9-[(1R,2S,3R,4S)-4-acetamido-2,3-dihydroxycyclopentyl]-6-(benzhydrylamino)-N-[2-[(1-pyridin-2-ylpiperidin-4-yl)carbamoylamino]ethyl]purine-2-carboxamide

C39H45N11O5 — CID 11614692

About 9-[(1R,2S,3R,4S)-4-acetamido-2,3-dihydroxycyclopentyl]-6-(benzhydrylamino)-N-[2-[(1-pyridin-2-ylpiperidin-4-yl)carbamoylamino]ethyl]purine-2-carboxamide

9-[(1R,2S,3R,4S)-4-acetamido-2,3-dihydroxycyclopentyl]-6-(benzhydrylamino)-N-[2-[(1-pyridin-2-ylpiperidin-4-yl)carbamoylamino]ethyl]purine-2-carboxamide (PubChem CID 11614692) has the molecular formula C39H45N11O5 and a molecular weight of 747.86 g/mol. Its IUPAC name is 9-[(1R,2S,3R,4S)-4-acetamido-2,3-dihydroxycyclopentyl]-6-(benzhydrylamino)-N-[2-[(1-pyridin-2-ylpiperidin-4-yl)carbamoylamino]ethyl]purine-2-carboxamide.

Molecular Properties

• Compound Name: 9-[(1R,2S,3R,4S)-4-acetamido-2,3-dihydroxycyclopentyl]-6-(benzhydrylamino)-N-[2-[(1-pyridin-2-ylpiperidin-4-yl)carbamoylamino]ethyl]purine-2-carboxamide
• PubChem CID: 11614692
• Molecular Formula: C39H45N11O5
• Molecular Weight: 747.86 g/mol
• Exact Mass: 747.36
• IUPAC Name: 9-[(1R,2S,3R,4S)-4-acetamido-2,3-dihydroxycyclopentyl]-6-(benzhydrylamino)-N-[2-[(1-pyridin-2-ylpiperidin-4-yl)carbamoylamino]ethyl]purine-2-carboxamide
• SMILES: CC(=O)N[C@H]1C[C@@H](n2cnc3c(NC(c4ccccc4)c4ccccc4)nc(C(=O)NCCNC(=O)NC4CCN(c5ccccn5)CC4)nc32)[C@H](O)[C@@H]1O
• InChI: InChI=1S/C39H45N11O5/c1-24(51)44-28-22-29(34(53)33(28)52)50-23-43-32-35(46-31(25-10-4-2-5-11-25)26-12-6-3-7-13-26)47-36(48-37(32)50)38(54)41-18-19-42-39(55)45-27-15-20-49(21-16-27)30-14-8-9-17-40-30/h2-14,17,23,27-29,31,33-34,52-53H,15-16,18-22H2,1H3,(H,41,54)(H,44,51)(H2,42,45,55)(H,46,47,48)/t28-,29+,33+,34-/m0/s1
• InChIKey: JICLUNSSIZDDBT-MYYPXIOMSA-N
• XLogP: 2.29
• TPSA: 211.55 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	747.86
LogP ≤ 5	2.29
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 9-[(1R,2S,3R,4S)-4-acetamido-2,3-dihydroxycyclopentyl]-6-(benzhydrylamino)-N-[2-[(1-pyridin-2-ylpiperidin-4-yl)carbamoylamino]ethyl]purine-2-carboxamide?

The IUPAC name of 9-[(1R,2S,3R,4S)-4-acetamido-2,3-dihydroxycyclopentyl]-6-(benzhydrylamino)-N-[2-[(1-pyridin-2-ylpiperidin-4-yl)carbamoylamino]ethyl]purine-2-carboxamide (CID 11614692) is 9-[(1R,2S,3R,4S)-4-acetamido-2,3-dihydroxycyclopentyl]-6-(benzhydrylamino)-N-[2-[(1-pyridin-2-ylpiperidin-4-yl)carbamoylamino]ethyl]purine-2-carboxamide.

What is the SMILES notation for 9-[(1R,2S,3R,4S)-4-acetamido-2,3-dihydroxycyclopentyl]-6-(benzhydrylamino)-N-[2-[(1-pyridin-2-ylpiperidin-4-yl)carbamoylamino]ethyl]purine-2-carboxamide?

The canonical SMILES for 9-[(1R,2S,3R,4S)-4-acetamido-2,3-dihydroxycyclopentyl]-6-(benzhydrylamino)-N-[2-[(1-pyridin-2-ylpiperidin-4-yl)carbamoylamino]ethyl]purine-2-carboxamide is CC(=O)N[C@H]1C[C@@H](n2cnc3c(NC(c4ccccc4)c4ccccc4)nc(C(=O)NCCNC(=O)NC4CCN(c5ccccn5)CC4)nc32)[C@H](O)[C@@H]1O.

What is the InChIKey of 9-[(1R,2S,3R,4S)-4-acetamido-2,3-dihydroxycyclopentyl]-6-(benzhydrylamino)-N-[2-[(1-pyridin-2-ylpiperidin-4-yl)carbamoylamino]ethyl]purine-2-carboxamide?

The InChIKey is JICLUNSSIZDDBT-MYYPXIOMSA-N. The full InChI is InChI=1S/C39H45N11O5/c1-24(51)44-28-22-29(34(53)33(28)52)50-23-43-32-35(46-31(25-10-4-2-5-11-25)26-12-6-3-7-13-26)47-36(48-37(32)50)38(54)41-18-19-42-39(55)45-27-15-20-49(21-16-27)30-14-8-9-17-40-30/h2-14,17,23,27-29,31,33-34,52-53H,15-16,18-22H2,1H3,(H,41,54)(H,44,51)(H2,42,45,55)(H,46,47,48)/t28-,29+,33+,34-/m0/s1.

What are the key properties of 9-[(1R,2S,3R,4S)-4-acetamido-2,3-dihydroxycyclopentyl]-6-(benzhydrylamino)-N-[2-[(1-pyridin-2-ylpiperidin-4-yl)carbamoylamino]ethyl]purine-2-carboxamide?

9-[(1R,2S,3R,4S)-4-acetamido-2,3-dihydroxycyclopentyl]-6-(benzhydrylamino)-N-[2-[(1-pyridin-2-ylpiperidin-4-yl)carbamoylamino]ethyl]purine-2-carboxamide has a molecular weight of 747.86 g/mol, XLogP of 2.29, 12 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[(1R,2S,3R,4S)-4-acetamido-2,3-dihydroxycyclopentyl]-6-(benzhydrylamino)-N-[2-[(1-pyridin-2-ylpiperidin-4-yl)carbamoylamino]ethyl]purine-2-carboxamide is sourced from PubChem (CID 11614692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).