Tert-butyl N-[1-[(3aR,4R,6R,6aR)-6-ethyl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-6-iodopyrazolo[5,4-d]pyrimidin-4-yl]-N-cyclopentylcarbamate;tert-butyl N-[1-[(3aR,4R,6R,6aR)-6-ethyl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-6-[3-(oxan-2-yloxy)prop-1-ynyl]pyrazolo[5,4-d]pyrimidin-4-yl]-N-cyclopentylcarbamate

C₅₆H₇₉IN₁₀O₁₂ — CID 158318793

About Tert-butyl N-[1-[(3aR,4R,6R,6aR)-6-ethyl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-6-iodopyrazolo[5,4-d]pyrimidin-4-yl]-N-cyclopentylcarbamate;tert-butyl N-[1-[(3aR,4R,6R,6aR)-6-ethyl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-6-[3-(oxan-2-yloxy)prop-1-ynyl]pyrazolo[5,4-d]pyrimidin-4-yl]-N-cyclopentylcarbamate

Tert-butyl N-[1-[(3aR,4R,6R,6aR)-6-ethyl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-6-iodopyrazolo[5,4-d]pyrimidin-4-yl]-N-cyclopentylcarbamate;tert-butyl N-[1-[(3aR,4R,6R,6aR)-6-ethyl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-6-[3-(oxan-2-yloxy)prop-1-ynyl]pyrazolo[5,4-d]pyrimidin-4-yl]-N-cyclopentylcarbamate (PubChem CID 158318793) has the molecular formula C₅₆H₇₉IN₁₀O₁₂ and a molecular weight of 1211.21 g/mol. Its IUPAC name is tert-butyl N-[1-[(3aR,4R,6R,6aR)-6-ethyl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-6-iodopyrazolo[5,4-d]pyrimidin-4-yl]-N-cyclopentylcarbamate;tert-butyl N-[1-[(3aR,4R,6R,6aR)-6-ethyl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-6-[3-(oxan-2-yloxy)prop-1-ynyl]pyrazolo[5,4-d]pyrimidin-4-yl]-N-cyclopentylcarbamate.

Molecular Properties

• Compound Name: Tert-butyl N-[1-[(3aR,4R,6R,6aR)-6-ethyl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-6-iodopyrazolo[5,4-d]pyrimidin-4-yl]-N-cyclopentylcarbamate;tert-butyl N-[1-[(3aR,4R,6R,6aR)-6-ethyl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-6-[3-(oxan-2-yloxy)prop-1-ynyl]pyrazolo[5,4-d]pyrimidin-4-yl]-N-cyclopentylcarbamate
• PubChem CID: 158318793
• Molecular Formula: C₅₆H₇₉IN₁₀O₁₂
• Molecular Weight: 1211.21 g/mol
• Exact Mass: 1210.49
• IUPAC Name: tert-butyl N-[1-[(3aR,4R,6R,6aR)-6-ethyl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-6-iodopyrazolo[5,4-d]pyrimidin-4-yl]-N-cyclopentylcarbamate;tert-butyl N-[1-[(3aR,4R,6R,6aR)-6-ethyl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-6-[3-(oxan-2-yloxy)prop-1-ynyl]pyrazolo[5,4-d]pyrimidin-4-yl]-N-cyclopentylcarbamate
• SMILES: CC[C@H]1O[C@@H](n2ncc3c(N(C(=O)OC(C)(C)C)C4CCCC4)nc(C#CCOC4CCCCO4)nc32)[C@@H]2OC(C)(C)O[C@@H]21.CC[C@H]1O[C@@H](n2ncc3c(N(C(=O)OC(C)(C)C)C4CCCC4)nc(I)nc32)[C@@H]2OC(C)(C)O[C@@H]21
• InChI: InChI=1S/C32H45N5O7.C24H34IN5O5/c1-7-22-25-26(43-32(5,6)42-25)29(41-22)37-28-21(19-33-37)27(36(20-13-8-9-14-20)30(38)44-31(2,3)4)34-23(35-28)15-12-18-40-24-16-10-11-17-39-24;1-7-15-16-17(34-24(5,6)33-16)20(32-15)30-19-14(12-26-30)18(27-21(25)28-19)29(13-10-8-9-11-13)22(31)35-23(2,3)4/h19-20,22,24-26,29H,7-11,13-14,16-18H2,1-6H3;12-13,15-17,20H,7-11H2,1-6H3/t22-,24?,25-,26-,29-;15-,16-,17-,20-/m11/s1
• InChIKey: GOOYGIGKNHOBEJ-UJKRIJTQSA-N
• XLogP: 10.18
• TPSA: 220.12 Ų
• H-Bond Acceptors: 20
• Rotatable Bonds: 10
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1211.21
LogP ≤ 5	10.18
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of Tert-butyl N-[1-[(3aR,4R,6R,6aR)-6-ethyl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-6-iodopyrazolo[5,4-d]pyrimidin-4-yl]-N-cyclopentylcarbamate;tert-butyl N-[1-[(3aR,4R,6R,6aR)-6-ethyl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-6-[3-(oxan-2-yloxy)prop-1-ynyl]pyrazolo[5,4-d]pyrimidin-4-yl]-N-cyclopentylcarbamate?

The IUPAC name of Tert-butyl N-[1-[(3aR,4R,6R,6aR)-6-ethyl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-6-iodopyrazolo[5,4-d]pyrimidin-4-yl]-N-cyclopentylcarbamate;tert-butyl N-[1-[(3aR,4R,6R,6aR)-6-ethyl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-6-[3-(oxan-2-yloxy)prop-1-ynyl]pyrazolo[5,4-d]pyrimidin-4-yl]-N-cyclopentylcarbamate (CID 158318793) is tert-butyl N-[1-[(3aR,4R,6R,6aR)-6-ethyl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-6-iodopyrazolo[5,4-d]pyrimidin-4-yl]-N-cyclopentylcarbamate;tert-butyl N-[1-[(3aR,4R,6R,6aR)-6-ethyl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-6-[3-(oxan-2-yloxy)prop-1-ynyl]pyrazolo[5,4-d]pyrimidin-4-yl]-N-cyclopentylcarbamate.

What is the SMILES notation for Tert-butyl N-[1-[(3aR,4R,6R,6aR)-6-ethyl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-6-iodopyrazolo[5,4-d]pyrimidin-4-yl]-N-cyclopentylcarbamate;tert-butyl N-[1-[(3aR,4R,6R,6aR)-6-ethyl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-6-[3-(oxan-2-yloxy)prop-1-ynyl]pyrazolo[5,4-d]pyrimidin-4-yl]-N-cyclopentylcarbamate?

The canonical SMILES for Tert-butyl N-[1-[(3aR,4R,6R,6aR)-6-ethyl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-6-iodopyrazolo[5,4-d]pyrimidin-4-yl]-N-cyclopentylcarbamate;tert-butyl N-[1-[(3aR,4R,6R,6aR)-6-ethyl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-6-[3-(oxan-2-yloxy)prop-1-ynyl]pyrazolo[5,4-d]pyrimidin-4-yl]-N-cyclopentylcarbamate is CC[C@H]1O[C@@H](n2ncc3c(N(C(=O)OC(C)(C)C)C4CCCC4)nc(C#CCOC4CCCCO4)nc32)[C@@H]2OC(C)(C)O[C@@H]21.CC[C@H]1O[C@@H](n2ncc3c(N(C(=O)OC(C)(C)C)C4CCCC4)nc(I)nc32)[C@@H]2OC(C)(C)O[C@@H]21.

What is the InChIKey of Tert-butyl N-[1-[(3aR,4R,6R,6aR)-6-ethyl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-6-iodopyrazolo[5,4-d]pyrimidin-4-yl]-N-cyclopentylcarbamate;tert-butyl N-[1-[(3aR,4R,6R,6aR)-6-ethyl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-6-[3-(oxan-2-yloxy)prop-1-ynyl]pyrazolo[5,4-d]pyrimidin-4-yl]-N-cyclopentylcarbamate?

The InChIKey is GOOYGIGKNHOBEJ-UJKRIJTQSA-N. The full InChI is InChI=1S/C32H45N5O7.C24H34IN5O5/c1-7-22-25-26(43-32(5,6)42-25)29(41-22)37-28-21(19-33-37)27(36(20-13-8-9-14-20)30(38)44-31(2,3)4)34-23(35-28)15-12-18-40-24-16-10-11-17-39-24;1-7-15-16-17(34-24(5,6)33-16)20(32-15)30-19-14(12-26-30)18(27-21(25)28-19)29(13-10-8-9-11-13)22(31)35-23(2,3)4/h19-20,22,24-26,29H,7-11,13-14,16-18H2,1-6H3;12-13,15-17,20H,7-11H2,1-6H3/t22-,24?,25-,26-,29-;15-,16-,17-,20-/m11/s1.

What are the key properties of Tert-butyl N-[1-[(3aR,4R,6R,6aR)-6-ethyl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-6-iodopyrazolo[5,4-d]pyrimidin-4-yl]-N-cyclopentylcarbamate;tert-butyl N-[1-[(3aR,4R,6R,6aR)-6-ethyl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-6-[3-(oxan-2-yloxy)prop-1-ynyl]pyrazolo[5,4-d]pyrimidin-4-yl]-N-cyclopentylcarbamate?

Tert-butyl N-[1-[(3aR,4R,6R,6aR)-6-ethyl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-6-iodopyrazolo[5,4-d]pyrimidin-4-yl]-N-cyclopentylcarbamate;tert-butyl N-[1-[(3aR,4R,6R,6aR)-6-ethyl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-6-[3-(oxan-2-yloxy)prop-1-ynyl]pyrazolo[5,4-d]pyrimidin-4-yl]-N-cyclopentylcarbamate has a molecular weight of 1211.21 g/mol, XLogP of 10.18, 10 rotatable bonds, 0 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for Tert-butyl N-[1-[(3aR,4R,6R,6aR)-6-ethyl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-6-iodopyrazolo[5,4-d]pyrimidin-4-yl]-N-cyclopentylcarbamate;tert-butyl N-[1-[(3aR,4R,6R,6aR)-6-ethyl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-6-[3-(oxan-2-yloxy)prop-1-ynyl]pyrazolo[5,4-d]pyrimidin-4-yl]-N-cyclopentylcarbamate is sourced from PubChem (CID 158318793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 158318793 — identifiers, structure, computed properties (public domain)

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