tert-butyl 3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-cyclopropyl-6-(4-nitrophenyl)pyrazolo[3,4-d]pyrimidine-1-carboxylate

C29H36N6O8 — CID 90421372

About tert-butyl 3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-cyclopropyl-6-(4-nitrophenyl)pyrazolo[3,4-d]pyrimidine-1-carboxylate

tert-butyl 3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-cyclopropyl-6-(4-nitrophenyl)pyrazolo[3,4-d]pyrimidine-1-carboxylate (PubChem CID 90421372) has the molecular formula C29H36N6O8 and a molecular weight of 596.64 g/mol. Its IUPAC name is tert-butyl 3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-cyclopropyl-6-(4-nitrophenyl)pyrazolo[3,4-d]pyrimidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-cyclopropyl-6-(4-nitrophenyl)pyrazolo[3,4-d]pyrimidine-1-carboxylate
• PubChem CID: 90421372
• Molecular Formula: C29H36N6O8
• Molecular Weight: 596.64 g/mol
• Exact Mass: 596.26
• IUPAC Name: tert-butyl 3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-cyclopropyl-6-(4-nitrophenyl)pyrazolo[3,4-d]pyrimidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)c1nn(C(=O)OC(C)(C)C)c2nc(-c3ccc([N+](=O)[O-])cc3)nc(C3CC3)c12
• InChI: InChI=1S/C29H36N6O8/c1-27(2,3)41-24(36)33(25(37)42-28(4,5)6)23-19-20(16-10-11-16)30-21(17-12-14-18(15-13-17)35(39)40)31-22(19)34(32-23)26(38)43-29(7,8)9/h12-16H,10-11H2,1-9H3
• InChIKey: SAFJLIJWLKUWBC-UHFFFAOYSA-N
• XLogP: 6.74
• TPSA: 168.88 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 4
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	596.64
LogP ≤ 5	6.74
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-cyclopropyl-6-(4-nitrophenyl)pyrazolo[3,4-d]pyrimidine-1-carboxylate?

The IUPAC name of tert-butyl 3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-cyclopropyl-6-(4-nitrophenyl)pyrazolo[3,4-d]pyrimidine-1-carboxylate (CID 90421372) is tert-butyl 3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-cyclopropyl-6-(4-nitrophenyl)pyrazolo[3,4-d]pyrimidine-1-carboxylate.

What is the SMILES notation for tert-butyl 3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-cyclopropyl-6-(4-nitrophenyl)pyrazolo[3,4-d]pyrimidine-1-carboxylate?

The canonical SMILES for tert-butyl 3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-cyclopropyl-6-(4-nitrophenyl)pyrazolo[3,4-d]pyrimidine-1-carboxylate is CC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)c1nn(C(=O)OC(C)(C)C)c2nc(-c3ccc([N+](=O)[O-])cc3)nc(C3CC3)c12.

What is the InChIKey of tert-butyl 3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-cyclopropyl-6-(4-nitrophenyl)pyrazolo[3,4-d]pyrimidine-1-carboxylate?

The InChIKey is SAFJLIJWLKUWBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N6O8/c1-27(2,3)41-24(36)33(25(37)42-28(4,5)6)23-19-20(16-10-11-16)30-21(17-12-14-18(15-13-17)35(39)40)31-22(19)34(32-23)26(38)43-29(7,8)9/h12-16H,10-11H2,1-9H3.

What are the key properties of tert-butyl 3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-cyclopropyl-6-(4-nitrophenyl)pyrazolo[3,4-d]pyrimidine-1-carboxylate?

tert-butyl 3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-cyclopropyl-6-(4-nitrophenyl)pyrazolo[3,4-d]pyrimidine-1-carboxylate has a molecular weight of 596.64 g/mol, XLogP of 6.74, 4 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-cyclopropyl-6-(4-nitrophenyl)pyrazolo[3,4-d]pyrimidine-1-carboxylate is sourced from PubChem (CID 90421372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).