1-benzyl-3-(cyclopropylmethyl)purino[7,8-a]pyridine-2,4-dione

C20H18N4O2 — CID 10472803

IUPAC1-benzyl-3-(cyclopropylmethyl)purino[7,8-a]pyridine-2,4-dione
SMILESO=c1c2c(nc3ccccn32)n(Cc2ccccc2)c(=O)n1CC1CC1
InChIInChI=1S/C20H18N4O2/c25-19-17-18(21-16-8-4-5-11-22(16)17)23(12-14-6-2-1-3-7-14)20(26)24(19)13-15-9-10-15/h1-8,11,15H,9-10,12-13H2
InChIKeySGNCTBLOFLIZCK-UHFFFAOYSA-N
MW346.39 g/mol
LogP2.27
Rot. Bonds4

About 1-benzyl-3-(cyclopropylmethyl)purino[7,8-a]pyridine-2,4-dione

1-benzyl-3-(cyclopropylmethyl)purino[7,8-a]pyridine-2,4-dione (PubChem CID 10472803) has the molecular formula C20H18N4O2 and a molecular weight of 346.39 g/mol. Its IUPAC name is 1-benzyl-3-(cyclopropylmethyl)purino[7,8-a]pyridine-2,4-dione.

Molecular Properties

Compound Name1-benzyl-3-(cyclopropylmethyl)purino[7,8-a]pyridine-2,4-dione
PubChem CID10472803
Molecular FormulaC20H18N4O2
Molecular Weight346.39 g/mol
Exact Mass346.14
IUPAC Name1-benzyl-3-(cyclopropylmethyl)purino[7,8-a]pyridine-2,4-dione
SMILESO=c1c2c(nc3ccccn32)n(Cc2ccccc2)c(=O)n1CC1CC1
InChIInChI=1S/C20H18N4O2/c25-19-17-18(21-16-8-4-5-11-22(16)17)23(12-14-6-2-1-3-7-14)20(26)24(19)13-15-9-10-15/h1-8,11,15H,9-10,12-13H2
InChIKeySGNCTBLOFLIZCK-UHFFFAOYSA-N
XLogP2.27
TPSA61.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.39
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

Etc-159
CID 86280523
KF 18280
CID 3071941
8-(4-Pyridyl)theophylline
CID 121006
1-Benzyl-7-methyl-3-propyl-1H,8H-imidazo(2,1-f)purine-2,4-dione
CID 11209919
1-Benzyl-1H-1,3,4b,9-tetraaza-fluorene-2,4-dione
CID 21604934
Pimefyllin
CID 65597
8-(3-Pyridyl)theophylline
CID 100380
1H-Imidazo(2,1-f)purine-2,4(3H,8H)-dione, 8-butyl-1-methyl-7-phenyl-
CID 3069971
4H-Imidazo(4,5-c)(1,8)naphthyridin-4-one, 3,5-dihydro-3-ethyl-5-phenyl-
CID 3071939
4H-Imidazo(4,5-c)(1,8)naphthyridin-4-one, 3,5-dihydro-3-methyl-5-phenyl-
CID 3071959
4H-Imidazo(4,5-c)(1,8)naphthyridin-4-one, 3,5-dihydro-5-phenyl-3-propyl-
CID 3071969
4H-Imidazo(4,5-c)(1,8)naphthyridin-4-one, 3,5-dihydro-3-(2-methylpropyl)-5-phenyl-
CID 3071971

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-(cyclopropylmethyl)purino[7,8-a]pyridine-2,4-dione?
The IUPAC name of 1-benzyl-3-(cyclopropylmethyl)purino[7,8-a]pyridine-2,4-dione (CID 10472803) is 1-benzyl-3-(cyclopropylmethyl)purino[7,8-a]pyridine-2,4-dione.
What is the SMILES notation for 1-benzyl-3-(cyclopropylmethyl)purino[7,8-a]pyridine-2,4-dione?
The canonical SMILES for 1-benzyl-3-(cyclopropylmethyl)purino[7,8-a]pyridine-2,4-dione is O=c1c2c(nc3ccccn32)n(Cc2ccccc2)c(=O)n1CC1CC1.
What is the InChIKey of 1-benzyl-3-(cyclopropylmethyl)purino[7,8-a]pyridine-2,4-dione?
The InChIKey is SGNCTBLOFLIZCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N4O2/c25-19-17-18(21-16-8-4-5-11-22(16)17)23(12-14-6-2-1-3-7-14)20(26)24(19)13-15-9-10-15/h1-8,11,15H,9-10,12-13H2.
What are the key properties of 1-benzyl-3-(cyclopropylmethyl)purino[7,8-a]pyridine-2,4-dione?
1-benzyl-3-(cyclopropylmethyl)purino[7,8-a]pyridine-2,4-dione has a molecular weight of 346.39 g/mol, XLogP of 2.27, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-(cyclopropylmethyl)purino[7,8-a]pyridine-2,4-dione is sourced from PubChem (CID 10472803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).