2-[(1R)-1-[8-(3-aminopyrrolidin-1-yl)-3-methyl-2,6-dioxopurin-7-yl]ethyl]benzonitrile

C19H21N7O2 — CID 69137028

IUPAC2-[(1R)-1-[8-(3-aminopyrrolidin-1-yl)-3-methyl-2,6-dioxopurin-7-yl]ethyl]benzonitrile
SMILESC[C@H](c1ccccc1C#N)n1c(N2CCC(N)C2)nc2c1c(=O)[nH]c(=O)n2C
InChIInChI=1S/C19H21N7O2/c1-11(14-6-4-3-5-12(14)9-20)26-15-16(24(2)19(28)23-17(15)27)22-18(26)25-8-7-13(21)10-25/h3-6,11,13H,7-8,10,21H2,1-2H3,(H,23,27,28)/t11-,13?/m1/s1
InChIKeyKAKJQNMBYXEYNM-JTDNENJMSA-N
MW379.42 g/mol
LogP0.44
Rot. Bonds3

About 2-[(1R)-1-[8-(3-aminopyrrolidin-1-yl)-3-methyl-2,6-dioxopurin-7-yl]ethyl]benzonitrile

2-[(1R)-1-[8-(3-aminopyrrolidin-1-yl)-3-methyl-2,6-dioxopurin-7-yl]ethyl]benzonitrile (PubChem CID 69137028) has the molecular formula C19H21N7O2 and a molecular weight of 379.42 g/mol. Its IUPAC name is 2-[(1R)-1-[8-(3-aminopyrrolidin-1-yl)-3-methyl-2,6-dioxopurin-7-yl]ethyl]benzonitrile.

Molecular Properties

Compound Name2-[(1R)-1-[8-(3-aminopyrrolidin-1-yl)-3-methyl-2,6-dioxopurin-7-yl]ethyl]benzonitrile
PubChem CID69137028
Molecular FormulaC19H21N7O2
Molecular Weight379.42 g/mol
Exact Mass379.18
IUPAC Name2-[(1R)-1-[8-(3-aminopyrrolidin-1-yl)-3-methyl-2,6-dioxopurin-7-yl]ethyl]benzonitrile
SMILESC[C@H](c1ccccc1C#N)n1c(N2CCC(N)C2)nc2c1c(=O)[nH]c(=O)n2C
InChIInChI=1S/C19H21N7O2/c1-11(14-6-4-3-5-12(14)9-20)26-15-16(24(2)19(28)23-17(15)27)22-18(26)25-8-7-13(21)10-25/h3-6,11,13H,7-8,10,21H2,1-2H3,(H,23,27,28)/t11-,13?/m1/s1
InChIKeyKAKJQNMBYXEYNM-JTDNENJMSA-N
XLogP0.44
TPSA125.73 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.42
LogP ≤ 50.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-[(1R)-1-[8-(3-aminopyrrolidin-1-yl)-3-methyl-2,6-dioxopurin-7-yl]ethyl]benzonitrile with MolForge

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Related Compounds

3-methyl-8-(4-methylpiperazin-4-ium-1-yl)-7-[(1R)-1-phenylethyl]purine-2,6-dione
CID 6964323
7-benzyl-3-methyl-8-(4-methylpiperidin-1-yl)purine-2,6-dione
CID 1089313
6-(3-aminopiperidin-1-yl)-5-benzyl-1-methyl-2,4-dioxopyrrolo[3,2-d]pyrimidine-7-carbonitrile;hydrochloride
CID 68966308
7-benzyl-3-methyl-8-piperidin-1-ylpurine-2,6-dione
CID 679995
2-[(3R)-3-aminopyrrolidin-1-yl]benzonitrile
CID 94340791
8-(4-ethylpiperazin-1-yl)-3-methyl-7-propan-2-ylpurine-2,6-dione
CID 3159065
8-(3-aminopiperidin-1-yl)-1,3-dimethyl-7-propan-2-ylpurine-2,6-dione
CID 57499233
4-[1-[8-[(3R)-3-aminopiperidin-1-yl]-7-(4-fluorobut-2-ynyl)-3-methyl-2,6-dioxopurin-1-yl]ethyl]benzonitrile
CID 174991345
3-methyl-7-(3-methylbutyl)-8-[(3S)-3-methylpiperidin-1-yl]purine-2,6-dione
CID 931742
7-benzyl-3-methyl-8-(4-methylpiperazin-4-ium-1-yl)purine-2,6-dione
CID 6958477
2-[[8-[(3R)-3-aminopiperidin-1-yl]-7-ethenyl-3-methyl-2,6-dioxopurin-1-yl]methyl]quinoline-3-carbonitrile
CID 126755471
3,7-dimethyl-8-[[(3R)-1-phenylpyrrolidin-3-yl]amino]purine-2,6-dione
CID 97075217

Frequently Asked Questions

What is the IUPAC name of 2-[(1R)-1-[8-(3-aminopyrrolidin-1-yl)-3-methyl-2,6-dioxopurin-7-yl]ethyl]benzonitrile?
The IUPAC name of 2-[(1R)-1-[8-(3-aminopyrrolidin-1-yl)-3-methyl-2,6-dioxopurin-7-yl]ethyl]benzonitrile (CID 69137028) is 2-[(1R)-1-[8-(3-aminopyrrolidin-1-yl)-3-methyl-2,6-dioxopurin-7-yl]ethyl]benzonitrile.
What is the SMILES notation for 2-[(1R)-1-[8-(3-aminopyrrolidin-1-yl)-3-methyl-2,6-dioxopurin-7-yl]ethyl]benzonitrile?
The canonical SMILES for 2-[(1R)-1-[8-(3-aminopyrrolidin-1-yl)-3-methyl-2,6-dioxopurin-7-yl]ethyl]benzonitrile is C[C@H](c1ccccc1C#N)n1c(N2CCC(N)C2)nc2c1c(=O)[nH]c(=O)n2C.
What is the InChIKey of 2-[(1R)-1-[8-(3-aminopyrrolidin-1-yl)-3-methyl-2,6-dioxopurin-7-yl]ethyl]benzonitrile?
The InChIKey is KAKJQNMBYXEYNM-JTDNENJMSA-N. The full InChI is InChI=1S/C19H21N7O2/c1-11(14-6-4-3-5-12(14)9-20)26-15-16(24(2)19(28)23-17(15)27)22-18(26)25-8-7-13(21)10-25/h3-6,11,13H,7-8,10,21H2,1-2H3,(H,23,27,28)/t11-,13?/m1/s1.
What are the key properties of 2-[(1R)-1-[8-(3-aminopyrrolidin-1-yl)-3-methyl-2,6-dioxopurin-7-yl]ethyl]benzonitrile?
2-[(1R)-1-[8-(3-aminopyrrolidin-1-yl)-3-methyl-2,6-dioxopurin-7-yl]ethyl]benzonitrile has a molecular weight of 379.42 g/mol, XLogP of 0.44, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R)-1-[8-(3-aminopyrrolidin-1-yl)-3-methyl-2,6-dioxopurin-7-yl]ethyl]benzonitrile is sourced from PubChem (CID 69137028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).