1-[6-(benzylamino)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-2-yl]-N,N-diethylpiperidine-3-carboxamide

C30H34F3N7O — CID 117082323

IUPAC1-[6-(benzylamino)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-2-yl]-N,N-diethylpiperidine-3-carboxamide
SMILESCCN(CC)C(=O)C1CCCN(c2nc(NCc3ccccc3)c3ncn(Cc4ccc(C(F)(F)F)cc4)c3n2)C1
InChIInChI=1S/C30H34F3N7O/c1-3-38(4-2)28(41)23-11-8-16-39(19-23)29-36-26(34-17-21-9-6-5-7-10-21)25-27(37-29)40(20-35-25)18-22-12-14-24(15-13-22)30(31,32)33/h5-7,9-10,12-15,20,23H,3-4,8,11,16-19H2,1-2H3,(H,34,36,37)
InChIKeyFQOQEPSXOVPPFS-UHFFFAOYSA-N
MW565.64 g/mol
LogP5.59
Rot. Bonds9

About 1-[6-(benzylamino)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-2-yl]-N,N-diethylpiperidine-3-carboxamide

1-[6-(benzylamino)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-2-yl]-N,N-diethylpiperidine-3-carboxamide (PubChem CID 117082323) has the molecular formula C30H34F3N7O and a molecular weight of 565.64 g/mol. Its IUPAC name is 1-[6-(benzylamino)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-2-yl]-N,N-diethylpiperidine-3-carboxamide.

Molecular Properties

Compound Name1-[6-(benzylamino)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-2-yl]-N,N-diethylpiperidine-3-carboxamide
PubChem CID117082323
Molecular FormulaC30H34F3N7O
Molecular Weight565.64 g/mol
Exact Mass565.28
IUPAC Name1-[6-(benzylamino)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-2-yl]-N,N-diethylpiperidine-3-carboxamide
SMILESCCN(CC)C(=O)C1CCCN(c2nc(NCc3ccccc3)c3ncn(Cc4ccc(C(F)(F)F)cc4)c3n2)C1
InChIInChI=1S/C30H34F3N7O/c1-3-38(4-2)28(41)23-11-8-16-39(19-23)29-36-26(34-17-21-9-6-5-7-10-21)25-27(37-29)40(20-35-25)18-22-12-14-24(15-13-22)30(31,32)33/h5-7,9-10,12-15,20,23H,3-4,8,11,16-19H2,1-2H3,(H,34,36,37)
InChIKeyFQOQEPSXOVPPFS-UHFFFAOYSA-N
XLogP5.59
TPSA79.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.64
LogP ≤ 55.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[6-(benzylamino)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-2-yl]-N,N-diethylpiperidine-3-carboxamide?
The IUPAC name of 1-[6-(benzylamino)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-2-yl]-N,N-diethylpiperidine-3-carboxamide (CID 117082323) is 1-[6-(benzylamino)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-2-yl]-N,N-diethylpiperidine-3-carboxamide.
What is the SMILES notation for 1-[6-(benzylamino)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-2-yl]-N,N-diethylpiperidine-3-carboxamide?
The canonical SMILES for 1-[6-(benzylamino)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-2-yl]-N,N-diethylpiperidine-3-carboxamide is CCN(CC)C(=O)C1CCCN(c2nc(NCc3ccccc3)c3ncn(Cc4ccc(C(F)(F)F)cc4)c3n2)C1.
What is the InChIKey of 1-[6-(benzylamino)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-2-yl]-N,N-diethylpiperidine-3-carboxamide?
The InChIKey is FQOQEPSXOVPPFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34F3N7O/c1-3-38(4-2)28(41)23-11-8-16-39(19-23)29-36-26(34-17-21-9-6-5-7-10-21)25-27(37-29)40(20-35-25)18-22-12-14-24(15-13-22)30(31,32)33/h5-7,9-10,12-15,20,23H,3-4,8,11,16-19H2,1-2H3,(H,34,36,37).
What are the key properties of 1-[6-(benzylamino)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-2-yl]-N,N-diethylpiperidine-3-carboxamide?
1-[6-(benzylamino)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-2-yl]-N,N-diethylpiperidine-3-carboxamide has a molecular weight of 565.64 g/mol, XLogP of 5.59, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(benzylamino)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-2-yl]-N,N-diethylpiperidine-3-carboxamide is sourced from PubChem (CID 117082323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).