N-[2-[(6-amino-9-propan-2-ylpurin-2-yl)amino]-4-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]formamide

C23H21N9O2 — CID 145405824

IUPACN-[2-[(6-amino-9-propan-2-ylpurin-2-yl)amino]-4-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]formamide
SMILESCC(C)n1cnc2c(N)nc(Nc3cc(-c4nnc(-c5ccccc5)o4)ccc3NC=O)nc21
InChIInChI=1S/C23H21N9O2/c1-13(2)32-11-25-18-19(24)28-23(29-20(18)32)27-17-10-15(8-9-16(17)26-12-33)22-31-30-21(34-22)14-6-4-3-5-7-14/h3-13H,1-2H3,(H,26,33)(H3,24,27,28,29)
InChIKeyOVECIGSWUQFUOH-UHFFFAOYSA-N
MW455.48 g/mol
LogP4.02
Rot. Bonds7

About N-[2-[(6-amino-9-propan-2-ylpurin-2-yl)amino]-4-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]formamide

N-[2-[(6-amino-9-propan-2-ylpurin-2-yl)amino]-4-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]formamide (PubChem CID 145405824) has the molecular formula C23H21N9O2 and a molecular weight of 455.48 g/mol. Its IUPAC name is N-[2-[(6-amino-9-propan-2-ylpurin-2-yl)amino]-4-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]formamide.

Molecular Properties

Compound NameN-[2-[(6-amino-9-propan-2-ylpurin-2-yl)amino]-4-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]formamide
PubChem CID145405824
Molecular FormulaC23H21N9O2
Molecular Weight455.48 g/mol
Exact Mass455.18
IUPAC NameN-[2-[(6-amino-9-propan-2-ylpurin-2-yl)amino]-4-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]formamide
SMILESCC(C)n1cnc2c(N)nc(Nc3cc(-c4nnc(-c5ccccc5)o4)ccc3NC=O)nc21
InChIInChI=1S/C23H21N9O2/c1-13(2)32-11-25-18-19(24)28-23(29-20(18)32)27-17-10-15(8-9-16(17)26-12-33)22-31-30-21(34-22)14-6-4-3-5-7-14/h3-13H,1-2H3,(H,26,33)(H3,24,27,28,29)
InChIKeyOVECIGSWUQFUOH-UHFFFAOYSA-N
XLogP4.02
TPSA149.67 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.48
LogP ≤ 54.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

5-(5-Phenethyl-1,3,4-oxadiazol-2-yl)-1H-benzo[d]imidazole
CID 58433214
5-(5-(2,4-Difluorophenethyl)-1,3,4-oxadiazol-2-yl)-1H-benzo[d]imidazole
CID 58433261
2-Methyl-1-[4-(5-phenyl-[1,3,4]oxadiazol-2-yl)-phenyl]-1H-imidazo[4,5-c]pyridine
CID 10405802
5-(3H-benzimidazol-5-yl)-N-benzyl-1,3,4-oxadiazol-2-amine
CID 25024686
US10894784, Example 126.02
CID 129245246
(S)-2-((1R,3R,5S,6r)-3-(5,6-difluoro-1H-benzo[d]-imidazol-1-yl)-bicyclo[3.1.0]hexan-6-yl)-N-(4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl)-propanamide
CID 146318445
2-(3H-benzimidazol-5-yl)-5-(4-butylphenyl)-1,3,4-oxadiazole
CID 156014411
Benzoic acid, 4-((2-chloro-9-(phenylmethyl)-9H-purin-6-yl)amino)-, ethyl ester
CID 5271935
5-(3H-benzimidazol-5-yl)-N-[(4-methylphenyl)methyl]-1,3,4-oxadiazol-2-amine
CID 25024687
5-(3H-benzimidazol-5-yl)-N-[(4-fluorophenyl)methyl]-1,3,4-oxadiazol-2-amine
CID 25024688
US9737542, Example 40
CID 118009035
US10894784, Example 66.01.01
CID 129245295

Frequently Asked Questions

What is the IUPAC name of N-[2-[(6-amino-9-propan-2-ylpurin-2-yl)amino]-4-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]formamide?
The IUPAC name of N-[2-[(6-amino-9-propan-2-ylpurin-2-yl)amino]-4-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]formamide (CID 145405824) is N-[2-[(6-amino-9-propan-2-ylpurin-2-yl)amino]-4-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]formamide.
What is the SMILES notation for N-[2-[(6-amino-9-propan-2-ylpurin-2-yl)amino]-4-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]formamide?
The canonical SMILES for N-[2-[(6-amino-9-propan-2-ylpurin-2-yl)amino]-4-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]formamide is CC(C)n1cnc2c(N)nc(Nc3cc(-c4nnc(-c5ccccc5)o4)ccc3NC=O)nc21.
What is the InChIKey of N-[2-[(6-amino-9-propan-2-ylpurin-2-yl)amino]-4-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]formamide?
The InChIKey is OVECIGSWUQFUOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N9O2/c1-13(2)32-11-25-18-19(24)28-23(29-20(18)32)27-17-10-15(8-9-16(17)26-12-33)22-31-30-21(34-22)14-6-4-3-5-7-14/h3-13H,1-2H3,(H,26,33)(H3,24,27,28,29).
What are the key properties of N-[2-[(6-amino-9-propan-2-ylpurin-2-yl)amino]-4-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]formamide?
N-[2-[(6-amino-9-propan-2-ylpurin-2-yl)amino]-4-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]formamide has a molecular weight of 455.48 g/mol, XLogP of 4.02, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(6-amino-9-propan-2-ylpurin-2-yl)amino]-4-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]formamide is sourced from PubChem (CID 145405824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).