N-[(1S,2R,3S,4R)-4-[6-(2,2-diphenylethylamino)-2-[2-[(1-pyridin-2-ylpiperidin-4-yl)carbamoylamino]ethylamino]purin-9-yl]-2,3-dihydroxycyclopentyl]propanamide

C40H49N11O4 — CID 66630611

About N-[(1S,2R,3S,4R)-4-[6-(2,2-diphenylethylamino)-2-[2-[(1-pyridin-2-ylpiperidin-4-yl)carbamoylamino]ethylamino]purin-9-yl]-2,3-dihydroxycyclopentyl]propanamide

N-[(1S,2R,3S,4R)-4-[6-(2,2-diphenylethylamino)-2-[2-[(1-pyridin-2-ylpiperidin-4-yl)carbamoylamino]ethylamino]purin-9-yl]-2,3-dihydroxycyclopentyl]propanamide (PubChem CID 66630611) has the molecular formula C40H49N11O4 and a molecular weight of 747.91 g/mol. Its IUPAC name is N-[(1S,2R,3S,4R)-4-[6-(2,2-diphenylethylamino)-2-[2-[(1-pyridin-2-ylpiperidin-4-yl)carbamoylamino]ethylamino]purin-9-yl]-2,3-dihydroxycyclopentyl]propanamide.

Molecular Properties

• Compound Name: N-[(1S,2R,3S,4R)-4-[6-(2,2-diphenylethylamino)-2-[2-[(1-pyridin-2-ylpiperidin-4-yl)carbamoylamino]ethylamino]purin-9-yl]-2,3-dihydroxycyclopentyl]propanamide
• PubChem CID: 66630611
• Molecular Formula: C40H49N11O4
• Molecular Weight: 747.91 g/mol
• Exact Mass: 747.40
• IUPAC Name: N-[(1S,2R,3S,4R)-4-[6-(2,2-diphenylethylamino)-2-[2-[(1-pyridin-2-ylpiperidin-4-yl)carbamoylamino]ethylamino]purin-9-yl]-2,3-dihydroxycyclopentyl]propanamide
• SMILES: CCC(=O)N[C@H]1C[C@@H](n2cnc3c(NCC(c4ccccc4)c4ccccc4)nc(NCCNC(=O)NC4CCN(c5ccccn5)CC4)nc32)[C@H](O)[C@@H]1O
• InChI: InChI=1S/C40H49N11O4/c1-2-33(52)47-30-23-31(36(54)35(30)53)51-25-45-34-37(44-24-29(26-11-5-3-6-12-26)27-13-7-4-8-14-27)48-39(49-38(34)51)42-19-20-43-40(55)46-28-16-21-50(22-17-28)32-15-9-10-18-41-32/h3-15,18,25,28-31,35-36,53-54H,2,16-17,19-24H2,1H3,(H,47,52)(H2,43,46,55)(H2,42,44,48,49)/t30-,31+,35+,36-/m0/s1
• InChIKey: NBCMLBBZGHUMFE-HVMLIZDRSA-N
• XLogP: 3.41
• TPSA: 194.48 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 12
• Rotatable Bonds: 14
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	747.91
LogP ≤ 5	3.41
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(1S,2R,3S,4R)-4-[6-(2,2-diphenylethylamino)-2-[2-[(1-pyridin-2-ylpiperidin-4-yl)carbamoylamino]ethylamino]purin-9-yl]-2,3-dihydroxycyclopentyl]propanamide?

The IUPAC name of N-[(1S,2R,3S,4R)-4-[6-(2,2-diphenylethylamino)-2-[2-[(1-pyridin-2-ylpiperidin-4-yl)carbamoylamino]ethylamino]purin-9-yl]-2,3-dihydroxycyclopentyl]propanamide (CID 66630611) is N-[(1S,2R,3S,4R)-4-[6-(2,2-diphenylethylamino)-2-[2-[(1-pyridin-2-ylpiperidin-4-yl)carbamoylamino]ethylamino]purin-9-yl]-2,3-dihydroxycyclopentyl]propanamide.

What is the SMILES notation for N-[(1S,2R,3S,4R)-4-[6-(2,2-diphenylethylamino)-2-[2-[(1-pyridin-2-ylpiperidin-4-yl)carbamoylamino]ethylamino]purin-9-yl]-2,3-dihydroxycyclopentyl]propanamide?

The canonical SMILES for N-[(1S,2R,3S,4R)-4-[6-(2,2-diphenylethylamino)-2-[2-[(1-pyridin-2-ylpiperidin-4-yl)carbamoylamino]ethylamino]purin-9-yl]-2,3-dihydroxycyclopentyl]propanamide is CCC(=O)N[C@H]1C[C@@H](n2cnc3c(NCC(c4ccccc4)c4ccccc4)nc(NCCNC(=O)NC4CCN(c5ccccn5)CC4)nc32)[C@H](O)[C@@H]1O.

What is the InChIKey of N-[(1S,2R,3S,4R)-4-[6-(2,2-diphenylethylamino)-2-[2-[(1-pyridin-2-ylpiperidin-4-yl)carbamoylamino]ethylamino]purin-9-yl]-2,3-dihydroxycyclopentyl]propanamide?

The InChIKey is NBCMLBBZGHUMFE-HVMLIZDRSA-N. The full InChI is InChI=1S/C40H49N11O4/c1-2-33(52)47-30-23-31(36(54)35(30)53)51-25-45-34-37(44-24-29(26-11-5-3-6-12-26)27-13-7-4-8-14-27)48-39(49-38(34)51)42-19-20-43-40(55)46-28-16-21-50(22-17-28)32-15-9-10-18-41-32/h3-15,18,25,28-31,35-36,53-54H,2,16-17,19-24H2,1H3,(H,47,52)(H2,43,46,55)(H2,42,44,48,49)/t30-,31+,35+,36-/m0/s1.

What are the key properties of N-[(1S,2R,3S,4R)-4-[6-(2,2-diphenylethylamino)-2-[2-[(1-pyridin-2-ylpiperidin-4-yl)carbamoylamino]ethylamino]purin-9-yl]-2,3-dihydroxycyclopentyl]propanamide?

N-[(1S,2R,3S,4R)-4-[6-(2,2-diphenylethylamino)-2-[2-[(1-pyridin-2-ylpiperidin-4-yl)carbamoylamino]ethylamino]purin-9-yl]-2,3-dihydroxycyclopentyl]propanamide has a molecular weight of 747.91 g/mol, XLogP of 3.41, 14 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S,2R,3S,4R)-4-[6-(2,2-diphenylethylamino)-2-[2-[(1-pyridin-2-ylpiperidin-4-yl)carbamoylamino]ethylamino]purin-9-yl]-2,3-dihydroxycyclopentyl]propanamide is sourced from PubChem (CID 66630611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).