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

C24H21N11O2 — CID 145405843

IUPACN-[2-[(6-amino-9-propan-2-ylpurin-2-yl)amino]-4-[5-(3H-benzimidazol-5-yl)-1,3,4-oxadiazol-2-yl]phenyl]formamide
SMILESCC(C)n1cnc2c(N)nc(Nc3cc(-c4nnc(-c5ccc6nc[nH]c6c5)o4)ccc3NC=O)nc21
InChIInChI=1S/C24H21N11O2/c1-12(2)35-10-28-19-20(25)31-24(32-21(19)35)30-18-8-14(4-6-16(18)29-11-36)23-34-33-22(37-23)13-3-5-15-17(7-13)27-9-26-15/h3-12H,1-2H3,(H,26,27)(H,29,36)(H3,25,30,31,32)
InChIKeyRMBFAQKJISRQMA-UHFFFAOYSA-N
MW495.51 g/mol
LogP3.89
Rot. Bonds7

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

N-[2-[(6-amino-9-propan-2-ylpurin-2-yl)amino]-4-[5-(3H-benzimidazol-5-yl)-1,3,4-oxadiazol-2-yl]phenyl]formamide (PubChem CID 145405843) has the molecular formula C24H21N11O2 and a molecular weight of 495.51 g/mol. Its IUPAC name is N-[2-[(6-amino-9-propan-2-ylpurin-2-yl)amino]-4-[5-(3H-benzimidazol-5-yl)-1,3,4-oxadiazol-2-yl]phenyl]formamide.

Molecular Properties

Compound NameN-[2-[(6-amino-9-propan-2-ylpurin-2-yl)amino]-4-[5-(3H-benzimidazol-5-yl)-1,3,4-oxadiazol-2-yl]phenyl]formamide
PubChem CID145405843
Molecular FormulaC24H21N11O2
Molecular Weight495.51 g/mol
Exact Mass495.19
IUPAC NameN-[2-[(6-amino-9-propan-2-ylpurin-2-yl)amino]-4-[5-(3H-benzimidazol-5-yl)-1,3,4-oxadiazol-2-yl]phenyl]formamide
SMILESCC(C)n1cnc2c(N)nc(Nc3cc(-c4nnc(-c5ccc6nc[nH]c6c5)o4)ccc3NC=O)nc21
InChIInChI=1S/C24H21N11O2/c1-12(2)35-10-28-19-20(25)31-24(32-21(19)35)30-18-8-14(4-6-16(18)29-11-36)23-34-33-22(37-23)13-3-5-15-17(7-13)27-9-26-15/h3-12H,1-2H3,(H,26,27)(H,29,36)(H3,25,30,31,32)
InChIKeyRMBFAQKJISRQMA-UHFFFAOYSA-N
XLogP3.89
TPSA178.35 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.51
LogP ≤ 53.89
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

N,N-dimethyl-1-[3-methyl-1-[2-[1-methyl-5-(5-methyl-1,3,4-oxadiazol-2-yl)indol-3-yl]-1H-imidazo[4,5-b]pyridin-7-yl]pyrazol-4-yl]methanamine
CID 162660174
5-(5-(Benzylthio)-1,3,4-oxadiazol-2-yl)-1H-benzo[d]imidazole
CID 1467864
5-(5-Phenethyl-1,3,4-oxadiazol-2-yl)-1H-benzo[d]imidazole
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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
4'-[6-(1,3,4-oxadiazol-2-yl)-1H-benzimidazol-2-yl]spiro[2-benzofuran-3,1'-cyclohexane]-1-one
CID 44579864
5-(5-(3-Phenylpropylthio)-1,3,4-oxadiazol-2-yl)-1H-benzo[d]imidazole
CID 25024284
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
US10894784, Example 126.02
CID 129245246
6-(1-((5-(5-(difluoromethyl)-1,3,4-oxadiazol-2-yl)pyridin-2-yl)methyl)-1H-1,2,3-triazol-4-yl)-N-ethyl-1H-benzo[d]imidazol-2-amine
CID 162721960
4-(6-(1-(4-(5-(difluoromethyl)-1,3,4-oxadiazol-2-yl)benzyl)-1H-1,2,3-triazol-4-yl)-1H-benzo[d]imidazol-2-yl)morpholine
CID 162722702

Frequently Asked Questions

What is the IUPAC name of N-[2-[(6-amino-9-propan-2-ylpurin-2-yl)amino]-4-[5-(3H-benzimidazol-5-yl)-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-(3H-benzimidazol-5-yl)-1,3,4-oxadiazol-2-yl]phenyl]formamide (CID 145405843) is N-[2-[(6-amino-9-propan-2-ylpurin-2-yl)amino]-4-[5-(3H-benzimidazol-5-yl)-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-(3H-benzimidazol-5-yl)-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-(3H-benzimidazol-5-yl)-1,3,4-oxadiazol-2-yl]phenyl]formamide is CC(C)n1cnc2c(N)nc(Nc3cc(-c4nnc(-c5ccc6nc[nH]c6c5)o4)ccc3NC=O)nc21.
What is the InChIKey of N-[2-[(6-amino-9-propan-2-ylpurin-2-yl)amino]-4-[5-(3H-benzimidazol-5-yl)-1,3,4-oxadiazol-2-yl]phenyl]formamide?
The InChIKey is RMBFAQKJISRQMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N11O2/c1-12(2)35-10-28-19-20(25)31-24(32-21(19)35)30-18-8-14(4-6-16(18)29-11-36)23-34-33-22(37-23)13-3-5-15-17(7-13)27-9-26-15/h3-12H,1-2H3,(H,26,27)(H,29,36)(H3,25,30,31,32).
What are the key properties of N-[2-[(6-amino-9-propan-2-ylpurin-2-yl)amino]-4-[5-(3H-benzimidazol-5-yl)-1,3,4-oxadiazol-2-yl]phenyl]formamide?
N-[2-[(6-amino-9-propan-2-ylpurin-2-yl)amino]-4-[5-(3H-benzimidazol-5-yl)-1,3,4-oxadiazol-2-yl]phenyl]formamide has a molecular weight of 495.51 g/mol, XLogP of 3.89, 7 rotatable bonds, 4 hydrogen bond donors, and 11 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-(3H-benzimidazol-5-yl)-1,3,4-oxadiazol-2-yl]phenyl]formamide is sourced from PubChem (CID 145405843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).