N,N-diethyl-1-[6-(2-phenoxyethylamino)-9-phenylpurin-2-yl]piperidine-3-carboxamide

C29H35N7O2 — CID 117085292

IUPACN,N-diethyl-1-[6-(2-phenoxyethylamino)-9-phenylpurin-2-yl]piperidine-3-carboxamide
SMILESCCN(CC)C(=O)C1CCCN(c2nc(NCCOc3ccccc3)c3ncn(-c4ccccc4)c3n2)C1
InChIInChI=1S/C29H35N7O2/c1-3-34(4-2)28(37)22-12-11-18-35(20-22)29-32-26(30-17-19-38-24-15-9-6-10-16-24)25-27(33-29)36(21-31-25)23-13-7-5-8-14-23/h5-10,13-16,21-22H,3-4,11-12,17-20H2,1-2H3,(H,30,32,33)
InChIKeyTUIFVITWSYPEFL-UHFFFAOYSA-N
MW513.65 g/mol
LogP4.39
Rot. Bonds10

About N,N-diethyl-1-[6-(2-phenoxyethylamino)-9-phenylpurin-2-yl]piperidine-3-carboxamide

N,N-diethyl-1-[6-(2-phenoxyethylamino)-9-phenylpurin-2-yl]piperidine-3-carboxamide (PubChem CID 117085292) has the molecular formula C29H35N7O2 and a molecular weight of 513.65 g/mol. Its IUPAC name is N,N-diethyl-1-[6-(2-phenoxyethylamino)-9-phenylpurin-2-yl]piperidine-3-carboxamide.

Molecular Properties

Compound NameN,N-diethyl-1-[6-(2-phenoxyethylamino)-9-phenylpurin-2-yl]piperidine-3-carboxamide
PubChem CID117085292
Molecular FormulaC29H35N7O2
Molecular Weight513.65 g/mol
Exact Mass513.29
IUPAC NameN,N-diethyl-1-[6-(2-phenoxyethylamino)-9-phenylpurin-2-yl]piperidine-3-carboxamide
SMILESCCN(CC)C(=O)C1CCCN(c2nc(NCCOc3ccccc3)c3ncn(-c4ccccc4)c3n2)C1
InChIInChI=1S/C29H35N7O2/c1-3-34(4-2)28(37)22-12-11-18-35(20-22)29-32-26(30-17-19-38-24-15-9-6-10-16-24)25-27(33-29)36(21-31-25)23-13-7-5-8-14-23/h5-10,13-16,21-22H,3-4,11-12,17-20H2,1-2H3,(H,30,32,33)
InChIKeyTUIFVITWSYPEFL-UHFFFAOYSA-N
XLogP4.39
TPSA88.41 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.65
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

1-(6-anilino-9-phenylpurin-2-yl)-N,N-diethylpiperidine-3-carboxamide
CID 117081648
N,N-diethyl-1-[9-phenyl-6-(3,4,5-trimethoxyanilino)purin-2-yl]piperidine-3-carboxamide
CID 117082399
[1-[6-(2-phenoxyethylamino)-9-phenylpurin-2-yl]pyrrolidin-2-yl]methanol
CID 117085845
1-[6-(benzylamino)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-2-yl]-N,N-diethylpiperidine-3-carboxamide
CID 117082323
N-(2-phenoxyethyl)-9-phenyl-2-(4-pyridin-2-ylpiperazin-1-yl)purin-6-amine
CID 117084685
N,N-diethyl-1-[6-(2-hydroxyethylamino)-9-[2-(2-oxopyrrolidin-1-yl)ethyl]purin-2-yl]piperidine-3-carboxamide
CID 117082572
N,N-diethyl-1-[6-(4-morpholin-4-ylanilino)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-2-yl]piperidine-3-carboxamide
CID 117083961
(3S)-1-(5,7-diphenylpyrrolo[2,3-d]pyrimidin-4-yl)-N,N-diethylpiperidine-3-carboxamide
CID 41111633
1-[4-[(1-benzylpiperidin-4-yl)amino]-5-methylpyrimidin-2-yl]-N,N-diethylpiperidine-3-carboxamide
CID 117090657
1-[6-[2-[di(propan-2-yl)amino]ethylamino]-7H-purin-2-yl]-N,N-diethylpiperidine-3-carboxamide
CID 117079756
2-N-(1-methylbenzimidazol-2-yl)-6-N-(2-phenoxyethyl)-9-phenylpurine-2,6-diamine
CID 117085459
2-(6-morpholin-4-yl-3-pyridinyl)-N-(2-phenoxyethyl)-9-phenylpurin-6-amine
CID 117082236

Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-1-[6-(2-phenoxyethylamino)-9-phenylpurin-2-yl]piperidine-3-carboxamide?
The IUPAC name of N,N-diethyl-1-[6-(2-phenoxyethylamino)-9-phenylpurin-2-yl]piperidine-3-carboxamide (CID 117085292) is N,N-diethyl-1-[6-(2-phenoxyethylamino)-9-phenylpurin-2-yl]piperidine-3-carboxamide.
What is the SMILES notation for N,N-diethyl-1-[6-(2-phenoxyethylamino)-9-phenylpurin-2-yl]piperidine-3-carboxamide?
The canonical SMILES for N,N-diethyl-1-[6-(2-phenoxyethylamino)-9-phenylpurin-2-yl]piperidine-3-carboxamide is CCN(CC)C(=O)C1CCCN(c2nc(NCCOc3ccccc3)c3ncn(-c4ccccc4)c3n2)C1.
What is the InChIKey of N,N-diethyl-1-[6-(2-phenoxyethylamino)-9-phenylpurin-2-yl]piperidine-3-carboxamide?
The InChIKey is TUIFVITWSYPEFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N7O2/c1-3-34(4-2)28(37)22-12-11-18-35(20-22)29-32-26(30-17-19-38-24-15-9-6-10-16-24)25-27(33-29)36(21-31-25)23-13-7-5-8-14-23/h5-10,13-16,21-22H,3-4,11-12,17-20H2,1-2H3,(H,30,32,33).
What are the key properties of N,N-diethyl-1-[6-(2-phenoxyethylamino)-9-phenylpurin-2-yl]piperidine-3-carboxamide?
N,N-diethyl-1-[6-(2-phenoxyethylamino)-9-phenylpurin-2-yl]piperidine-3-carboxamide has a molecular weight of 513.65 g/mol, XLogP of 4.39, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-1-[6-(2-phenoxyethylamino)-9-phenylpurin-2-yl]piperidine-3-carboxamide is sourced from PubChem (CID 117085292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).