8-(3-aminopiperidin-1-yl)-7-benzyl-1-(quinazolin-4-ylmethyl)purin-6-one

C26H26N8O — CID 68859550

IUPAC8-(3-aminopiperidin-1-yl)-7-benzyl-1-(quinazolin-4-ylmethyl)purin-6-one
SMILESNC1CCCN(c2nc3ncn(Cc4ncnc5ccccc45)c(=O)c3n2Cc2ccccc2)C1
InChIInChI=1S/C26H26N8O/c27-19-9-6-12-32(14-19)26-31-24-23(34(26)13-18-7-2-1-3-8-18)25(35)33(17-30-24)15-22-20-10-4-5-11-21(20)28-16-29-22/h1-5,7-8,10-11,16-17,19H,6,9,12-15,27H2
InChIKeySRGFGVSVZBINKL-UHFFFAOYSA-N
MW466.55 g/mol
LogP2.56
Rot. Bonds5

About 8-(3-aminopiperidin-1-yl)-7-benzyl-1-(quinazolin-4-ylmethyl)purin-6-one

8-(3-aminopiperidin-1-yl)-7-benzyl-1-(quinazolin-4-ylmethyl)purin-6-one (PubChem CID 68859550) has the molecular formula C26H26N8O and a molecular weight of 466.55 g/mol. Its IUPAC name is 8-(3-aminopiperidin-1-yl)-7-benzyl-1-(quinazolin-4-ylmethyl)purin-6-one.

Molecular Properties

Compound Name8-(3-aminopiperidin-1-yl)-7-benzyl-1-(quinazolin-4-ylmethyl)purin-6-one
PubChem CID68859550
Molecular FormulaC26H26N8O
Molecular Weight466.55 g/mol
Exact Mass466.22
IUPAC Name8-(3-aminopiperidin-1-yl)-7-benzyl-1-(quinazolin-4-ylmethyl)purin-6-one
SMILESNC1CCCN(c2nc3ncn(Cc4ncnc5ccccc45)c(=O)c3n2Cc2ccccc2)C1
InChIInChI=1S/C26H26N8O/c27-19-9-6-12-32(14-19)26-31-24-23(34(26)13-18-7-2-1-3-8-18)25(35)33(17-30-24)15-22-20-10-4-5-11-21(20)28-16-29-22/h1-5,7-8,10-11,16-17,19H,6,9,12-15,27H2
InChIKeySRGFGVSVZBINKL-UHFFFAOYSA-N
XLogP2.56
TPSA107.75 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.55
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

2-[2-[2-[8-(3-aminopiperidin-1-yl)-7-benzyl-6-oxopurin-1-yl]acetyl]phenoxy]acetamide
CID 68861428
8-(3-aminopiperidin-1-yl)-7-benzyl-1-methyl-2-methylsulfanylpurin-6-one;hydrochloride
CID 68858797
2-[(3S)-3-aminopiperidin-1-yl]-3-benzyl-5,6-dimethylimidazo[4,5-d]pyridazine-4,7-dione;dihydrochloride
CID 11339674
8-(3-aminopiperidin-1-yl)-7-benzyl-2-(2-phenylethyl)-1-(pyridin-4-ylmethyl)purin-6-one
CID 68862132
6-(3-aminopiperidin-1-yl)-5-benzyl-3-(isoquinolin-1-ylmethyl)-7-(morpholine-4-carbonyl)pyrrolo[3,2-d]pyrimidin-4-one
CID 68966872
8-(3-aminopiperidin-1-yl)-7-benzyl-3-methyl-1-[(4-methylquinazolin-2-yl)methyl]purine-2,6-dione
CID 67155598
8-(3-aminopiperidin-1-yl)-7-benzyl-2-benzylsulfanyl-1H-purin-6-one
CID 135507265
6-(3-aminopiperidin-1-yl)-5-benzyl-4-oxo-3-(quinazolin-2-ylmethyl)pyrrolo[3,2-d]pyrimidine-7-carbonitrile
CID 68962139
8-(3-aminopiperidin-1-yl)-7-benzyl-1-methyl-2-(2-phenoxyethylamino)purin-6-one
CID 68859347
8-(3-aminopiperidin-1-yl)-7-benzyl-1-(4-methylpentyl)-2-(2-phenylethyl)purin-6-one
CID 68860579
8-(3-aminopiperidin-1-yl)-7-benzyl-2-hex-5-enyl-1-methylpurin-6-one
CID 68859461
8-(3-aminopiperidin-1-yl)-7-benzyl-2-(benzylamino)-1-pentylpurin-6-one
CID 68861440

Frequently Asked Questions

What is the IUPAC name of 8-(3-aminopiperidin-1-yl)-7-benzyl-1-(quinazolin-4-ylmethyl)purin-6-one?
The IUPAC name of 8-(3-aminopiperidin-1-yl)-7-benzyl-1-(quinazolin-4-ylmethyl)purin-6-one (CID 68859550) is 8-(3-aminopiperidin-1-yl)-7-benzyl-1-(quinazolin-4-ylmethyl)purin-6-one.
What is the SMILES notation for 8-(3-aminopiperidin-1-yl)-7-benzyl-1-(quinazolin-4-ylmethyl)purin-6-one?
The canonical SMILES for 8-(3-aminopiperidin-1-yl)-7-benzyl-1-(quinazolin-4-ylmethyl)purin-6-one is NC1CCCN(c2nc3ncn(Cc4ncnc5ccccc45)c(=O)c3n2Cc2ccccc2)C1.
What is the InChIKey of 8-(3-aminopiperidin-1-yl)-7-benzyl-1-(quinazolin-4-ylmethyl)purin-6-one?
The InChIKey is SRGFGVSVZBINKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N8O/c27-19-9-6-12-32(14-19)26-31-24-23(34(26)13-18-7-2-1-3-8-18)25(35)33(17-30-24)15-22-20-10-4-5-11-21(20)28-16-29-22/h1-5,7-8,10-11,16-17,19H,6,9,12-15,27H2.
What are the key properties of 8-(3-aminopiperidin-1-yl)-7-benzyl-1-(quinazolin-4-ylmethyl)purin-6-one?
8-(3-aminopiperidin-1-yl)-7-benzyl-1-(quinazolin-4-ylmethyl)purin-6-one has a molecular weight of 466.55 g/mol, XLogP of 2.56, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(3-aminopiperidin-1-yl)-7-benzyl-1-(quinazolin-4-ylmethyl)purin-6-one is sourced from PubChem (CID 68859550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).