4-[(8-oxo-9-pentan-3-yl-7H-purin-2-yl)amino]-N-propan-2-ylbenzamide

C20H26N6O2 — CID 58015971

IUPAC4-[(8-oxo-9-pentan-3-yl-7H-purin-2-yl)amino]-N-propan-2-ylbenzamide
SMILESCCC(CC)n1c(=O)[nH]c2cnc(Nc3ccc(C(=O)NC(C)C)cc3)nc21
InChIInChI=1S/C20H26N6O2/c1-5-15(6-2)26-17-16(24-20(26)28)11-21-19(25-17)23-14-9-7-13(8-10-14)18(27)22-12(3)4/h7-12,15H,5-6H2,1-4H3,(H,22,27)(H,24,28)(H,21,23,25)
InChIKeyULQCWWNJKZZYPM-UHFFFAOYSA-N
MW382.47 g/mol
LogP3.36
Rot. Bonds7

About 4-[(8-oxo-9-pentan-3-yl-7H-purin-2-yl)amino]-N-propan-2-ylbenzamide

4-[(8-oxo-9-pentan-3-yl-7H-purin-2-yl)amino]-N-propan-2-ylbenzamide (PubChem CID 58015971) has the molecular formula C20H26N6O2 and a molecular weight of 382.47 g/mol. Its IUPAC name is 4-[(8-oxo-9-pentan-3-yl-7H-purin-2-yl)amino]-N-propan-2-ylbenzamide.

Molecular Properties

Compound Name4-[(8-oxo-9-pentan-3-yl-7H-purin-2-yl)amino]-N-propan-2-ylbenzamide
PubChem CID58015971
Molecular FormulaC20H26N6O2
Molecular Weight382.47 g/mol
Exact Mass382.21
IUPAC Name4-[(8-oxo-9-pentan-3-yl-7H-purin-2-yl)amino]-N-propan-2-ylbenzamide
SMILESCCC(CC)n1c(=O)[nH]c2cnc(Nc3ccc(C(=O)NC(C)C)cc3)nc21
InChIInChI=1S/C20H26N6O2/c1-5-15(6-2)26-17-16(24-20(26)28)11-21-19(25-17)23-14-9-7-13(8-10-14)18(27)22-12(3)4/h7-12,15H,5-6H2,1-4H3,(H,22,27)(H,24,28)(H,21,23,25)
InChIKeyULQCWWNJKZZYPM-UHFFFAOYSA-N
XLogP3.36
TPSA104.70 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.47
LogP ≤ 53.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[(8-oxo-9-pentan-3-yl-7H-purin-2-yl)amino]-N-propan-2-ylbenzamide?
The IUPAC name of 4-[(8-oxo-9-pentan-3-yl-7H-purin-2-yl)amino]-N-propan-2-ylbenzamide (CID 58015971) is 4-[(8-oxo-9-pentan-3-yl-7H-purin-2-yl)amino]-N-propan-2-ylbenzamide.
What is the SMILES notation for 4-[(8-oxo-9-pentan-3-yl-7H-purin-2-yl)amino]-N-propan-2-ylbenzamide?
The canonical SMILES for 4-[(8-oxo-9-pentan-3-yl-7H-purin-2-yl)amino]-N-propan-2-ylbenzamide is CCC(CC)n1c(=O)[nH]c2cnc(Nc3ccc(C(=O)NC(C)C)cc3)nc21.
What is the InChIKey of 4-[(8-oxo-9-pentan-3-yl-7H-purin-2-yl)amino]-N-propan-2-ylbenzamide?
The InChIKey is ULQCWWNJKZZYPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N6O2/c1-5-15(6-2)26-17-16(24-20(26)28)11-21-19(25-17)23-14-9-7-13(8-10-14)18(27)22-12(3)4/h7-12,15H,5-6H2,1-4H3,(H,22,27)(H,24,28)(H,21,23,25).
What are the key properties of 4-[(8-oxo-9-pentan-3-yl-7H-purin-2-yl)amino]-N-propan-2-ylbenzamide?
4-[(8-oxo-9-pentan-3-yl-7H-purin-2-yl)amino]-N-propan-2-ylbenzamide has a molecular weight of 382.47 g/mol, XLogP of 3.36, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(8-oxo-9-pentan-3-yl-7H-purin-2-yl)amino]-N-propan-2-ylbenzamide is sourced from PubChem (CID 58015971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).