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

C26H23N7O2 — CID 68531988

IUPACN-cyclopropyl-3-[6-[4-(5-ethyl-1,3,4-oxadiazol-2-yl)phenyl]purin-9-yl]-4-methylbenzamide
SMILESCCc1nnc(-c2ccc(-c3ncnc4c3ncn4-c3cc(C(=O)NC4CC4)ccc3C)cc2)o1
InChIInChI=1S/C26H23N7O2/c1-3-21-31-32-26(35-21)17-8-6-16(7-9-17)22-23-24(28-13-27-22)33(14-29-23)20-12-18(5-4-15(20)2)25(34)30-19-10-11-19/h4-9,12-14,19H,3,10-11H2,1-2H3,(H,30,34)
InChIKeyFZWVBMGVFFFASK-UHFFFAOYSA-N
MW465.52 g/mol
LogP4.30
Rot. Bonds6

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

N-cyclopropyl-3-[6-[4-(5-ethyl-1,3,4-oxadiazol-2-yl)phenyl]purin-9-yl]-4-methylbenzamide (PubChem CID 68531988) has the molecular formula C26H23N7O2 and a molecular weight of 465.52 g/mol. Its IUPAC name is N-cyclopropyl-3-[6-[4-(5-ethyl-1,3,4-oxadiazol-2-yl)phenyl]purin-9-yl]-4-methylbenzamide.

Molecular Properties

Compound NameN-cyclopropyl-3-[6-[4-(5-ethyl-1,3,4-oxadiazol-2-yl)phenyl]purin-9-yl]-4-methylbenzamide
PubChem CID68531988
Molecular FormulaC26H23N7O2
Molecular Weight465.52 g/mol
Exact Mass465.19
IUPAC NameN-cyclopropyl-3-[6-[4-(5-ethyl-1,3,4-oxadiazol-2-yl)phenyl]purin-9-yl]-4-methylbenzamide
SMILESCCc1nnc(-c2ccc(-c3ncnc4c3ncn4-c3cc(C(=O)NC4CC4)ccc3C)cc2)o1
InChIInChI=1S/C26H23N7O2/c1-3-21-31-32-26(35-21)17-8-6-16(7-9-17)22-23-24(28-13-27-22)33(14-29-23)20-12-18(5-4-15(20)2)25(34)30-19-10-11-19/h4-9,12-14,19H,3,10-11H2,1-2H3,(H,30,34)
InChIKeyFZWVBMGVFFFASK-UHFFFAOYSA-N
XLogP4.30
TPSA111.62 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.52
LogP ≤ 54.30
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]-4-methylbenzamide?
The IUPAC name of N-cyclopropyl-3-[6-[4-(5-ethyl-1,3,4-oxadiazol-2-yl)phenyl]purin-9-yl]-4-methylbenzamide (CID 68531988) is N-cyclopropyl-3-[6-[4-(5-ethyl-1,3,4-oxadiazol-2-yl)phenyl]purin-9-yl]-4-methylbenzamide.
What is the SMILES notation for N-cyclopropyl-3-[6-[4-(5-ethyl-1,3,4-oxadiazol-2-yl)phenyl]purin-9-yl]-4-methylbenzamide?
The canonical SMILES for N-cyclopropyl-3-[6-[4-(5-ethyl-1,3,4-oxadiazol-2-yl)phenyl]purin-9-yl]-4-methylbenzamide is CCc1nnc(-c2ccc(-c3ncnc4c3ncn4-c3cc(C(=O)NC4CC4)ccc3C)cc2)o1.
What is the InChIKey of N-cyclopropyl-3-[6-[4-(5-ethyl-1,3,4-oxadiazol-2-yl)phenyl]purin-9-yl]-4-methylbenzamide?
The InChIKey is FZWVBMGVFFFASK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N7O2/c1-3-21-31-32-26(35-21)17-8-6-16(7-9-17)22-23-24(28-13-27-22)33(14-29-23)20-12-18(5-4-15(20)2)25(34)30-19-10-11-19/h4-9,12-14,19H,3,10-11H2,1-2H3,(H,30,34).
What are the key properties of N-cyclopropyl-3-[6-[4-(5-ethyl-1,3,4-oxadiazol-2-yl)phenyl]purin-9-yl]-4-methylbenzamide?
N-cyclopropyl-3-[6-[4-(5-ethyl-1,3,4-oxadiazol-2-yl)phenyl]purin-9-yl]-4-methylbenzamide has a molecular weight of 465.52 g/mol, XLogP of 4.30, 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]-4-methylbenzamide is sourced from PubChem (CID 68531988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).