N-cyclopropyl-3-[6-[4-(5-ethyl-1,3,4-oxadiazol-2-yl)phenyl]purin-9-yl]benzamide

C25H21N7O2 — CID 68531729

IUPACN-cyclopropyl-3-[6-[4-(5-ethyl-1,3,4-oxadiazol-2-yl)phenyl]purin-9-yl]benzamide
SMILESCCc1nnc(-c2ccc(-c3ncnc4c3ncn4-c3cccc(C(=O)NC4CC4)c3)cc2)o1
InChIInChI=1S/C25H21N7O2/c1-2-20-30-31-25(34-20)16-8-6-15(7-9-16)21-22-23(27-13-26-21)32(14-28-22)19-5-3-4-17(12-19)24(33)29-18-10-11-18/h3-9,12-14,18H,2,10-11H2,1H3,(H,29,33)
InChIKeyNESFZLAPZVTLMD-UHFFFAOYSA-N
MW451.49 g/mol
LogP3.99
Rot. Bonds6

About N-cyclopropyl-3-[6-[4-(5-ethyl-1,3,4-oxadiazol-2-yl)phenyl]purin-9-yl]benzamide

N-cyclopropyl-3-[6-[4-(5-ethyl-1,3,4-oxadiazol-2-yl)phenyl]purin-9-yl]benzamide (PubChem CID 68531729) has the molecular formula C25H21N7O2 and a molecular weight of 451.49 g/mol. Its IUPAC name is N-cyclopropyl-3-[6-[4-(5-ethyl-1,3,4-oxadiazol-2-yl)phenyl]purin-9-yl]benzamide.

Molecular Properties

Compound NameN-cyclopropyl-3-[6-[4-(5-ethyl-1,3,4-oxadiazol-2-yl)phenyl]purin-9-yl]benzamide
PubChem CID68531729
Molecular FormulaC25H21N7O2
Molecular Weight451.49 g/mol
Exact Mass451.18
IUPAC NameN-cyclopropyl-3-[6-[4-(5-ethyl-1,3,4-oxadiazol-2-yl)phenyl]purin-9-yl]benzamide
SMILESCCc1nnc(-c2ccc(-c3ncnc4c3ncn4-c3cccc(C(=O)NC4CC4)c3)cc2)o1
InChIInChI=1S/C25H21N7O2/c1-2-20-30-31-25(34-20)16-8-6-15(7-9-16)21-22-23(27-13-26-21)32(14-28-22)19-5-3-4-17(12-19)24(33)29-18-10-11-18/h3-9,12-14,18H,2,10-11H2,1H3,(H,29,33)
InChIKeyNESFZLAPZVTLMD-UHFFFAOYSA-N
XLogP3.99
TPSA111.62 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.49
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-3-[6-[4-(5-ethyl-1,3,4-oxadiazol-2-yl)phenyl]purin-9-yl]benzamide?
The IUPAC name of N-cyclopropyl-3-[6-[4-(5-ethyl-1,3,4-oxadiazol-2-yl)phenyl]purin-9-yl]benzamide (CID 68531729) is N-cyclopropyl-3-[6-[4-(5-ethyl-1,3,4-oxadiazol-2-yl)phenyl]purin-9-yl]benzamide.
What is the SMILES notation for N-cyclopropyl-3-[6-[4-(5-ethyl-1,3,4-oxadiazol-2-yl)phenyl]purin-9-yl]benzamide?
The canonical SMILES for N-cyclopropyl-3-[6-[4-(5-ethyl-1,3,4-oxadiazol-2-yl)phenyl]purin-9-yl]benzamide is CCc1nnc(-c2ccc(-c3ncnc4c3ncn4-c3cccc(C(=O)NC4CC4)c3)cc2)o1.
What is the InChIKey of N-cyclopropyl-3-[6-[4-(5-ethyl-1,3,4-oxadiazol-2-yl)phenyl]purin-9-yl]benzamide?
The InChIKey is NESFZLAPZVTLMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N7O2/c1-2-20-30-31-25(34-20)16-8-6-15(7-9-16)21-22-23(27-13-26-21)32(14-28-22)19-5-3-4-17(12-19)24(33)29-18-10-11-18/h3-9,12-14,18H,2,10-11H2,1H3,(H,29,33).
What are the key properties of N-cyclopropyl-3-[6-[4-(5-ethyl-1,3,4-oxadiazol-2-yl)phenyl]purin-9-yl]benzamide?
N-cyclopropyl-3-[6-[4-(5-ethyl-1,3,4-oxadiazol-2-yl)phenyl]purin-9-yl]benzamide has a molecular weight of 451.49 g/mol, XLogP of 3.99, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-3-[6-[4-(5-ethyl-1,3,4-oxadiazol-2-yl)phenyl]purin-9-yl]benzamide is sourced from PubChem (CID 68531729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).