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

C20H23N7O — CID 155977098

IUPAC2-(9-ethylpurin-6-yl)-N-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide
SMILESCCn1cnc2c(N3CC4CN(C(=O)Nc5ccccc5)CC4C3)ncnc21
InChIInChI=1S/C20H23N7O/c1-2-25-13-23-17-18(25)21-12-22-19(17)26-8-14-10-27(11-15(14)9-26)20(28)24-16-6-4-3-5-7-16/h3-7,12-15H,2,8-11H2,1H3,(H,24,28)
InChIKeyLYPZGPIHOREOMT-UHFFFAOYSA-N
MW377.45 g/mol
LogP2.45
Rot. Bonds3

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

2-(9-ethylpurin-6-yl)-N-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide (PubChem CID 155977098) has the molecular formula C20H23N7O and a molecular weight of 377.45 g/mol. Its IUPAC name is 2-(9-ethylpurin-6-yl)-N-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide.

Molecular Properties

Compound Name2-(9-ethylpurin-6-yl)-N-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide
PubChem CID155977098
Molecular FormulaC20H23N7O
Molecular Weight377.45 g/mol
Exact Mass377.20
IUPAC Name2-(9-ethylpurin-6-yl)-N-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide
SMILESCCn1cnc2c(N3CC4CN(C(=O)Nc5ccccc5)CC4C3)ncnc21
InChIInChI=1S/C20H23N7O/c1-2-25-13-23-17-18(25)21-12-22-19(17)26-8-14-10-27(11-15(14)9-26)20(28)24-16-6-4-3-5-7-16/h3-7,12-15H,2,8-11H2,1H3,(H,24,28)
InChIKeyLYPZGPIHOREOMT-UHFFFAOYSA-N
XLogP2.45
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 ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-benzyl-2-(9-methylpurin-6-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide
CID 155799453
9-ethyl-6-[5-(2-phenylethylsulfonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]purine
CID 155977133
6-[5-(9-ethylpurin-6-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]pyridine-3-carbonitrile
CID 155980586
3-(diethylamino)-N-phenylazetidine-1-carboxamide
CID 23140628
(3-fluoro-2-pyridinyl)-[2-[9-(2-methoxyethyl)purin-6-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone
CID 155799370
4-(1,3-dimethylpyrazolo[4,5-d]pyrimidin-7-yl)-N-phenylpiperazine-1-carboxamide
CID 35757392
N-[[1-(9-ethylpurin-6-yl)piperidin-3-yl]methyl]-2,2-dimethylpropanamide
CID 154736939
6-[(1S,7S)-8-azabicyclo[5.2.0]nonan-8-yl]-9-ethylpurine
CID 124872852
6-pentyl-N-phenyl-3,6-diazabicyclo[3.2.0]heptane-3-carboxamide
CID 134076388
(2,4-dimethyl-1,3-thiazol-5-yl)-[2-[9-(2-methoxyethyl)purin-6-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone
CID 155799377
N-(3-chlorophenyl)-2-(6-methylpyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide
CID 163350026
(2S,6S)-2,6-dimethyl-N-phenylmorpholine-4-carboxamide
CID 41097584

Frequently Asked Questions

What is the IUPAC name of 2-(9-ethylpurin-6-yl)-N-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide?
The IUPAC name of 2-(9-ethylpurin-6-yl)-N-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide (CID 155977098) is 2-(9-ethylpurin-6-yl)-N-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide.
What is the SMILES notation for 2-(9-ethylpurin-6-yl)-N-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide?
The canonical SMILES for 2-(9-ethylpurin-6-yl)-N-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide is CCn1cnc2c(N3CC4CN(C(=O)Nc5ccccc5)CC4C3)ncnc21.
What is the InChIKey of 2-(9-ethylpurin-6-yl)-N-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide?
The InChIKey is LYPZGPIHOREOMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N7O/c1-2-25-13-23-17-18(25)21-12-22-19(17)26-8-14-10-27(11-15(14)9-26)20(28)24-16-6-4-3-5-7-16/h3-7,12-15H,2,8-11H2,1H3,(H,24,28).
What are the key properties of 2-(9-ethylpurin-6-yl)-N-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide?
2-(9-ethylpurin-6-yl)-N-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide has a molecular weight of 377.45 g/mol, XLogP of 2.45, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(9-ethylpurin-6-yl)-N-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide is sourced from PubChem (CID 155977098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).