1-(6-anilino-9-phenylpurin-2-yl)-N,N-diethylpiperidine-3-carboxamide

C27H31N7O — CID 117081648

IUPAC1-(6-anilino-9-phenylpurin-2-yl)-N,N-diethylpiperidine-3-carboxamide
SMILESCCN(CC)C(=O)C1CCCN(c2nc(Nc3ccccc3)c3ncn(-c4ccccc4)c3n2)C1
InChIInChI=1S/C27H31N7O/c1-3-32(4-2)26(35)20-12-11-17-33(18-20)27-30-24(29-21-13-7-5-8-14-21)23-25(31-27)34(19-28-23)22-15-9-6-10-16-22/h5-10,13-16,19-20H,3-4,11-12,17-18H2,1-2H3,(H,29,30,31)
InChIKeyHAFBCZVMKQNHSK-UHFFFAOYSA-N
MW469.59 g/mol
LogP4.64
Rot. Bonds7

About 1-(6-anilino-9-phenylpurin-2-yl)-N,N-diethylpiperidine-3-carboxamide

1-(6-anilino-9-phenylpurin-2-yl)-N,N-diethylpiperidine-3-carboxamide (PubChem CID 117081648) has the molecular formula C27H31N7O and a molecular weight of 469.59 g/mol. Its IUPAC name is 1-(6-anilino-9-phenylpurin-2-yl)-N,N-diethylpiperidine-3-carboxamide.

Molecular Properties

Compound Name1-(6-anilino-9-phenylpurin-2-yl)-N,N-diethylpiperidine-3-carboxamide
PubChem CID117081648
Molecular FormulaC27H31N7O
Molecular Weight469.59 g/mol
Exact Mass469.26
IUPAC Name1-(6-anilino-9-phenylpurin-2-yl)-N,N-diethylpiperidine-3-carboxamide
SMILESCCN(CC)C(=O)C1CCCN(c2nc(Nc3ccccc3)c3ncn(-c4ccccc4)c3n2)C1
InChIInChI=1S/C27H31N7O/c1-3-32(4-2)26(35)20-12-11-17-33(18-20)27-30-24(29-21-13-7-5-8-14-21)23-25(31-27)34(19-28-23)22-15-9-6-10-16-22/h5-10,13-16,19-20H,3-4,11-12,17-18H2,1-2H3,(H,29,30,31)
InChIKeyHAFBCZVMKQNHSK-UHFFFAOYSA-N
XLogP4.64
TPSA79.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.59
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N,N-diethyl-1-[9-phenyl-6-(3,4,5-trimethoxyanilino)purin-2-yl]piperidine-3-carboxamide
CID 117082399
N,N-diethyl-1-[6-(2-phenoxyethylamino)-9-phenylpurin-2-yl]piperidine-3-carboxamide
CID 117085292
N,N-diethyl-1-[6-(4-morpholin-4-ylanilino)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-2-yl]piperidine-3-carboxamide
CID 117083961
1-[6-(benzylamino)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-2-yl]-N,N-diethylpiperidine-3-carboxamide
CID 117082323
N,N-diethyl-1-[6-(2-hydroxyethylamino)-9-[2-(2-oxopyrrolidin-1-yl)ethyl]purin-2-yl]piperidine-3-carboxamide
CID 117082572
2-[3-(dimethylamino)pyrrolidin-1-yl]-N-[3-(4-methylpiperazin-1-yl)phenyl]-9-phenylpurin-6-amine
CID 25024958
(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
(3R)-N,N-diethyl-1-(2-nitrophenyl)piperidine-3-carboxamide
CID 7123107
1-[6-[2-[di(propan-2-yl)amino]ethylamino]-7H-purin-2-yl]-N,N-diethylpiperidine-3-carboxamide
CID 117079756
4-(6-anilino-9-phenylpurin-2-yl)-N-cyclopropylbenzamide
CID 117083781
N-benzyl-6-[3-(diethylcarbamoyl)piperidin-1-yl]pyridine-2-carboxamide
CID 117094335

Frequently Asked Questions

What is the IUPAC name of 1-(6-anilino-9-phenylpurin-2-yl)-N,N-diethylpiperidine-3-carboxamide?
The IUPAC name of 1-(6-anilino-9-phenylpurin-2-yl)-N,N-diethylpiperidine-3-carboxamide (CID 117081648) is 1-(6-anilino-9-phenylpurin-2-yl)-N,N-diethylpiperidine-3-carboxamide.
What is the SMILES notation for 1-(6-anilino-9-phenylpurin-2-yl)-N,N-diethylpiperidine-3-carboxamide?
The canonical SMILES for 1-(6-anilino-9-phenylpurin-2-yl)-N,N-diethylpiperidine-3-carboxamide is CCN(CC)C(=O)C1CCCN(c2nc(Nc3ccccc3)c3ncn(-c4ccccc4)c3n2)C1.
What is the InChIKey of 1-(6-anilino-9-phenylpurin-2-yl)-N,N-diethylpiperidine-3-carboxamide?
The InChIKey is HAFBCZVMKQNHSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N7O/c1-3-32(4-2)26(35)20-12-11-17-33(18-20)27-30-24(29-21-13-7-5-8-14-21)23-25(31-27)34(19-28-23)22-15-9-6-10-16-22/h5-10,13-16,19-20H,3-4,11-12,17-18H2,1-2H3,(H,29,30,31).
What are the key properties of 1-(6-anilino-9-phenylpurin-2-yl)-N,N-diethylpiperidine-3-carboxamide?
1-(6-anilino-9-phenylpurin-2-yl)-N,N-diethylpiperidine-3-carboxamide has a molecular weight of 469.59 g/mol, XLogP of 4.64, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-anilino-9-phenylpurin-2-yl)-N,N-diethylpiperidine-3-carboxamide is sourced from PubChem (CID 117081648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).