1-[4-(2-anilino-6-oxo-1H-purin-9-yl)butyl]-4-phenylpiperidine-4-carbonitrile

C27H29N7O — CID 135424528

IUPAC1-[4-(2-anilino-6-oxo-1H-purin-9-yl)butyl]-4-phenylpiperidine-4-carbonitrile
SMILESN#CC1(c2ccccc2)CCN(CCCCn2cnc3c(=O)[nH]c(Nc4ccccc4)nc32)CC1
InChIInChI=1S/C27H29N7O/c28-19-27(21-9-3-1-4-10-21)13-17-33(18-14-27)15-7-8-16-34-20-29-23-24(34)31-26(32-25(23)35)30-22-11-5-2-6-12-22/h1-6,9-12,20H,7-8,13-18H2,(H2,30,31,32,35)
InChIKeyDJSGKGHDUOHEJB-UHFFFAOYSA-N
MW467.58 g/mol
LogP4.20
Rot. Bonds8

About 1-[4-(2-anilino-6-oxo-1H-purin-9-yl)butyl]-4-phenylpiperidine-4-carbonitrile

1-[4-(2-anilino-6-oxo-1H-purin-9-yl)butyl]-4-phenylpiperidine-4-carbonitrile (PubChem CID 135424528) has the molecular formula C27H29N7O and a molecular weight of 467.58 g/mol. Its IUPAC name is 1-[4-(2-anilino-6-oxo-1H-purin-9-yl)butyl]-4-phenylpiperidine-4-carbonitrile.

Molecular Properties

Compound Name1-[4-(2-anilino-6-oxo-1H-purin-9-yl)butyl]-4-phenylpiperidine-4-carbonitrile
PubChem CID135424528
Molecular FormulaC27H29N7O
Molecular Weight467.58 g/mol
Exact Mass467.24
IUPAC Name1-[4-(2-anilino-6-oxo-1H-purin-9-yl)butyl]-4-phenylpiperidine-4-carbonitrile
SMILESN#CC1(c2ccccc2)CCN(CCCCn2cnc3c(=O)[nH]c(Nc4ccccc4)nc32)CC1
InChIInChI=1S/C27H29N7O/c28-19-27(21-9-3-1-4-10-21)13-17-33(18-14-27)15-7-8-16-34-20-29-23-24(34)31-26(32-25(23)35)30-22-11-5-2-6-12-22/h1-6,9-12,20H,7-8,13-18H2,(H2,30,31,32,35)
InChIKeyDJSGKGHDUOHEJB-UHFFFAOYSA-N
XLogP4.20
TPSA102.63 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.58
LogP ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 1-[4-(2-anilino-6-oxo-1H-purin-9-yl)butyl]-4-phenylpiperidine-4-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

HC-030031
CID 1150897
Tcs 5861528
CID 2873523
3H-Imidazole-4-carboxylic acid, 3-methyl-5-[(pyridin-4-ylmethyl)amino]-, (4-tert-butylphenyl)amide
CID 6425419
1-benzyl-3-phenyl-7H-purine-2,6-dione
CID 2823055
1-benzyl-3-(2-methylphenyl)-3,7-dihydro-1H-purine-2,6-dione
CID 2823068
2-(1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydro-7H-purin-7-yl)-N-(1-phenylethyl)acetamide
CID 3126541
Dimabefylline
CID 71646
2-anilino-9-[4-(3,5-dimethylpiperazin-1-yl)butyl]-1H-purin-6-one
CID 135445239
2-anilino-9-[4-(1-piperidyl)butyl]-1H-purin-6-one
CID 135476564
2-anilino-9-[4-[4-(1-piperidyl)-1-piperidyl]butyl]-1H-purin-6-one
CID 135476603
2-anilino-9-[4-(dimethylamino)butyl]-1H-purin-6-one
CID 135489188
2-anilino-9-[4-[ethyl(methyl)amino]butyl]-1H-purin-6-one
CID 135497108

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-anilino-6-oxo-1H-purin-9-yl)butyl]-4-phenylpiperidine-4-carbonitrile?
The IUPAC name of 1-[4-(2-anilino-6-oxo-1H-purin-9-yl)butyl]-4-phenylpiperidine-4-carbonitrile (CID 135424528) is 1-[4-(2-anilino-6-oxo-1H-purin-9-yl)butyl]-4-phenylpiperidine-4-carbonitrile.
What is the SMILES notation for 1-[4-(2-anilino-6-oxo-1H-purin-9-yl)butyl]-4-phenylpiperidine-4-carbonitrile?
The canonical SMILES for 1-[4-(2-anilino-6-oxo-1H-purin-9-yl)butyl]-4-phenylpiperidine-4-carbonitrile is N#CC1(c2ccccc2)CCN(CCCCn2cnc3c(=O)[nH]c(Nc4ccccc4)nc32)CC1.
What is the InChIKey of 1-[4-(2-anilino-6-oxo-1H-purin-9-yl)butyl]-4-phenylpiperidine-4-carbonitrile?
The InChIKey is DJSGKGHDUOHEJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N7O/c28-19-27(21-9-3-1-4-10-21)13-17-33(18-14-27)15-7-8-16-34-20-29-23-24(34)31-26(32-25(23)35)30-22-11-5-2-6-12-22/h1-6,9-12,20H,7-8,13-18H2,(H2,30,31,32,35).
What are the key properties of 1-[4-(2-anilino-6-oxo-1H-purin-9-yl)butyl]-4-phenylpiperidine-4-carbonitrile?
1-[4-(2-anilino-6-oxo-1H-purin-9-yl)butyl]-4-phenylpiperidine-4-carbonitrile has a molecular weight of 467.58 g/mol, XLogP of 4.20, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-anilino-6-oxo-1H-purin-9-yl)butyl]-4-phenylpiperidine-4-carbonitrile is sourced from PubChem (CID 135424528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).