N-[(1S,2R,3S,4R)-4-[6-(2,2-diphenylethylamino)-2-hex-1-ynylpurin-9-yl]-2,3-dihydroxycyclopentyl]propanamide

C33H38N6O3 — CID 67019346

About N-[(1S,2R,3S,4R)-4-[6-(2,2-diphenylethylamino)-2-hex-1-ynylpurin-9-yl]-2,3-dihydroxycyclopentyl]propanamide

N-[(1S,2R,3S,4R)-4-[6-(2,2-diphenylethylamino)-2-hex-1-ynylpurin-9-yl]-2,3-dihydroxycyclopentyl]propanamide (PubChem CID 67019346) has the molecular formula C33H38N6O3 and a molecular weight of 566.71 g/mol. Its IUPAC name is N-[(1S,2R,3S,4R)-4-[6-(2,2-diphenylethylamino)-2-hex-1-ynylpurin-9-yl]-2,3-dihydroxycyclopentyl]propanamide.

Molecular Properties

• Compound Name: N-[(1S,2R,3S,4R)-4-[6-(2,2-diphenylethylamino)-2-hex-1-ynylpurin-9-yl]-2,3-dihydroxycyclopentyl]propanamide
• PubChem CID: 67019346
• Molecular Formula: C33H38N6O3
• Molecular Weight: 566.71 g/mol
• Exact Mass: 566.30
• IUPAC Name: N-[(1S,2R,3S,4R)-4-[6-(2,2-diphenylethylamino)-2-hex-1-ynylpurin-9-yl]-2,3-dihydroxycyclopentyl]propanamide
• SMILES: CCCCC#Cc1nc(NCC(c2ccccc2)c2ccccc2)c2ncn([C@@H]3C[C@H](NC(=O)CC)[C@@H](O)[C@H]3O)c2n1
• InChI: InChI=1S/C33H38N6O3/c1-3-5-6-13-18-27-37-32(34-20-24(22-14-9-7-10-15-22)23-16-11-8-12-17-23)29-33(38-27)39(21-35-29)26-19-25(30(41)31(26)42)36-28(40)4-2/h7-12,14-17,21,24-26,30-31,41-42H,3-6,19-20H2,1-2H3,(H,36,40)(H,34,37,38)/t25-,26+,30+,31-/m0/s1
• InChIKey: OPIDDQIJPDQEBT-ZBKRMGPDSA-N
• XLogP: 4.17
• TPSA: 125.19 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	566.71
LogP ≤ 5	4.17
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(1S,2R,3S,4R)-4-[6-(2,2-diphenylethylamino)-2-hex-1-ynylpurin-9-yl]-2,3-dihydroxycyclopentyl]propanamide?

The IUPAC name of N-[(1S,2R,3S,4R)-4-[6-(2,2-diphenylethylamino)-2-hex-1-ynylpurin-9-yl]-2,3-dihydroxycyclopentyl]propanamide (CID 67019346) is N-[(1S,2R,3S,4R)-4-[6-(2,2-diphenylethylamino)-2-hex-1-ynylpurin-9-yl]-2,3-dihydroxycyclopentyl]propanamide.

What is the SMILES notation for N-[(1S,2R,3S,4R)-4-[6-(2,2-diphenylethylamino)-2-hex-1-ynylpurin-9-yl]-2,3-dihydroxycyclopentyl]propanamide?

The canonical SMILES for N-[(1S,2R,3S,4R)-4-[6-(2,2-diphenylethylamino)-2-hex-1-ynylpurin-9-yl]-2,3-dihydroxycyclopentyl]propanamide is CCCCC#Cc1nc(NCC(c2ccccc2)c2ccccc2)c2ncn([C@@H]3C[C@H](NC(=O)CC)[C@@H](O)[C@H]3O)c2n1.

What is the InChIKey of N-[(1S,2R,3S,4R)-4-[6-(2,2-diphenylethylamino)-2-hex-1-ynylpurin-9-yl]-2,3-dihydroxycyclopentyl]propanamide?

The InChIKey is OPIDDQIJPDQEBT-ZBKRMGPDSA-N. The full InChI is InChI=1S/C33H38N6O3/c1-3-5-6-13-18-27-37-32(34-20-24(22-14-9-7-10-15-22)23-16-11-8-12-17-23)29-33(38-27)39(21-35-29)26-19-25(30(41)31(26)42)36-28(40)4-2/h7-12,14-17,21,24-26,30-31,41-42H,3-6,19-20H2,1-2H3,(H,36,40)(H,34,37,38)/t25-,26+,30+,31-/m0/s1.

What are the key properties of N-[(1S,2R,3S,4R)-4-[6-(2,2-diphenylethylamino)-2-hex-1-ynylpurin-9-yl]-2,3-dihydroxycyclopentyl]propanamide?

N-[(1S,2R,3S,4R)-4-[6-(2,2-diphenylethylamino)-2-hex-1-ynylpurin-9-yl]-2,3-dihydroxycyclopentyl]propanamide has a molecular weight of 566.71 g/mol, XLogP of 4.17, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S,2R,3S,4R)-4-[6-(2,2-diphenylethylamino)-2-hex-1-ynylpurin-9-yl]-2,3-dihydroxycyclopentyl]propanamide is sourced from PubChem (CID 67019346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).