Tert-butyl N-[9-[[2-(6-chloro-5-fluoro-2-pyridinyl)-5-[3-(2,2-difluoro-1-hydroxyethyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-4-pyridinyl]methyl]purin-6-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

C₃₈H₄₇ClF₃N₉O₇ — CID 156637854

About Tert-butyl N-[9-[[2-(6-chloro-5-fluoro-2-pyridinyl)-5-[3-(2,2-difluoro-1-hydroxyethyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-4-pyridinyl]methyl]purin-6-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

Tert-butyl N-[9-[[2-(6-chloro-5-fluoro-2-pyridinyl)-5-[3-(2,2-difluoro-1-hydroxyethyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-4-pyridinyl]methyl]purin-6-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (PubChem CID 156637854) has the molecular formula C₃₈H₄₇ClF₃N₉O₇ and a molecular weight of 834.30 g/mol. Its IUPAC name is tert-butyl N-[9-[[2-(6-chloro-5-fluoro-2-pyridinyl)-5-[3-(2,2-difluoro-1-hydroxyethyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-4-pyridinyl]methyl]purin-6-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.

Molecular Properties

• Compound Name: Tert-butyl N-[9-[[2-(6-chloro-5-fluoro-2-pyridinyl)-5-[3-(2,2-difluoro-1-hydroxyethyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-4-pyridinyl]methyl]purin-6-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
• PubChem CID: 156637854
• Molecular Formula: C₃₈H₄₇ClF₃N₉O₇
• Molecular Weight: 834.30 g/mol
• Exact Mass: 833.32
• IUPAC Name: tert-butyl N-[9-[[2-(6-chloro-5-fluoro-2-pyridinyl)-5-[3-(2,2-difluoro-1-hydroxyethyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-4-pyridinyl]methyl]purin-6-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
• SMILES: CC(C)(C)OC(=O)NC1(C(O)C(F)F)CCCN(c2cnc(-c3ccc(F)c(Cl)n3)cc2Cn2cnc3c(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)ncnc32)C1
• InChI: InChI=1S/C38H47ClF3N9O7/c1-35(2,3)56-32(53)48-38(27(52)29(41)42)13-10-14-49(18-38)25-16-43-24(23-12-11-22(40)28(39)47-23)15-21(25)17-50-20-46-26-30(50)44-19-45-31(26)51(33(54)57-36(4,5)6)34(55)58-37(7,8)9/h11-12,15-16,19-20,27,29,52H,10,13-14,17-18H2,1-9H3,(H,48,53)
• InChIKey: MXHVARGGCUJVBP-UHFFFAOYSA-N
• XLogP: 7.29
• TPSA: 187.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 8
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	834.30
LogP ≤ 5	7.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of Tert-butyl N-[9-[[2-(6-chloro-5-fluoro-2-pyridinyl)-5-[3-(2,2-difluoro-1-hydroxyethyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-4-pyridinyl]methyl]purin-6-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?

The IUPAC name of Tert-butyl N-[9-[[2-(6-chloro-5-fluoro-2-pyridinyl)-5-[3-(2,2-difluoro-1-hydroxyethyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-4-pyridinyl]methyl]purin-6-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (CID 156637854) is tert-butyl N-[9-[[2-(6-chloro-5-fluoro-2-pyridinyl)-5-[3-(2,2-difluoro-1-hydroxyethyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-4-pyridinyl]methyl]purin-6-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.

What is the SMILES notation for Tert-butyl N-[9-[[2-(6-chloro-5-fluoro-2-pyridinyl)-5-[3-(2,2-difluoro-1-hydroxyethyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-4-pyridinyl]methyl]purin-6-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?

The canonical SMILES for Tert-butyl N-[9-[[2-(6-chloro-5-fluoro-2-pyridinyl)-5-[3-(2,2-difluoro-1-hydroxyethyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-4-pyridinyl]methyl]purin-6-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is CC(C)(C)OC(=O)NC1(C(O)C(F)F)CCCN(c2cnc(-c3ccc(F)c(Cl)n3)cc2Cn2cnc3c(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)ncnc32)C1.

What is the InChIKey of Tert-butyl N-[9-[[2-(6-chloro-5-fluoro-2-pyridinyl)-5-[3-(2,2-difluoro-1-hydroxyethyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-4-pyridinyl]methyl]purin-6-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?

The InChIKey is MXHVARGGCUJVBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H47ClF3N9O7/c1-35(2,3)56-32(53)48-38(27(52)29(41)42)13-10-14-49(18-38)25-16-43-24(23-12-11-22(40)28(39)47-23)15-21(25)17-50-20-46-26-30(50)44-19-45-31(26)51(33(54)57-36(4,5)6)34(55)58-37(7,8)9/h11-12,15-16,19-20,27,29,52H,10,13-14,17-18H2,1-9H3,(H,48,53).

What are the key properties of Tert-butyl N-[9-[[2-(6-chloro-5-fluoro-2-pyridinyl)-5-[3-(2,2-difluoro-1-hydroxyethyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-4-pyridinyl]methyl]purin-6-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?

Tert-butyl N-[9-[[2-(6-chloro-5-fluoro-2-pyridinyl)-5-[3-(2,2-difluoro-1-hydroxyethyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-4-pyridinyl]methyl]purin-6-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate has a molecular weight of 834.30 g/mol, XLogP of 7.29, 8 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for Tert-butyl N-[9-[[2-(6-chloro-5-fluoro-2-pyridinyl)-5-[3-(2,2-difluoro-1-hydroxyethyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-4-pyridinyl]methyl]purin-6-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is sourced from PubChem (CID 156637854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 156637854 — identifiers, structure, computed properties (public domain)

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