N-(2-hydroxyethyl)-4-methoxy-3-[4-(8-oxo-9-phenyl-7H-purin-6-yl)piperazin-1-yl]benzamide

C25H27N7O4 — CID 118111655

IUPACN-(2-hydroxyethyl)-4-methoxy-3-[4-(8-oxo-9-phenyl-7H-purin-6-yl)piperazin-1-yl]benzamide
SMILESCOc1ccc(C(=O)NCCO)cc1N1CCN(c2ncnc3c2[nH]c(=O)n3-c2ccccc2)CC1
InChIInChI=1S/C25H27N7O4/c1-36-20-8-7-17(24(34)26-9-14-33)15-19(20)30-10-12-31(13-11-30)22-21-23(28-16-27-22)32(25(35)29-21)18-5-3-2-4-6-18/h2-8,15-16,33H,9-14H2,1H3,(H,26,34)(H,29,35)
InChIKeyHKQJUXMQZXRYSP-UHFFFAOYSA-N
MW489.54 g/mol
LogP1.17
Rot. Bonds7

About N-(2-hydroxyethyl)-4-methoxy-3-[4-(8-oxo-9-phenyl-7H-purin-6-yl)piperazin-1-yl]benzamide

N-(2-hydroxyethyl)-4-methoxy-3-[4-(8-oxo-9-phenyl-7H-purin-6-yl)piperazin-1-yl]benzamide (PubChem CID 118111655) has the molecular formula C25H27N7O4 and a molecular weight of 489.54 g/mol. Its IUPAC name is N-(2-hydroxyethyl)-4-methoxy-3-[4-(8-oxo-9-phenyl-7H-purin-6-yl)piperazin-1-yl]benzamide.

Molecular Properties

Compound NameN-(2-hydroxyethyl)-4-methoxy-3-[4-(8-oxo-9-phenyl-7H-purin-6-yl)piperazin-1-yl]benzamide
PubChem CID118111655
Molecular FormulaC25H27N7O4
Molecular Weight489.54 g/mol
Exact Mass489.21
IUPAC NameN-(2-hydroxyethyl)-4-methoxy-3-[4-(8-oxo-9-phenyl-7H-purin-6-yl)piperazin-1-yl]benzamide
SMILESCOc1ccc(C(=O)NCCO)cc1N1CCN(c2ncnc3c2[nH]c(=O)n3-c2ccccc2)CC1
InChIInChI=1S/C25H27N7O4/c1-36-20-8-7-17(24(34)26-9-14-33)15-19(20)30-10-12-31(13-11-30)22-21-23(28-16-27-22)32(25(35)29-21)18-5-3-2-4-6-18/h2-8,15-16,33H,9-14H2,1H3,(H,26,34)(H,29,35)
InChIKeyHKQJUXMQZXRYSP-UHFFFAOYSA-N
XLogP1.17
TPSA128.61 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.54
LogP ≤ 51.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Related Compounds

4-methoxy-3-[4-(8-oxo-9-phenyl-7H-purin-6-yl)piperazin-1-yl]benzoic acid
CID 118111578
4-methoxy-3-[4-(8-oxo-9-phenyl-7H-purin-6-yl)piperazin-1-yl]benzamide
CID 118111661
3,4-dimethoxy-N-[3-(4-phenylpiperazin-1-yl)propyl]benzamide
CID 42224538
[4-(2-hydroxyethylcarbamoyl)-2-methoxyphenoxy]boronic acid
CID 142797913
N-(2-hydroxyethyl)-3-[1-(4-methoxyphenyl)-2-oxo-3H-imidazo[4,5-b]pyrazin-5-yl]benzamide
CID 126470712
(3R)-N-[2-[(3,4-dimethoxybenzoyl)amino]ethyl]-5-oxo-1-phenylpyrrolidine-3-carboxamide
CID 29128365
4-(difluoromethoxy)-N-(2-hydroxyethyl)-3-methoxybenzamide
CID 78783270
2-(3,4-dimethoxyphenyl)-8-oxo-9-phenyl-7H-purine-6-carboxamide
CID 23603281
4-methoxy-N-phenyl-3-pyrrolidin-1-ylbenzamide
CID 168511942
N-(2-methoxyethyl)-2,4-dioxo-3-phenyl-1H-quinazoline-7-carboxamide
CID 17412668
3-[[4-methoxy-3-(2-oxoimidazolidin-1-yl)benzoyl]amino]propanoic acid
CID 119351118
4-ethyl-N-(2-hydroxyethyl)-3-methoxybenzamide
CID 129196340

Frequently Asked Questions

What is the IUPAC name of N-(2-hydroxyethyl)-4-methoxy-3-[4-(8-oxo-9-phenyl-7H-purin-6-yl)piperazin-1-yl]benzamide?
The IUPAC name of N-(2-hydroxyethyl)-4-methoxy-3-[4-(8-oxo-9-phenyl-7H-purin-6-yl)piperazin-1-yl]benzamide (CID 118111655) is N-(2-hydroxyethyl)-4-methoxy-3-[4-(8-oxo-9-phenyl-7H-purin-6-yl)piperazin-1-yl]benzamide.
What is the SMILES notation for N-(2-hydroxyethyl)-4-methoxy-3-[4-(8-oxo-9-phenyl-7H-purin-6-yl)piperazin-1-yl]benzamide?
The canonical SMILES for N-(2-hydroxyethyl)-4-methoxy-3-[4-(8-oxo-9-phenyl-7H-purin-6-yl)piperazin-1-yl]benzamide is COc1ccc(C(=O)NCCO)cc1N1CCN(c2ncnc3c2[nH]c(=O)n3-c2ccccc2)CC1.
What is the InChIKey of N-(2-hydroxyethyl)-4-methoxy-3-[4-(8-oxo-9-phenyl-7H-purin-6-yl)piperazin-1-yl]benzamide?
The InChIKey is HKQJUXMQZXRYSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N7O4/c1-36-20-8-7-17(24(34)26-9-14-33)15-19(20)30-10-12-31(13-11-30)22-21-23(28-16-27-22)32(25(35)29-21)18-5-3-2-4-6-18/h2-8,15-16,33H,9-14H2,1H3,(H,26,34)(H,29,35).
What are the key properties of N-(2-hydroxyethyl)-4-methoxy-3-[4-(8-oxo-9-phenyl-7H-purin-6-yl)piperazin-1-yl]benzamide?
N-(2-hydroxyethyl)-4-methoxy-3-[4-(8-oxo-9-phenyl-7H-purin-6-yl)piperazin-1-yl]benzamide has a molecular weight of 489.54 g/mol, XLogP of 1.17, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-hydroxyethyl)-4-methoxy-3-[4-(8-oxo-9-phenyl-7H-purin-6-yl)piperazin-1-yl]benzamide is sourced from PubChem (CID 118111655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).