N,N-diethyl-1-[6-(4-morpholin-4-ylanilino)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-2-yl]piperidine-3-carboxamide

C33H39F3N8O2 — CID 117083961

IUPACN,N-diethyl-1-[6-(4-morpholin-4-ylanilino)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-2-yl]piperidine-3-carboxamide
SMILESCCN(CC)C(=O)C1CCCN(c2nc(Nc3ccc(N4CCOCC4)cc3)c3ncn(Cc4ccc(C(F)(F)F)cc4)c3n2)C1
InChIInChI=1S/C33H39F3N8O2/c1-3-41(4-2)31(45)24-6-5-15-43(21-24)32-39-29(38-26-11-13-27(14-12-26)42-16-18-46-19-17-42)28-30(40-32)44(22-37-28)20-23-7-9-25(10-8-23)33(34,35)36/h7-14,22,24H,3-6,15-21H2,1-2H3,(H,38,39,40)
InChIKeyOFWYTTPPXSJDPN-UHFFFAOYSA-N
MW636.72 g/mol
LogP5.56
Rot. Bonds9

About N,N-diethyl-1-[6-(4-morpholin-4-ylanilino)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-2-yl]piperidine-3-carboxamide

N,N-diethyl-1-[6-(4-morpholin-4-ylanilino)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-2-yl]piperidine-3-carboxamide (PubChem CID 117083961) has the molecular formula C33H39F3N8O2 and a molecular weight of 636.72 g/mol. Its IUPAC name is N,N-diethyl-1-[6-(4-morpholin-4-ylanilino)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-2-yl]piperidine-3-carboxamide.

Molecular Properties

Compound NameN,N-diethyl-1-[6-(4-morpholin-4-ylanilino)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-2-yl]piperidine-3-carboxamide
PubChem CID117083961
Molecular FormulaC33H39F3N8O2
Molecular Weight636.72 g/mol
Exact Mass636.31
IUPAC NameN,N-diethyl-1-[6-(4-morpholin-4-ylanilino)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-2-yl]piperidine-3-carboxamide
SMILESCCN(CC)C(=O)C1CCCN(c2nc(Nc3ccc(N4CCOCC4)cc3)c3ncn(Cc4ccc(C(F)(F)F)cc4)c3n2)C1
InChIInChI=1S/C33H39F3N8O2/c1-3-41(4-2)31(45)24-6-5-15-43(21-24)32-39-29(38-26-11-13-27(14-12-26)42-16-18-46-19-17-42)28-30(40-32)44(22-37-28)20-23-7-9-25(10-8-23)33(34,35)36/h7-14,22,24H,3-6,15-21H2,1-2H3,(H,38,39,40)
InChIKeyOFWYTTPPXSJDPN-UHFFFAOYSA-N
XLogP5.56
TPSA91.65 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.72
LogP ≤ 55.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

1-[6-(benzylamino)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-2-yl]-N,N-diethylpiperidine-3-carboxamide
CID 117082323
N-[4-[[2-morpholin-4-yl-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-yl]amino]phenyl]acetamide
CID 117086112
N-[4-[[2-(4-morpholin-4-ylanilino)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-yl]amino]phenyl]acetamide
CID 117080718
6-N-(4-morpholin-4-ylphenyl)-2-N-[4-(trifluoromethyl)phenyl]-9-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-diamine
CID 117079961
2-morpholin-4-yl-N-phenyl-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine
CID 117084514
1-(6-anilino-9-phenylpurin-2-yl)-N,N-diethylpiperidine-3-carboxamide
CID 117081648
2-morpholin-4-yl-N-(4-phenoxyphenyl)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine
CID 117086323
N-cyclopropyl-2-morpholin-4-yl-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine
CID 117079689
N-(4-morpholin-4-ylphenyl)-9-[[4-(trifluoromethyl)phenyl]methyl]-2-(1,3,5-trimethylpyrazol-4-yl)purin-6-amine
CID 117080531
6-N-(4-morpholin-4-ylphenyl)-2-N-(pyridin-3-ylmethyl)-9-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-diamine
CID 117090870
N-[4-[[2-(6-morpholin-4-yl-3-pyridinyl)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-yl]amino]phenyl]acetamide
CID 117080177
N,N-diethyl-1-[9-phenyl-6-(3,4,5-trimethoxyanilino)purin-2-yl]piperidine-3-carboxamide
CID 117082399

Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-1-[6-(4-morpholin-4-ylanilino)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-2-yl]piperidine-3-carboxamide?
The IUPAC name of N,N-diethyl-1-[6-(4-morpholin-4-ylanilino)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-2-yl]piperidine-3-carboxamide (CID 117083961) is N,N-diethyl-1-[6-(4-morpholin-4-ylanilino)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-2-yl]piperidine-3-carboxamide.
What is the SMILES notation for N,N-diethyl-1-[6-(4-morpholin-4-ylanilino)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-2-yl]piperidine-3-carboxamide?
The canonical SMILES for N,N-diethyl-1-[6-(4-morpholin-4-ylanilino)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-2-yl]piperidine-3-carboxamide is CCN(CC)C(=O)C1CCCN(c2nc(Nc3ccc(N4CCOCC4)cc3)c3ncn(Cc4ccc(C(F)(F)F)cc4)c3n2)C1.
What is the InChIKey of N,N-diethyl-1-[6-(4-morpholin-4-ylanilino)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-2-yl]piperidine-3-carboxamide?
The InChIKey is OFWYTTPPXSJDPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H39F3N8O2/c1-3-41(4-2)31(45)24-6-5-15-43(21-24)32-39-29(38-26-11-13-27(14-12-26)42-16-18-46-19-17-42)28-30(40-32)44(22-37-28)20-23-7-9-25(10-8-23)33(34,35)36/h7-14,22,24H,3-6,15-21H2,1-2H3,(H,38,39,40).
What are the key properties of N,N-diethyl-1-[6-(4-morpholin-4-ylanilino)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-2-yl]piperidine-3-carboxamide?
N,N-diethyl-1-[6-(4-morpholin-4-ylanilino)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-2-yl]piperidine-3-carboxamide has a molecular weight of 636.72 g/mol, XLogP of 5.56, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-1-[6-(4-morpholin-4-ylanilino)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-2-yl]piperidine-3-carboxamide is sourced from PubChem (CID 117083961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).