N,N-diethyl-1-[9-phenyl-6-(3,4,5-trimethoxyanilino)purin-2-yl]piperidine-3-carboxamide

C30H37N7O4 — CID 117082399

IUPACN,N-diethyl-1-[9-phenyl-6-(3,4,5-trimethoxyanilino)purin-2-yl]piperidine-3-carboxamide
SMILESCCN(CC)C(=O)C1CCCN(c2nc(Nc3cc(OC)c(OC)c(OC)c3)c3ncn(-c4ccccc4)c3n2)C1
InChIInChI=1S/C30H37N7O4/c1-6-35(7-2)29(38)20-12-11-15-36(18-20)30-33-27(32-21-16-23(39-3)26(41-5)24(17-21)40-4)25-28(34-30)37(19-31-25)22-13-9-8-10-14-22/h8-10,13-14,16-17,19-20H,6-7,11-12,15,18H2,1-5H3,(H,32,33,34)
InChIKeyHYUNSHHBTOSDIL-UHFFFAOYSA-N
MW559.67 g/mol
LogP4.67
Rot. Bonds10

About N,N-diethyl-1-[9-phenyl-6-(3,4,5-trimethoxyanilino)purin-2-yl]piperidine-3-carboxamide

N,N-diethyl-1-[9-phenyl-6-(3,4,5-trimethoxyanilino)purin-2-yl]piperidine-3-carboxamide (PubChem CID 117082399) has the molecular formula C30H37N7O4 and a molecular weight of 559.67 g/mol. Its IUPAC name is N,N-diethyl-1-[9-phenyl-6-(3,4,5-trimethoxyanilino)purin-2-yl]piperidine-3-carboxamide.

Molecular Properties

Compound NameN,N-diethyl-1-[9-phenyl-6-(3,4,5-trimethoxyanilino)purin-2-yl]piperidine-3-carboxamide
PubChem CID117082399
Molecular FormulaC30H37N7O4
Molecular Weight559.67 g/mol
Exact Mass559.29
IUPAC NameN,N-diethyl-1-[9-phenyl-6-(3,4,5-trimethoxyanilino)purin-2-yl]piperidine-3-carboxamide
SMILESCCN(CC)C(=O)C1CCCN(c2nc(Nc3cc(OC)c(OC)c(OC)c3)c3ncn(-c4ccccc4)c3n2)C1
InChIInChI=1S/C30H37N7O4/c1-6-35(7-2)29(38)20-12-11-15-36(18-20)30-33-27(32-21-16-23(39-3)26(41-5)24(17-21)40-4)25-28(34-30)37(19-31-25)22-13-9-8-10-14-22/h8-10,13-14,16-17,19-20H,6-7,11-12,15,18H2,1-5H3,(H,32,33,34)
InChIKeyHYUNSHHBTOSDIL-UHFFFAOYSA-N
XLogP4.67
TPSA106.87 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.67
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Related Compounds

1-(6-anilino-9-phenylpurin-2-yl)-N,N-diethylpiperidine-3-carboxamide
CID 117081648
N,N-diethyl-1-[6-(2-phenoxyethylamino)-9-phenylpurin-2-yl]piperidine-3-carboxamide
CID 117085292
2-[3-(diethylcarbamoyl)piperidin-1-yl]-N-(3,4,5-trimethoxyphenyl)pyridine-4-carboxamide
CID 117093679
[1-[9-thiophen-3-yl-6-(3,4,5-trimethoxyanilino)purin-2-yl]pyrrolidin-2-yl]methanol
CID 117085577
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
6-N-(4-morpholin-4-ylphenyl)-9-phenyl-2-N-(3,4,5-trimethoxyphenyl)purine-2,6-diamine
CID 117092236
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)-N,N-diethyl-1-(6-methoxypyrimidin-4-yl)piperidine-3-carboxamide
CID 95125854
(3S)-1-(5,7-diphenylpyrrolo[2,3-d]pyrimidin-4-yl)-N,N-diethylpiperidine-3-carboxamide
CID 41111633
9-phenyl-2-N-quinolin-6-yl-6-N-(3,4,5-trimethoxyphenyl)purine-2,6-diamine
CID 117080400

Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-1-[9-phenyl-6-(3,4,5-trimethoxyanilino)purin-2-yl]piperidine-3-carboxamide?
The IUPAC name of N,N-diethyl-1-[9-phenyl-6-(3,4,5-trimethoxyanilino)purin-2-yl]piperidine-3-carboxamide (CID 117082399) is N,N-diethyl-1-[9-phenyl-6-(3,4,5-trimethoxyanilino)purin-2-yl]piperidine-3-carboxamide.
What is the SMILES notation for N,N-diethyl-1-[9-phenyl-6-(3,4,5-trimethoxyanilino)purin-2-yl]piperidine-3-carboxamide?
The canonical SMILES for N,N-diethyl-1-[9-phenyl-6-(3,4,5-trimethoxyanilino)purin-2-yl]piperidine-3-carboxamide is CCN(CC)C(=O)C1CCCN(c2nc(Nc3cc(OC)c(OC)c(OC)c3)c3ncn(-c4ccccc4)c3n2)C1.
What is the InChIKey of N,N-diethyl-1-[9-phenyl-6-(3,4,5-trimethoxyanilino)purin-2-yl]piperidine-3-carboxamide?
The InChIKey is HYUNSHHBTOSDIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37N7O4/c1-6-35(7-2)29(38)20-12-11-15-36(18-20)30-33-27(32-21-16-23(39-3)26(41-5)24(17-21)40-4)25-28(34-30)37(19-31-25)22-13-9-8-10-14-22/h8-10,13-14,16-17,19-20H,6-7,11-12,15,18H2,1-5H3,(H,32,33,34).
What are the key properties of N,N-diethyl-1-[9-phenyl-6-(3,4,5-trimethoxyanilino)purin-2-yl]piperidine-3-carboxamide?
N,N-diethyl-1-[9-phenyl-6-(3,4,5-trimethoxyanilino)purin-2-yl]piperidine-3-carboxamide has a molecular weight of 559.67 g/mol, XLogP of 4.67, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-1-[9-phenyl-6-(3,4,5-trimethoxyanilino)purin-2-yl]piperidine-3-carboxamide is sourced from PubChem (CID 117082399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).