1-[9-cyclohexyl-6-(4-phenoxyanilino)purin-2-yl]-N,N-diethylpiperidine-3-carboxamide

C33H41N7O2 — CID 117092955

IUPAC1-[9-cyclohexyl-6-(4-phenoxyanilino)purin-2-yl]-N,N-diethylpiperidine-3-carboxamide
SMILESCCN(CC)C(=O)C1CCCN(c2nc(Nc3ccc(Oc4ccccc4)cc3)c3ncn(C4CCCCC4)c3n2)C1
InChIInChI=1S/C33H41N7O2/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/h6,9-10,15-20,23-24,26H,3-5,7-8,11-14,21-22H2,1-2H3,(H,35,36,37)
InChIKeyRSTHATUQWYLNST-UHFFFAOYSA-N
MW567.74 g/mol
LogP6.95
Rot. Bonds9

About 1-[9-cyclohexyl-6-(4-phenoxyanilino)purin-2-yl]-N,N-diethylpiperidine-3-carboxamide

1-[9-cyclohexyl-6-(4-phenoxyanilino)purin-2-yl]-N,N-diethylpiperidine-3-carboxamide (PubChem CID 117092955) has the molecular formula C33H41N7O2 and a molecular weight of 567.74 g/mol. Its IUPAC name is 1-[9-cyclohexyl-6-(4-phenoxyanilino)purin-2-yl]-N,N-diethylpiperidine-3-carboxamide.

Molecular Properties

Compound Name1-[9-cyclohexyl-6-(4-phenoxyanilino)purin-2-yl]-N,N-diethylpiperidine-3-carboxamide
PubChem CID117092955
Molecular FormulaC33H41N7O2
Molecular Weight567.74 g/mol
Exact Mass567.33
IUPAC Name1-[9-cyclohexyl-6-(4-phenoxyanilino)purin-2-yl]-N,N-diethylpiperidine-3-carboxamide
SMILESCCN(CC)C(=O)C1CCCN(c2nc(Nc3ccc(Oc4ccccc4)cc3)c3ncn(C4CCCCC4)c3n2)C1
InChIInChI=1S/C33H41N7O2/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/h6,9-10,15-20,23-24,26H,3-5,7-8,11-14,21-22H2,1-2H3,(H,35,36,37)
InChIKeyRSTHATUQWYLNST-UHFFFAOYSA-N
XLogP6.95
TPSA88.41 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.74
LogP ≤ 56.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[9-cyclohexyl-6-(4-phenoxyanilino)purin-2-yl]-N,N-diethylpiperidine-3-carboxamide?
The IUPAC name of 1-[9-cyclohexyl-6-(4-phenoxyanilino)purin-2-yl]-N,N-diethylpiperidine-3-carboxamide (CID 117092955) is 1-[9-cyclohexyl-6-(4-phenoxyanilino)purin-2-yl]-N,N-diethylpiperidine-3-carboxamide.
What is the SMILES notation for 1-[9-cyclohexyl-6-(4-phenoxyanilino)purin-2-yl]-N,N-diethylpiperidine-3-carboxamide?
The canonical SMILES for 1-[9-cyclohexyl-6-(4-phenoxyanilino)purin-2-yl]-N,N-diethylpiperidine-3-carboxamide is CCN(CC)C(=O)C1CCCN(c2nc(Nc3ccc(Oc4ccccc4)cc3)c3ncn(C4CCCCC4)c3n2)C1.
What is the InChIKey of 1-[9-cyclohexyl-6-(4-phenoxyanilino)purin-2-yl]-N,N-diethylpiperidine-3-carboxamide?
The InChIKey is RSTHATUQWYLNST-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H41N7O2/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/h6,9-10,15-20,23-24,26H,3-5,7-8,11-14,21-22H2,1-2H3,(H,35,36,37).
What are the key properties of 1-[9-cyclohexyl-6-(4-phenoxyanilino)purin-2-yl]-N,N-diethylpiperidine-3-carboxamide?
1-[9-cyclohexyl-6-(4-phenoxyanilino)purin-2-yl]-N,N-diethylpiperidine-3-carboxamide has a molecular weight of 567.74 g/mol, XLogP of 6.95, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[9-cyclohexyl-6-(4-phenoxyanilino)purin-2-yl]-N,N-diethylpiperidine-3-carboxamide is sourced from PubChem (CID 117092955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).