-8-oxo-N-[7-oxo-7-(1,3-thiazol-2-ylamino)heptyl]-7H-purine-6-carboxamide
SMILESCCOc1ccc(-c2nc(C(=O)NCCCCCCC(=O)Nc3nccs3)c3[nH]c(=O)n(-c4ccccc4OC)c3n2)cc1
InChIInChI=1S/C31H33N7O5S/c1-3-43-21-15-13-20(14-16-21)27-35-26(25-28(37-27)38(31(41)36-25)22-10-7-8-11-23(22)42-2)29(40)32-17-9-5-4-6-12-24(39)34-30-33-18-19-44-30/h7-8,10-11,13-16,18-19H,3-6,9,12,17H2,1-2H3,(H,32,40)(H,36,41)(H,33,34,39)
InChIKeyBOZNEIRMSXJLIY-UHFFFAOYSA-N
XLogP4.96
TPSA153.12 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500615.72
LogP ≤ 54.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4-ethoxyphenyl)-9-(2-methoxyphenyl)-8-oxo-N-[7-oxo-7-(1,3-thiazol-2-ylamino)heptyl]-7H-purine-6-carboxamide?
The IUPAC name of 2-(4-ethoxyphenyl)-9-(2-methoxyphenyl)-8-oxo-N-[7-oxo-7-(1,3-thiazol-2-ylamino)heptyl]-7H-purine-6-carboxamide (CID 177376035) is 2-(4-ethoxyphenyl)-9-(2-methoxyphenyl)-8-oxo-N-[7-oxo-7-(1,3-thiazol-2-ylamino)heptyl]-7H-purine-6-carboxamide.
What is the SMILES notation for 2-(4-ethoxyphenyl)-9-(2-methoxyphenyl)-8-oxo-N-[7-oxo-7-(1,3-thiazol-2-ylamino)heptyl]-7H-purine-6-carboxamide?
The canonical SMILES for 2-(4-ethoxyphenyl)-9-(2-methoxyphenyl)-8-oxo-N-[7-oxo-7-(1,3-thiazol-2-ylamino)heptyl]-7H-purine-6-carboxamide is CCOc1ccc(-c2nc(C(=O)NCCCCCCC(=O)Nc3nccs3)c3[nH]c(=O)n(-c4ccccc4OC)c3n2)cc1.
What is the InChIKey of 2-(4-ethoxyphenyl)-9-(2-methoxyphenyl)-8-oxo-N-[7-oxo-7-(1,3-thiazol-2-ylamino)heptyl]-7H-purine-6-carboxamide?
The InChIKey is BOZNEIRMSXJLIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33N7O5S/c1-3-43-21-15-13-20(14-16-21)27-35-26(25-28(37-27)38(31(41)36-25)22-10-7-8-11-23(22)42-2)29(40)32-17-9-5-4-6-12-24(39)34-30-33-18-19-44-30/h7-8,10-11,13-16,18-19H,3-6,9,12,17H2,1-2H3,(H,32,40)(H,36,41)(H,33,34,39).
What are the key properties of 2-(4-ethoxyphenyl)-9-(2-methoxyphenyl)-8-oxo-N-[7-oxo-7-(1,3-thiazol-2-ylamino)heptyl]-7H-purine-6-carboxamide?
2-(4-ethoxyphenyl)-9-(2-methoxyphenyl)-8-oxo-N-[7-oxo-7-(1,3-thiazol-2-ylamino)heptyl]-7H-purine-6-carboxamide has a molecular weight of 615.72 g/mol, XLogP of 4.96, 14 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethoxyphenyl)-9-(2-methoxyphenyl)-8-oxo-N-[7-oxo-7-(1,3-thiazol-2-ylamino)heptyl]-7H-purine-6-carboxamide is sourced from PubChem (CID 177376035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).