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

C25H21N7O2 — CID 68529779

IUPACN-cyclopropyl-4-methyl-3-[6-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]purin-9-yl]benzamide
SMILESCc1nnc(-c2ccc(-c3ncnc4c3ncn4-c3cc(C(=O)NC4CC4)ccc3C)cc2)o1
InChIInChI=1S/C25H21N7O2/c1-14-3-4-18(24(33)29-19-9-10-19)11-20(14)32-13-28-22-21(26-12-27-23(22)32)16-5-7-17(8-6-16)25-31-30-15(2)34-25/h3-8,11-13,19H,9-10H2,1-2H3,(H,29,33)
InChIKeyPRCHMCMKXXENJZ-UHFFFAOYSA-N
MW451.49 g/mol
LogP4.04
Rot. Bonds5

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

N-cyclopropyl-4-methyl-3-[6-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]purin-9-yl]benzamide (PubChem CID 68529779) has the molecular formula C25H21N7O2 and a molecular weight of 451.49 g/mol. Its IUPAC name is N-cyclopropyl-4-methyl-3-[6-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]purin-9-yl]benzamide.

Molecular Properties

Compound NameN-cyclopropyl-4-methyl-3-[6-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]purin-9-yl]benzamide
PubChem CID68529779
Molecular FormulaC25H21N7O2
Molecular Weight451.49 g/mol
Exact Mass451.18
IUPAC NameN-cyclopropyl-4-methyl-3-[6-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]purin-9-yl]benzamide
SMILESCc1nnc(-c2ccc(-c3ncnc4c3ncn4-c3cc(C(=O)NC4CC4)ccc3C)cc2)o1
InChIInChI=1S/C25H21N7O2/c1-14-3-4-18(24(33)29-19-9-10-19)11-20(14)32-13-28-22-21(26-12-27-23(22)32)16-5-7-17(8-6-16)25-31-30-15(2)34-25/h3-8,11-13,19H,9-10H2,1-2H3,(H,29,33)
InChIKeyPRCHMCMKXXENJZ-UHFFFAOYSA-N
XLogP4.04
TPSA111.62 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.49
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-4-methyl-3-[6-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]purin-9-yl]benzamide?
The IUPAC name of N-cyclopropyl-4-methyl-3-[6-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]purin-9-yl]benzamide (CID 68529779) is N-cyclopropyl-4-methyl-3-[6-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]purin-9-yl]benzamide.
What is the SMILES notation for N-cyclopropyl-4-methyl-3-[6-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]purin-9-yl]benzamide?
The canonical SMILES for N-cyclopropyl-4-methyl-3-[6-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]purin-9-yl]benzamide is Cc1nnc(-c2ccc(-c3ncnc4c3ncn4-c3cc(C(=O)NC4CC4)ccc3C)cc2)o1.
What is the InChIKey of N-cyclopropyl-4-methyl-3-[6-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]purin-9-yl]benzamide?
The InChIKey is PRCHMCMKXXENJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N7O2/c1-14-3-4-18(24(33)29-19-9-10-19)11-20(14)32-13-28-22-21(26-12-27-23(22)32)16-5-7-17(8-6-16)25-31-30-15(2)34-25/h3-8,11-13,19H,9-10H2,1-2H3,(H,29,33).
What are the key properties of N-cyclopropyl-4-methyl-3-[6-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]purin-9-yl]benzamide?
N-cyclopropyl-4-methyl-3-[6-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]purin-9-yl]benzamide has a molecular weight of 451.49 g/mol, XLogP of 4.04, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-4-methyl-3-[6-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]purin-9-yl]benzamide is sourced from PubChem (CID 68529779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).