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

C24H24N10O2 — CID 145405817

IUPACN-[2-[[6-(2-aminoethylamino)-9-ethylpurin-2-yl]amino]-4-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]formamide
SMILESCCn1cnc2c(NCCN)nc(Nc3cc(-c4nnc(-c5ccccc5)o4)ccc3NC=O)nc21
InChIInChI=1S/C24H24N10O2/c1-2-34-13-27-19-20(26-11-10-25)30-24(31-21(19)34)29-18-12-16(8-9-17(18)28-14-35)23-33-32-22(36-23)15-6-4-3-5-7-15/h3-9,12-14H,2,10-11,25H2,1H3,(H,28,35)(H2,26,29,30,31)
InChIKeyMNZSFNIFXYYGRQ-UHFFFAOYSA-N
MW484.52 g/mol
LogP3.25
Rot. Bonds10

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

N-[2-[[6-(2-aminoethylamino)-9-ethylpurin-2-yl]amino]-4-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]formamide (PubChem CID 145405817) has the molecular formula C24H24N10O2 and a molecular weight of 484.52 g/mol. Its IUPAC name is N-[2-[[6-(2-aminoethylamino)-9-ethylpurin-2-yl]amino]-4-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]formamide.

Molecular Properties

Compound NameN-[2-[[6-(2-aminoethylamino)-9-ethylpurin-2-yl]amino]-4-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]formamide
PubChem CID145405817
Molecular FormulaC24H24N10O2
Molecular Weight484.52 g/mol
Exact Mass484.21
IUPAC NameN-[2-[[6-(2-aminoethylamino)-9-ethylpurin-2-yl]amino]-4-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]formamide
SMILESCCn1cnc2c(NCCN)nc(Nc3cc(-c4nnc(-c5ccccc5)o4)ccc3NC=O)nc21
InChIInChI=1S/C24H24N10O2/c1-2-34-13-27-19-20(26-11-10-25)30-24(31-21(19)34)29-18-12-16(8-9-17(18)28-14-35)23-33-32-22(36-23)15-6-4-3-5-7-15/h3-9,12-14H,2,10-11,25H2,1H3,(H,28,35)(H2,26,29,30,31)
InChIKeyMNZSFNIFXYYGRQ-UHFFFAOYSA-N
XLogP3.25
TPSA161.70 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.52
LogP ≤ 53.25
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

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-[4-(dimethylamino)-2-methylphenyl]-N-(imidazo[1,2-a]pyridin-6-ylmethyl)-N-methyl-1,3,4-oxadiazol-2-amine
CID 162666504
5-(3H-benzimidazol-5-yl)-N-benzyl-1,3,4-oxadiazol-2-amine
CID 25024686
5-(5-(4-(Trifluoromethyl)phenethyl)-1,3,4-oxadiazol-2-yl)-1H-benzo[d]imidazole
CID 58433259
[3-[7-(5-Methyl-1,3,4-oxadiazol-2-yl)imidazo[1,2-a]pyridin-3-yl]phenyl]urea
CID 68169965
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
2-(3H-benzimidazol-5-yl)-5-(4-nitrophenyl)-1,3,4-oxadiazole
CID 156016098
Benzoic acid, 4-((2-chloro-9-(phenylmethyl)-9H-purin-6-yl)amino)-, ethyl ester
CID 5271935

Frequently Asked Questions

What is the IUPAC name of N-[2-[[6-(2-aminoethylamino)-9-ethylpurin-2-yl]amino]-4-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]formamide?
The IUPAC name of N-[2-[[6-(2-aminoethylamino)-9-ethylpurin-2-yl]amino]-4-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]formamide (CID 145405817) is N-[2-[[6-(2-aminoethylamino)-9-ethylpurin-2-yl]amino]-4-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]formamide.
What is the SMILES notation for N-[2-[[6-(2-aminoethylamino)-9-ethylpurin-2-yl]amino]-4-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]formamide?
The canonical SMILES for N-[2-[[6-(2-aminoethylamino)-9-ethylpurin-2-yl]amino]-4-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]formamide is CCn1cnc2c(NCCN)nc(Nc3cc(-c4nnc(-c5ccccc5)o4)ccc3NC=O)nc21.
What is the InChIKey of N-[2-[[6-(2-aminoethylamino)-9-ethylpurin-2-yl]amino]-4-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]formamide?
The InChIKey is MNZSFNIFXYYGRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N10O2/c1-2-34-13-27-19-20(26-11-10-25)30-24(31-21(19)34)29-18-12-16(8-9-17(18)28-14-35)23-33-32-22(36-23)15-6-4-3-5-7-15/h3-9,12-14H,2,10-11,25H2,1H3,(H,28,35)(H2,26,29,30,31).
What are the key properties of N-[2-[[6-(2-aminoethylamino)-9-ethylpurin-2-yl]amino]-4-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]formamide?
N-[2-[[6-(2-aminoethylamino)-9-ethylpurin-2-yl]amino]-4-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]formamide has a molecular weight of 484.52 g/mol, XLogP of 3.25, 10 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[6-(2-aminoethylamino)-9-ethylpurin-2-yl]amino]-4-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]formamide is sourced from PubChem (CID 145405817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).