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

C20H23N7O2 — CID 6914643

IUPAC2-[[8-[(3R)-3-aminopiperidin-1-yl]-1,3-dimethyl-2,6-dioxopurin-7-yl]methyl]benzonitrile
SMILESCn1c(=O)c2c(nc(N3CCC[C@@H](N)C3)n2Cc2ccccc2C#N)n(C)c1=O
InChIInChI=1S/C20H23N7O2/c1-24-17-16(18(28)25(2)20(24)29)27(11-14-7-4-3-6-13(14)10-21)19(23-17)26-9-5-8-15(22)12-26/h3-4,6-7,15H,5,8-9,11-12,22H2,1-2H3/t15-/m1/s1
InChIKeyXJNKUWDMCBZMTG-OAHLLOKOSA-N
MW393.45 g/mol
LogP0.28
Rot. Bonds3

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

2-[[8-[(3R)-3-aminopiperidin-1-yl]-1,3-dimethyl-2,6-dioxopurin-7-yl]methyl]benzonitrile (PubChem CID 6914643) has the molecular formula C20H23N7O2 and a molecular weight of 393.45 g/mol. Its IUPAC name is 2-[[8-[(3R)-3-aminopiperidin-1-yl]-1,3-dimethyl-2,6-dioxopurin-7-yl]methyl]benzonitrile.

Molecular Properties

Compound Name2-[[8-[(3R)-3-aminopiperidin-1-yl]-1,3-dimethyl-2,6-dioxopurin-7-yl]methyl]benzonitrile
PubChem CID6914643
Molecular FormulaC20H23N7O2
Molecular Weight393.45 g/mol
Exact Mass393.19
IUPAC Name2-[[8-[(3R)-3-aminopiperidin-1-yl]-1,3-dimethyl-2,6-dioxopurin-7-yl]methyl]benzonitrile
SMILESCn1c(=O)c2c(nc(N3CCC[C@@H](N)C3)n2Cc2ccccc2C#N)n(C)c1=O
InChIInChI=1S/C20H23N7O2/c1-24-17-16(18(28)25(2)20(24)29)27(11-14-7-4-3-6-13(14)10-21)19(23-17)26-9-5-8-15(22)12-26/h3-4,6-7,15H,5,8-9,11-12,22H2,1-2H3/t15-/m1/s1
InChIKeyXJNKUWDMCBZMTG-OAHLLOKOSA-N
XLogP0.28
TPSA114.87 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.45
LogP ≤ 50.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[[8-[(3R)-3-aminopiperidin-1-yl]-1,3-dimethyl-2,6-dioxopurin-7-yl]methyl]benzonitrile?
The IUPAC name of 2-[[8-[(3R)-3-aminopiperidin-1-yl]-1,3-dimethyl-2,6-dioxopurin-7-yl]methyl]benzonitrile (CID 6914643) is 2-[[8-[(3R)-3-aminopiperidin-1-yl]-1,3-dimethyl-2,6-dioxopurin-7-yl]methyl]benzonitrile.
What is the SMILES notation for 2-[[8-[(3R)-3-aminopiperidin-1-yl]-1,3-dimethyl-2,6-dioxopurin-7-yl]methyl]benzonitrile?
The canonical SMILES for 2-[[8-[(3R)-3-aminopiperidin-1-yl]-1,3-dimethyl-2,6-dioxopurin-7-yl]methyl]benzonitrile is Cn1c(=O)c2c(nc(N3CCC[C@@H](N)C3)n2Cc2ccccc2C#N)n(C)c1=O.
What is the InChIKey of 2-[[8-[(3R)-3-aminopiperidin-1-yl]-1,3-dimethyl-2,6-dioxopurin-7-yl]methyl]benzonitrile?
The InChIKey is XJNKUWDMCBZMTG-OAHLLOKOSA-N. The full InChI is InChI=1S/C20H23N7O2/c1-24-17-16(18(28)25(2)20(24)29)27(11-14-7-4-3-6-13(14)10-21)19(23-17)26-9-5-8-15(22)12-26/h3-4,6-7,15H,5,8-9,11-12,22H2,1-2H3/t15-/m1/s1.
What are the key properties of 2-[[8-[(3R)-3-aminopiperidin-1-yl]-1,3-dimethyl-2,6-dioxopurin-7-yl]methyl]benzonitrile?
2-[[8-[(3R)-3-aminopiperidin-1-yl]-1,3-dimethyl-2,6-dioxopurin-7-yl]methyl]benzonitrile has a molecular weight of 393.45 g/mol, XLogP of 0.28, 3 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[8-[(3R)-3-aminopiperidin-1-yl]-1,3-dimethyl-2,6-dioxopurin-7-yl]methyl]benzonitrile is sourced from PubChem (CID 6914643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).