8-(3-aminopiperidin-1-yl)-1,4-dimethyl-7-(3-methylbut-2-enyl)-2,6-dioxo-5H-purine-3-carbonitrile

C18H27N7O2 — CID 174467026

IUPAC8-(3-aminopiperidin-1-yl)-1,4-dimethyl-7-(3-methylbut-2-enyl)-2,6-dioxo-5H-purine-3-carbonitrile
SMILESCC(C)=CCN1C(N2CCCC(N)C2)=NC2(C)C1C(=O)N(C)C(=O)N2C#N
InChIInChI=1S/C18H27N7O2/c1-12(2)7-9-24-14-15(26)22(4)17(27)25(11-19)18(14,3)21-16(24)23-8-5-6-13(20)10-23/h7,13-14H,5-6,8-10,20H2,1-4H3
InChIKeyWEBFNWGRKYNLGD-UHFFFAOYSA-N
MW373.46 g/mol
LogP0.51
Rot. Bonds2

About 8-(3-aminopiperidin-1-yl)-1,4-dimethyl-7-(3-methylbut-2-enyl)-2,6-dioxo-5H-purine-3-carbonitrile

8-(3-aminopiperidin-1-yl)-1,4-dimethyl-7-(3-methylbut-2-enyl)-2,6-dioxo-5H-purine-3-carbonitrile (PubChem CID 174467026) has the molecular formula C18H27N7O2 and a molecular weight of 373.46 g/mol. Its IUPAC name is 8-(3-aminopiperidin-1-yl)-1,4-dimethyl-7-(3-methylbut-2-enyl)-2,6-dioxo-5H-purine-3-carbonitrile.

Molecular Properties

Compound Name8-(3-aminopiperidin-1-yl)-1,4-dimethyl-7-(3-methylbut-2-enyl)-2,6-dioxo-5H-purine-3-carbonitrile
PubChem CID174467026
Molecular FormulaC18H27N7O2
Molecular Weight373.46 g/mol
Exact Mass373.22
IUPAC Name8-(3-aminopiperidin-1-yl)-1,4-dimethyl-7-(3-methylbut-2-enyl)-2,6-dioxo-5H-purine-3-carbonitrile
SMILESCC(C)=CCN1C(N2CCCC(N)C2)=NC2(C)C1C(=O)N(C)C(=O)N2C#N
InChIInChI=1S/C18H27N7O2/c1-12(2)7-9-24-14-15(26)22(4)17(27)25(11-19)18(14,3)21-16(24)23-8-5-6-13(20)10-23/h7,13-14H,5-6,8-10,20H2,1-4H3
InChIKeyWEBFNWGRKYNLGD-UHFFFAOYSA-N
XLogP0.51
TPSA109.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.46
LogP ≤ 50.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-(3-aminopiperidin-1-yl)-1,4-dimethyl-7-(3-methylbut-2-enyl)-2,6-dioxo-5H-purine-3-carbonitrile?
The IUPAC name of 8-(3-aminopiperidin-1-yl)-1,4-dimethyl-7-(3-methylbut-2-enyl)-2,6-dioxo-5H-purine-3-carbonitrile (CID 174467026) is 8-(3-aminopiperidin-1-yl)-1,4-dimethyl-7-(3-methylbut-2-enyl)-2,6-dioxo-5H-purine-3-carbonitrile.
What is the SMILES notation for 8-(3-aminopiperidin-1-yl)-1,4-dimethyl-7-(3-methylbut-2-enyl)-2,6-dioxo-5H-purine-3-carbonitrile?
The canonical SMILES for 8-(3-aminopiperidin-1-yl)-1,4-dimethyl-7-(3-methylbut-2-enyl)-2,6-dioxo-5H-purine-3-carbonitrile is CC(C)=CCN1C(N2CCCC(N)C2)=NC2(C)C1C(=O)N(C)C(=O)N2C#N.
What is the InChIKey of 8-(3-aminopiperidin-1-yl)-1,4-dimethyl-7-(3-methylbut-2-enyl)-2,6-dioxo-5H-purine-3-carbonitrile?
The InChIKey is WEBFNWGRKYNLGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N7O2/c1-12(2)7-9-24-14-15(26)22(4)17(27)25(11-19)18(14,3)21-16(24)23-8-5-6-13(20)10-23/h7,13-14H,5-6,8-10,20H2,1-4H3.
What are the key properties of 8-(3-aminopiperidin-1-yl)-1,4-dimethyl-7-(3-methylbut-2-enyl)-2,6-dioxo-5H-purine-3-carbonitrile?
8-(3-aminopiperidin-1-yl)-1,4-dimethyl-7-(3-methylbut-2-enyl)-2,6-dioxo-5H-purine-3-carbonitrile has a molecular weight of 373.46 g/mol, XLogP of 0.51, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(3-aminopiperidin-1-yl)-1,4-dimethyl-7-(3-methylbut-2-enyl)-2,6-dioxo-5H-purine-3-carbonitrile is sourced from PubChem (CID 174467026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).