N-(9-benzyl-8-oxo-2-pyridin-3-yl-7H-purin-6-yl)formamide

C18H14N6O2 — CID 174765679

IUPACN-(9-benzyl-8-oxo-2-pyridin-3-yl-7H-purin-6-yl)formamide
SMILESO=CNc1nc(-c2cccnc2)nc2c1[nH]c(=O)n2Cc1ccccc1
InChIInChI=1S/C18H14N6O2/c25-11-20-16-14-17(23-15(22-16)13-7-4-8-19-9-13)24(18(26)21-14)10-12-5-2-1-3-6-12/h1-9,11H,10H2,(H,21,26)(H,20,22,23,25)
InChIKeyVHGIPYRWLIEXLX-UHFFFAOYSA-N
MW346.35 g/mol
LogP1.80
Rot. Bonds5

About N-(9-benzyl-8-oxo-2-pyridin-3-yl-7H-purin-6-yl)formamide

N-(9-benzyl-8-oxo-2-pyridin-3-yl-7H-purin-6-yl)formamide (PubChem CID 174765679) has the molecular formula C18H14N6O2 and a molecular weight of 346.35 g/mol. Its IUPAC name is N-(9-benzyl-8-oxo-2-pyridin-3-yl-7H-purin-6-yl)formamide.

Molecular Properties

Compound NameN-(9-benzyl-8-oxo-2-pyridin-3-yl-7H-purin-6-yl)formamide
PubChem CID174765679
Molecular FormulaC18H14N6O2
Molecular Weight346.35 g/mol
Exact Mass346.12
IUPAC NameN-(9-benzyl-8-oxo-2-pyridin-3-yl-7H-purin-6-yl)formamide
SMILESO=CNc1nc(-c2cccnc2)nc2c1[nH]c(=O)n2Cc1ccccc1
InChIInChI=1S/C18H14N6O2/c25-11-20-16-14-17(23-15(22-16)13-7-4-8-19-9-13)24(18(26)21-14)10-12-5-2-1-3-6-12/h1-9,11H,10H2,(H,21,26)(H,20,22,23,25)
InChIKeyVHGIPYRWLIEXLX-UHFFFAOYSA-N
XLogP1.80
TPSA105.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.35
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

9-benzyl-2-pyridin-3-yl-7H-purin-8-one
CID 141219426
6-amino-2-methylsulfanyl-9-(pyridin-3-ylmethyl)-7H-purin-8-one
CID 122671795
1-methyl-7-pyridin-3-yl-3-(pyridin-4-ylmethyl)pyrimido[4,5-d]pyrimidine-2,4-dione
CID 53011113
N-[2-(2-hydroxyethylamino)-9-[(2-methoxyphenyl)methyl]-8-oxo-7H-purin-6-yl]formamide
CID 174885396
N-[2-[2-(hydroxymethyl)anilino]-9-[(2-methoxyphenyl)methyl]-8-oxo-7H-purin-6-yl]formamide
CID 174765922
N-(9-benzyl-8-oxo-7H-purin-6-yl)benzamide
CID 10450244
3-benzyl-8-methyl-7H-purine-2,6-dione
CID 69118502
3-[(4-ethenylphenyl)methyl]-1-methyl-7-pyridin-3-ylpyrimido[4,5-d]pyrimidine-2,4-dione
CID 53011110
9-benzyl-6-(propylamino)-2-propylsulfinyl-7H-purin-8-one
CID 122671954
6-amino-9-benzyl-2-pyrazol-1-yl-7H-purin-8-one
CID 71559053
6-benzyl-2-(1-pyridin-3-ylethylamino)-8H-pyrimido[4,5-d]pyrimidine-5,7-dione
CID 71794110
[9-benzyl-8-oxo-2-(2-oxo-2-phenylmethoxyethyl)-7H-purin-6-yl]sulfamic acid
CID 150956846

Frequently Asked Questions

What is the IUPAC name of N-(9-benzyl-8-oxo-2-pyridin-3-yl-7H-purin-6-yl)formamide?
The IUPAC name of N-(9-benzyl-8-oxo-2-pyridin-3-yl-7H-purin-6-yl)formamide (CID 174765679) is N-(9-benzyl-8-oxo-2-pyridin-3-yl-7H-purin-6-yl)formamide.
What is the SMILES notation for N-(9-benzyl-8-oxo-2-pyridin-3-yl-7H-purin-6-yl)formamide?
The canonical SMILES for N-(9-benzyl-8-oxo-2-pyridin-3-yl-7H-purin-6-yl)formamide is O=CNc1nc(-c2cccnc2)nc2c1[nH]c(=O)n2Cc1ccccc1.
What is the InChIKey of N-(9-benzyl-8-oxo-2-pyridin-3-yl-7H-purin-6-yl)formamide?
The InChIKey is VHGIPYRWLIEXLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N6O2/c25-11-20-16-14-17(23-15(22-16)13-7-4-8-19-9-13)24(18(26)21-14)10-12-5-2-1-3-6-12/h1-9,11H,10H2,(H,21,26)(H,20,22,23,25).
What are the key properties of N-(9-benzyl-8-oxo-2-pyridin-3-yl-7H-purin-6-yl)formamide?
N-(9-benzyl-8-oxo-2-pyridin-3-yl-7H-purin-6-yl)formamide has a molecular weight of 346.35 g/mol, XLogP of 1.80, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(9-benzyl-8-oxo-2-pyridin-3-yl-7H-purin-6-yl)formamide is sourced from PubChem (CID 174765679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).