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

C26H26N12O2 — CID 145405842

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

N-[2-[[6-(2-aminoethylamino)-9-propan-2-ylpurin-2-yl]amino]-4-[5-(3H-benzimidazol-5-yl)-1,3,4-oxadiazol-2-yl]phenyl]formamide (PubChem CID 145405842) has the molecular formula C26H26N12O2 and a molecular weight of 538.58 g/mol. Its IUPAC name is N-[2-[[6-(2-aminoethylamino)-9-propan-2-ylpurin-2-yl]amino]-4-[5-(3H-benzimidazol-5-yl)-1,3,4-oxadiazol-2-yl]phenyl]formamide.

Molecular Properties

• Compound Name: N-[2-[[6-(2-aminoethylamino)-9-propan-2-ylpurin-2-yl]amino]-4-[5-(3H-benzimidazol-5-yl)-1,3,4-oxadiazol-2-yl]phenyl]formamide
• PubChem CID: 145405842
• Molecular Formula: C26H26N12O2
• Molecular Weight: 538.58 g/mol
• Exact Mass: 538.23
• IUPAC Name: N-[2-[[6-(2-aminoethylamino)-9-propan-2-ylpurin-2-yl]amino]-4-[5-(3H-benzimidazol-5-yl)-1,3,4-oxadiazol-2-yl]phenyl]formamide
• SMILES: CC(C)n1cnc2c(NCCN)nc(Nc3cc(-c4nnc(-c5ccc6nc[nH]c6c5)o4)ccc3NC=O)nc21
• InChI: InChI=1S/C26H26N12O2/c1-14(2)38-12-31-21-22(28-8-7-27)34-26(35-23(21)38)33-20-10-16(4-6-18(20)32-13-39)25-37-36-24(40-25)15-3-5-17-19(9-15)30-11-29-17/h3-6,9-14H,7-8,27H2,1-2H3,(H,29,30)(H,32,39)(H2,28,33,34,35)
• InChIKey: ABNBZZAQFQRESM-UHFFFAOYSA-N
• XLogP: 3.68
• TPSA: 190.38 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	538.58
LogP ≤ 5	3.68
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-[[6-(2-aminoethylamino)-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-(2-aminoethylamino)-9-propan-2-ylpurin-2-yl]amino]-4-[5-(3H-benzimidazol-5-yl)-1,3,4-oxadiazol-2-yl]phenyl]formamide (CID 145405842) is N-[2-[[6-(2-aminoethylamino)-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-(2-aminoethylamino)-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-(2-aminoethylamino)-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(NCCN)nc(Nc3cc(-c4nnc(-c5ccc6nc[nH]c6c5)o4)ccc3NC=O)nc21.

What is the InChIKey of N-[2-[[6-(2-aminoethylamino)-9-propan-2-ylpurin-2-yl]amino]-4-[5-(3H-benzimidazol-5-yl)-1,3,4-oxadiazol-2-yl]phenyl]formamide?

The InChIKey is ABNBZZAQFQRESM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N12O2/c1-14(2)38-12-31-21-22(28-8-7-27)34-26(35-23(21)38)33-20-10-16(4-6-18(20)32-13-39)25-37-36-24(40-25)15-3-5-17-19(9-15)30-11-29-17/h3-6,9-14H,7-8,27H2,1-2H3,(H,29,30)(H,32,39)(H2,28,33,34,35).

What are the key properties of N-[2-[[6-(2-aminoethylamino)-9-propan-2-ylpurin-2-yl]amino]-4-[5-(3H-benzimidazol-5-yl)-1,3,4-oxadiazol-2-yl]phenyl]formamide?

N-[2-[[6-(2-aminoethylamino)-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 538.58 g/mol, XLogP of 3.68, 10 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[6-(2-aminoethylamino)-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 145405842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).