8-(3-aminopiperidin-1-yl)-2-(benzylamino)-1-methyl-7-[(3-methylphenyl)methyl]purin-6-one

C26H31N7O — CID 68858843

IUPAC8-(3-aminopiperidin-1-yl)-2-(benzylamino)-1-methyl-7-[(3-methylphenyl)methyl]purin-6-one
SMILESCc1cccc(Cn2c(N3CCCC(N)C3)nc3nc(NCc4ccccc4)n(C)c(=O)c32)c1
InChIInChI=1S/C26H31N7O/c1-18-8-6-11-20(14-18)16-33-22-23(30-26(33)32-13-7-12-21(27)17-32)29-25(31(2)24(22)34)28-15-19-9-4-3-5-10-19/h3-6,8-11,14,21H,7,12-13,15-17,27H2,1-2H3,(H,28,29)
InChIKeyHOKXUPLBAFQSAQ-UHFFFAOYSA-N
MW457.58 g/mol
LogP3.03
Rot. Bonds6

About 8-(3-aminopiperidin-1-yl)-2-(benzylamino)-1-methyl-7-[(3-methylphenyl)methyl]purin-6-one

8-(3-aminopiperidin-1-yl)-2-(benzylamino)-1-methyl-7-[(3-methylphenyl)methyl]purin-6-one (PubChem CID 68858843) has the molecular formula C26H31N7O and a molecular weight of 457.58 g/mol. Its IUPAC name is 8-(3-aminopiperidin-1-yl)-2-(benzylamino)-1-methyl-7-[(3-methylphenyl)methyl]purin-6-one.

Molecular Properties

Compound Name8-(3-aminopiperidin-1-yl)-2-(benzylamino)-1-methyl-7-[(3-methylphenyl)methyl]purin-6-one
PubChem CID68858843
Molecular FormulaC26H31N7O
Molecular Weight457.58 g/mol
Exact Mass457.26
IUPAC Name8-(3-aminopiperidin-1-yl)-2-(benzylamino)-1-methyl-7-[(3-methylphenyl)methyl]purin-6-one
SMILESCc1cccc(Cn2c(N3CCCC(N)C3)nc3nc(NCc4ccccc4)n(C)c(=O)c32)c1
InChIInChI=1S/C26H31N7O/c1-18-8-6-11-20(14-18)16-33-22-23(30-26(33)32-13-7-12-21(27)17-32)29-25(31(2)24(22)34)28-15-19-9-4-3-5-10-19/h3-6,8-11,14,21H,7,12-13,15-17,27H2,1-2H3,(H,28,29)
InChIKeyHOKXUPLBAFQSAQ-UHFFFAOYSA-N
XLogP3.03
TPSA94.00 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.58
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

8-(3-aminopiperidin-1-yl)-7-benzyl-2-(benzylamino)-1-pentylpurin-6-one
CID 68861440
3-[[8-(3-aminopiperidin-1-yl)-7-benzyl-1-methyl-6-oxopurin-2-yl]amino]propanenitrile
CID 68860855
8-(3-aminopiperidin-1-yl)-7-benzyl-1-methyl-2-(2-phenoxyethylamino)purin-6-one
CID 68859347
8-(3-aminopiperidin-1-yl)-7-benzyl-2-(benzylamino)-1-[2-(4-methoxyphenyl)-2-oxoethyl]purin-6-one
CID 68858503
8-(3-aminopiperidin-1-yl)-7-benzyl-1-methyl-2-methylsulfanylpurin-6-one;hydrochloride
CID 68858797
8-(3-aminopiperidin-1-yl)-7-benzyl-2-hex-5-enyl-1-methylpurin-6-one
CID 68859461
8-(3-aminopiperidin-1-yl)-7-benzyl-1-methyl-6-oxopurine-2-carbonitrile;2,2,2-trifluoroacetic acid
CID 68861286
8-[(3R)-3-aminopiperidin-1-yl]-7-[(2-chlorophenyl)methyl]-1,2-dimethylpurin-6-one
CID 142960613
8-(4-aminoazepan-1-yl)-7-benzyl-1-methyl-2-(2-phenylethyl)purin-6-one
CID 68859699
7-[(3R)-3-aminopiperidin-1-yl]-3-methyl-1-[(3-methylphenyl)methyl]imidazo[4,5-b]pyridin-2-one
CID 71000813
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-1-(4-methylpentyl)-2-(2-phenylethyl)purin-6-one
CID 68860579

Frequently Asked Questions

What is the IUPAC name of 8-(3-aminopiperidin-1-yl)-2-(benzylamino)-1-methyl-7-[(3-methylphenyl)methyl]purin-6-one?
The IUPAC name of 8-(3-aminopiperidin-1-yl)-2-(benzylamino)-1-methyl-7-[(3-methylphenyl)methyl]purin-6-one (CID 68858843) is 8-(3-aminopiperidin-1-yl)-2-(benzylamino)-1-methyl-7-[(3-methylphenyl)methyl]purin-6-one.
What is the SMILES notation for 8-(3-aminopiperidin-1-yl)-2-(benzylamino)-1-methyl-7-[(3-methylphenyl)methyl]purin-6-one?
The canonical SMILES for 8-(3-aminopiperidin-1-yl)-2-(benzylamino)-1-methyl-7-[(3-methylphenyl)methyl]purin-6-one is Cc1cccc(Cn2c(N3CCCC(N)C3)nc3nc(NCc4ccccc4)n(C)c(=O)c32)c1.
What is the InChIKey of 8-(3-aminopiperidin-1-yl)-2-(benzylamino)-1-methyl-7-[(3-methylphenyl)methyl]purin-6-one?
The InChIKey is HOKXUPLBAFQSAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N7O/c1-18-8-6-11-20(14-18)16-33-22-23(30-26(33)32-13-7-12-21(27)17-32)29-25(31(2)24(22)34)28-15-19-9-4-3-5-10-19/h3-6,8-11,14,21H,7,12-13,15-17,27H2,1-2H3,(H,28,29).
What are the key properties of 8-(3-aminopiperidin-1-yl)-2-(benzylamino)-1-methyl-7-[(3-methylphenyl)methyl]purin-6-one?
8-(3-aminopiperidin-1-yl)-2-(benzylamino)-1-methyl-7-[(3-methylphenyl)methyl]purin-6-one has a molecular weight of 457.58 g/mol, XLogP of 3.03, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(3-aminopiperidin-1-yl)-2-(benzylamino)-1-methyl-7-[(3-methylphenyl)methyl]purin-6-one is sourced from PubChem (CID 68858843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).