methyl 4-[3-[9-[(2R,4R,5S)-5-(ethylcarbamoyl)-4-hydroxyoxolan-2-yl]-6-[(1-methylpyrrol-2-yl)methylamino]purin-2-yl]prop-2-ynyl]piperidine-1-carboxylate

C28H36N8O5 — CID 71150976

About methyl 4-[3-[9-[(2R,4R,5S)-5-(ethylcarbamoyl)-4-hydroxyoxolan-2-yl]-6-[(1-methylpyrrol-2-yl)methylamino]purin-2-yl]prop-2-ynyl]piperidine-1-carboxylate

methyl 4-[3-[9-[(2R,4R,5S)-5-(ethylcarbamoyl)-4-hydroxyoxolan-2-yl]-6-[(1-methylpyrrol-2-yl)methylamino]purin-2-yl]prop-2-ynyl]piperidine-1-carboxylate (PubChem CID 71150976) has the molecular formula C28H36N8O5 and a molecular weight of 564.65 g/mol. Its IUPAC name is methyl 4-[3-[9-[(2R,4R,5S)-5-(ethylcarbamoyl)-4-hydroxyoxolan-2-yl]-6-[(1-methylpyrrol-2-yl)methylamino]purin-2-yl]prop-2-ynyl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: methyl 4-[3-[9-[(2R,4R,5S)-5-(ethylcarbamoyl)-4-hydroxyoxolan-2-yl]-6-[(1-methylpyrrol-2-yl)methylamino]purin-2-yl]prop-2-ynyl]piperidine-1-carboxylate
• PubChem CID: 71150976
• Molecular Formula: C28H36N8O5
• Molecular Weight: 564.65 g/mol
• Exact Mass: 564.28
• IUPAC Name: methyl 4-[3-[9-[(2R,4R,5S)-5-(ethylcarbamoyl)-4-hydroxyoxolan-2-yl]-6-[(1-methylpyrrol-2-yl)methylamino]purin-2-yl]prop-2-ynyl]piperidine-1-carboxylate
• SMILES: CCNC(=O)[C@H]1O[C@@H](n2cnc3c(NCc4cccn4C)nc(C#CCC4CCN(C(=O)OC)CC4)nc32)C[C@H]1O
• InChI: InChI=1S/C28H36N8O5/c1-4-29-27(38)24-20(37)15-22(41-24)36-17-31-23-25(30-16-19-8-6-12-34(19)2)32-21(33-26(23)36)9-5-7-18-10-13-35(14-11-18)28(39)40-3/h6,8,12,17-18,20,22,24,37H,4,7,10-11,13-16H2,1-3H3,(H,29,38)(H,30,32,33)/t20-,22-,24+/m1/s1
• InChIKey: FYZRILXHIAOVTI-BKULYWANSA-N
• XLogP: 1.78
• TPSA: 148.66 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	564.65
LogP ≤ 5	1.78
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-[9-[(2R,4R,5S)-5-(ethylcarbamoyl)-4-hydroxyoxolan-2-yl]-6-[(1-methylpyrrol-2-yl)methylamino]purin-2-yl]prop-2-ynyl]piperidine-1-carboxylate?

The IUPAC name of methyl 4-[3-[9-[(2R,4R,5S)-5-(ethylcarbamoyl)-4-hydroxyoxolan-2-yl]-6-[(1-methylpyrrol-2-yl)methylamino]purin-2-yl]prop-2-ynyl]piperidine-1-carboxylate (CID 71150976) is methyl 4-[3-[9-[(2R,4R,5S)-5-(ethylcarbamoyl)-4-hydroxyoxolan-2-yl]-6-[(1-methylpyrrol-2-yl)methylamino]purin-2-yl]prop-2-ynyl]piperidine-1-carboxylate.

What is the SMILES notation for methyl 4-[3-[9-[(2R,4R,5S)-5-(ethylcarbamoyl)-4-hydroxyoxolan-2-yl]-6-[(1-methylpyrrol-2-yl)methylamino]purin-2-yl]prop-2-ynyl]piperidine-1-carboxylate?

The canonical SMILES for methyl 4-[3-[9-[(2R,4R,5S)-5-(ethylcarbamoyl)-4-hydroxyoxolan-2-yl]-6-[(1-methylpyrrol-2-yl)methylamino]purin-2-yl]prop-2-ynyl]piperidine-1-carboxylate is CCNC(=O)[C@H]1O[C@@H](n2cnc3c(NCc4cccn4C)nc(C#CCC4CCN(C(=O)OC)CC4)nc32)C[C@H]1O.

What is the InChIKey of methyl 4-[3-[9-[(2R,4R,5S)-5-(ethylcarbamoyl)-4-hydroxyoxolan-2-yl]-6-[(1-methylpyrrol-2-yl)methylamino]purin-2-yl]prop-2-ynyl]piperidine-1-carboxylate?

The InChIKey is FYZRILXHIAOVTI-BKULYWANSA-N. The full InChI is InChI=1S/C28H36N8O5/c1-4-29-27(38)24-20(37)15-22(41-24)36-17-31-23-25(30-16-19-8-6-12-34(19)2)32-21(33-26(23)36)9-5-7-18-10-13-35(14-11-18)28(39)40-3/h6,8,12,17-18,20,22,24,37H,4,7,10-11,13-16H2,1-3H3,(H,29,38)(H,30,32,33)/t20-,22-,24+/m1/s1.

What are the key properties of methyl 4-[3-[9-[(2R,4R,5S)-5-(ethylcarbamoyl)-4-hydroxyoxolan-2-yl]-6-[(1-methylpyrrol-2-yl)methylamino]purin-2-yl]prop-2-ynyl]piperidine-1-carboxylate?

methyl 4-[3-[9-[(2R,4R,5S)-5-(ethylcarbamoyl)-4-hydroxyoxolan-2-yl]-6-[(1-methylpyrrol-2-yl)methylamino]purin-2-yl]prop-2-ynyl]piperidine-1-carboxylate has a molecular weight of 564.65 g/mol, XLogP of 1.78, 7 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[3-[9-[(2R,4R,5S)-5-(ethylcarbamoyl)-4-hydroxyoxolan-2-yl]-6-[(1-methylpyrrol-2-yl)methylamino]purin-2-yl]prop-2-ynyl]piperidine-1-carboxylate is sourced from PubChem (CID 71150976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).