N-benzyl-2-(9-methylpurin-6-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide

C20H23N7O — CID 155799453

IUPACN-benzyl-2-(9-methylpurin-6-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide
SMILESCn1cnc2c(N3CC4CN(C(=O)NCc5ccccc5)CC4C3)ncnc21
InChIInChI=1S/C20H23N7O/c1-25-13-24-17-18(25)22-12-23-19(17)26-8-15-10-27(11-16(15)9-26)20(28)21-7-14-5-3-2-4-6-14/h2-6,12-13,15-16H,7-11H2,1H3,(H,21,28)
InChIKeyFMMABVCFOZLEMJ-UHFFFAOYSA-N
MW377.45 g/mol
LogP1.64
Rot. Bonds3

About N-benzyl-2-(9-methylpurin-6-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide

N-benzyl-2-(9-methylpurin-6-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide (PubChem CID 155799453) has the molecular formula C20H23N7O and a molecular weight of 377.45 g/mol. Its IUPAC name is N-benzyl-2-(9-methylpurin-6-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide.

Molecular Properties

Compound NameN-benzyl-2-(9-methylpurin-6-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide
PubChem CID155799453
Molecular FormulaC20H23N7O
Molecular Weight377.45 g/mol
Exact Mass377.20
IUPAC NameN-benzyl-2-(9-methylpurin-6-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide
SMILESCn1cnc2c(N3CC4CN(C(=O)NCc5ccccc5)CC4C3)ncnc21
InChIInChI=1S/C20H23N7O/c1-25-13-24-17-18(25)22-12-23-19(17)26-8-15-10-27(11-16(15)9-26)20(28)21-7-14-5-3-2-4-6-14/h2-6,12-13,15-16H,7-11H2,1H3,(H,21,28)
InChIKeyFMMABVCFOZLEMJ-UHFFFAOYSA-N
XLogP1.64
TPSA79.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.45
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-(9-ethylpurin-6-yl)-N-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide
CID 155977098
[2-(9-methylpurin-6-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(1,3-thiazol-4-yl)methanone
CID 155798968
9-methyl-6-[4-(2-phenylethyl)piperazin-1-yl]purine
CID 154853569
2-[(3R,5S)-3,5-dimethyl-4-(9-methylpurin-6-yl)piperazin-1-yl]acetic acid;hydrochloride
CID 131725227
[1-(9-methylpurin-6-yl)azetidin-3-yl]-morpholin-4-ylmethanone
CID 163351886
3-[5-(9-methylpurin-6-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]pyrazine-2-carbonitrile
CID 155798954
9-ethyl-6-[5-(2-phenylethylsulfonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]purine
CID 155977133
N-benzyl-3-methoxypyrrolidine-1-carboxamide
CID 107653241
4-[4-(9-methylpurin-6-yl)piperazin-1-yl]quinazoline
CID 154853696
(3R)-N-benzyl-4-methyl-3-(1-methylimidazol-2-yl)piperazine-1-carboxamide
CID 129478300
(3aR,6aS)-2-benzyl-N-[[4-(trifluoromethyl)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide
CID 52934029
N-benzyl-4-methylpiperidine-1-carboxamide
CID 18715459

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-(9-methylpurin-6-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide?
The IUPAC name of N-benzyl-2-(9-methylpurin-6-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide (CID 155799453) is N-benzyl-2-(9-methylpurin-6-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide.
What is the SMILES notation for N-benzyl-2-(9-methylpurin-6-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide?
The canonical SMILES for N-benzyl-2-(9-methylpurin-6-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide is Cn1cnc2c(N3CC4CN(C(=O)NCc5ccccc5)CC4C3)ncnc21.
What is the InChIKey of N-benzyl-2-(9-methylpurin-6-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide?
The InChIKey is FMMABVCFOZLEMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N7O/c1-25-13-24-17-18(25)22-12-23-19(17)26-8-15-10-27(11-16(15)9-26)20(28)21-7-14-5-3-2-4-6-14/h2-6,12-13,15-16H,7-11H2,1H3,(H,21,28).
What are the key properties of N-benzyl-2-(9-methylpurin-6-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide?
N-benzyl-2-(9-methylpurin-6-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide has a molecular weight of 377.45 g/mol, XLogP of 1.64, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-(9-methylpurin-6-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide is sourced from PubChem (CID 155799453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).