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

C30H37N7O2 — CID 117087794

IUPACN,N-diethyl-1-[6-(4-phenoxyanilino)-9-propan-2-ylpurin-2-yl]piperidine-3-carboxamide
SMILESCCN(CC)C(=O)C1CCCN(c2nc(Nc3ccc(Oc4ccccc4)cc3)c3ncn(C(C)C)c3n2)C1
InChIInChI=1S/C30H37N7O2/c1-5-35(6-2)29(38)22-11-10-18-36(19-22)30-33-27(26-28(34-30)37(20-31-26)21(3)4)32-23-14-16-25(17-15-23)39-24-12-8-7-9-13-24/h7-9,12-17,20-22H,5-6,10-11,18-19H2,1-4H3,(H,32,33,34)
InChIKeyNFPSAXWQRGBKOW-UHFFFAOYSA-N
MW527.67 g/mol
LogP6.03
Rot. Bonds9

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

N,N-diethyl-1-[6-(4-phenoxyanilino)-9-propan-2-ylpurin-2-yl]piperidine-3-carboxamide (PubChem CID 117087794) has the molecular formula C30H37N7O2 and a molecular weight of 527.67 g/mol. Its IUPAC name is N,N-diethyl-1-[6-(4-phenoxyanilino)-9-propan-2-ylpurin-2-yl]piperidine-3-carboxamide.

Molecular Properties

Compound NameN,N-diethyl-1-[6-(4-phenoxyanilino)-9-propan-2-ylpurin-2-yl]piperidine-3-carboxamide
PubChem CID117087794
Molecular FormulaC30H37N7O2
Molecular Weight527.67 g/mol
Exact Mass527.30
IUPAC NameN,N-diethyl-1-[6-(4-phenoxyanilino)-9-propan-2-ylpurin-2-yl]piperidine-3-carboxamide
SMILESCCN(CC)C(=O)C1CCCN(c2nc(Nc3ccc(Oc4ccccc4)cc3)c3ncn(C(C)C)c3n2)C1
InChIInChI=1S/C30H37N7O2/c1-5-35(6-2)29(38)22-11-10-18-36(19-22)30-33-27(26-28(34-30)37(20-31-26)21(3)4)32-23-14-16-25(17-15-23)39-24-12-8-7-9-13-24/h7-9,12-17,20-22H,5-6,10-11,18-19H2,1-4H3,(H,32,33,34)
InChIKeyNFPSAXWQRGBKOW-UHFFFAOYSA-N
XLogP6.03
TPSA88.41 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.67
LogP ≤ 56.03
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-propan-2-ylpurin-2-yl]piperidine-3-carboxamide?
The IUPAC name of N,N-diethyl-1-[6-(4-phenoxyanilino)-9-propan-2-ylpurin-2-yl]piperidine-3-carboxamide (CID 117087794) is N,N-diethyl-1-[6-(4-phenoxyanilino)-9-propan-2-ylpurin-2-yl]piperidine-3-carboxamide.
What is the SMILES notation for N,N-diethyl-1-[6-(4-phenoxyanilino)-9-propan-2-ylpurin-2-yl]piperidine-3-carboxamide?
The canonical SMILES for N,N-diethyl-1-[6-(4-phenoxyanilino)-9-propan-2-ylpurin-2-yl]piperidine-3-carboxamide is CCN(CC)C(=O)C1CCCN(c2nc(Nc3ccc(Oc4ccccc4)cc3)c3ncn(C(C)C)c3n2)C1.
What is the InChIKey of N,N-diethyl-1-[6-(4-phenoxyanilino)-9-propan-2-ylpurin-2-yl]piperidine-3-carboxamide?
The InChIKey is NFPSAXWQRGBKOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37N7O2/c1-5-35(6-2)29(38)22-11-10-18-36(19-22)30-33-27(26-28(34-30)37(20-31-26)21(3)4)32-23-14-16-25(17-15-23)39-24-12-8-7-9-13-24/h7-9,12-17,20-22H,5-6,10-11,18-19H2,1-4H3,(H,32,33,34).
What are the key properties of N,N-diethyl-1-[6-(4-phenoxyanilino)-9-propan-2-ylpurin-2-yl]piperidine-3-carboxamide?
N,N-diethyl-1-[6-(4-phenoxyanilino)-9-propan-2-ylpurin-2-yl]piperidine-3-carboxamide has a molecular weight of 527.67 g/mol, XLogP of 6.03, 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-propan-2-ylpurin-2-yl]piperidine-3-carboxamide is sourced from PubChem (CID 117087794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).