N,N-diethyl-1-[6-(4-phenoxyanilino)-9-phenylpurin-2-yl]piperidine-3-carboxamide

C33H35N7O2 — CID 117090631

IUPACN,N-diethyl-1-[6-(4-phenoxyanilino)-9-phenylpurin-2-yl]piperidine-3-carboxamide
SMILESCCN(CC)C(=O)C1CCCN(c2nc(Nc3ccc(Oc4ccccc4)cc3)c3ncn(-c4ccccc4)c3n2)C1
InChIInChI=1S/C33H35N7O2/c1-3-38(4-2)32(41)24-12-11-21-39(22-24)33-36-30(29-31(37-33)40(23-34-29)26-13-7-5-8-14-26)35-25-17-19-28(20-18-25)42-27-15-9-6-10-16-27/h5-10,13-20,23-24H,3-4,11-12,21-22H2,1-2H3,(H,35,36,37)
InChIKeyKHZISPLSVDWAON-UHFFFAOYSA-N
MW561.69 g/mol
LogP6.44
Rot. Bonds9

About N,N-diethyl-1-[6-(4-phenoxyanilino)-9-phenylpurin-2-yl]piperidine-3-carboxamide

N,N-diethyl-1-[6-(4-phenoxyanilino)-9-phenylpurin-2-yl]piperidine-3-carboxamide (PubChem CID 117090631) has the molecular formula C33H35N7O2 and a molecular weight of 561.69 g/mol. Its IUPAC name is N,N-diethyl-1-[6-(4-phenoxyanilino)-9-phenylpurin-2-yl]piperidine-3-carboxamide.

Molecular Properties

Compound NameN,N-diethyl-1-[6-(4-phenoxyanilino)-9-phenylpurin-2-yl]piperidine-3-carboxamide
PubChem CID117090631
Molecular FormulaC33H35N7O2
Molecular Weight561.69 g/mol
Exact Mass561.29
IUPAC NameN,N-diethyl-1-[6-(4-phenoxyanilino)-9-phenylpurin-2-yl]piperidine-3-carboxamide
SMILESCCN(CC)C(=O)C1CCCN(c2nc(Nc3ccc(Oc4ccccc4)cc3)c3ncn(-c4ccccc4)c3n2)C1
InChIInChI=1S/C33H35N7O2/c1-3-38(4-2)32(41)24-12-11-21-39(22-24)33-36-30(29-31(37-33)40(23-34-29)26-13-7-5-8-14-26)35-25-17-19-28(20-18-25)42-27-15-9-6-10-16-27/h5-10,13-20,23-24H,3-4,11-12,21-22H2,1-2H3,(H,35,36,37)
InChIKeyKHZISPLSVDWAON-UHFFFAOYSA-N
XLogP6.44
TPSA88.41 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.69
LogP ≤ 56.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-1-[6-(4-phenoxyanilino)-9-phenylpurin-2-yl]piperidine-3-carboxamide?
The IUPAC name of N,N-diethyl-1-[6-(4-phenoxyanilino)-9-phenylpurin-2-yl]piperidine-3-carboxamide (CID 117090631) is N,N-diethyl-1-[6-(4-phenoxyanilino)-9-phenylpurin-2-yl]piperidine-3-carboxamide.
What is the SMILES notation for N,N-diethyl-1-[6-(4-phenoxyanilino)-9-phenylpurin-2-yl]piperidine-3-carboxamide?
The canonical SMILES for N,N-diethyl-1-[6-(4-phenoxyanilino)-9-phenylpurin-2-yl]piperidine-3-carboxamide is CCN(CC)C(=O)C1CCCN(c2nc(Nc3ccc(Oc4ccccc4)cc3)c3ncn(-c4ccccc4)c3n2)C1.
What is the InChIKey of N,N-diethyl-1-[6-(4-phenoxyanilino)-9-phenylpurin-2-yl]piperidine-3-carboxamide?
The InChIKey is KHZISPLSVDWAON-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35N7O2/c1-3-38(4-2)32(41)24-12-11-21-39(22-24)33-36-30(29-31(37-33)40(23-34-29)26-13-7-5-8-14-26)35-25-17-19-28(20-18-25)42-27-15-9-6-10-16-27/h5-10,13-20,23-24H,3-4,11-12,21-22H2,1-2H3,(H,35,36,37).
What are the key properties of N,N-diethyl-1-[6-(4-phenoxyanilino)-9-phenylpurin-2-yl]piperidine-3-carboxamide?
N,N-diethyl-1-[6-(4-phenoxyanilino)-9-phenylpurin-2-yl]piperidine-3-carboxamide has a molecular weight of 561.69 g/mol, XLogP of 6.44, 9 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-(4-phenoxyanilino)-9-phenylpurin-2-yl]piperidine-3-carboxamide is sourced from PubChem (CID 117090631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).