tert-butyl 2-[4-amino-1-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-[tert-butyl(dimethyl)silyl]oxyindole-1-carboxylate

C33H49N7O5Si — CID 140938478

About tert-butyl 2-[4-amino-1-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-[tert-butyl(dimethyl)silyl]oxyindole-1-carboxylate

tert-butyl 2-[4-amino-1-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-[tert-butyl(dimethyl)silyl]oxyindole-1-carboxylate (PubChem CID 140938478) has the molecular formula C33H49N7O5Si and a molecular weight of 651.89 g/mol. Its IUPAC name is tert-butyl 2-[4-amino-1-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-[tert-butyl(dimethyl)silyl]oxyindole-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 2-[4-amino-1-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-[tert-butyl(dimethyl)silyl]oxyindole-1-carboxylate
• PubChem CID: 140938478
• Molecular Formula: C33H49N7O5Si
• Molecular Weight: 651.89 g/mol
• Exact Mass: 651.36
• IUPAC Name: tert-butyl 2-[4-amino-1-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-[tert-butyl(dimethyl)silyl]oxyindole-1-carboxylate
• SMILES: CC(C)(C)OC(=O)NCCCCn1nc(-c2cc3cc(O[Si](C)(C)C(C)(C)C)ccc3n2C(=O)OC(C)(C)C)c2c(N)ncnc21
• InChI: InChI=1S/C33H49N7O5Si/c1-31(2,3)43-29(41)35-16-12-13-17-39-28-25(27(34)36-20-37-28)26(38-39)24-19-21-18-22(45-46(10,11)33(7,8)9)14-15-23(21)40(24)30(42)44-32(4,5)6/h14-15,18-20H,12-13,16-17H2,1-11H3,(H,35,41)(H2,34,36,37)
• InChIKey: ZYPSRPXMVQYJLZ-UHFFFAOYSA-N
• XLogP: 7.50
• TPSA: 148.41 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	651.89
LogP ≤ 5	7.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[4-amino-1-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-[tert-butyl(dimethyl)silyl]oxyindole-1-carboxylate?

The IUPAC name of tert-butyl 2-[4-amino-1-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-[tert-butyl(dimethyl)silyl]oxyindole-1-carboxylate (CID 140938478) is tert-butyl 2-[4-amino-1-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-[tert-butyl(dimethyl)silyl]oxyindole-1-carboxylate.

What is the SMILES notation for tert-butyl 2-[4-amino-1-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-[tert-butyl(dimethyl)silyl]oxyindole-1-carboxylate?

The canonical SMILES for tert-butyl 2-[4-amino-1-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-[tert-butyl(dimethyl)silyl]oxyindole-1-carboxylate is CC(C)(C)OC(=O)NCCCCn1nc(-c2cc3cc(O[Si](C)(C)C(C)(C)C)ccc3n2C(=O)OC(C)(C)C)c2c(N)ncnc21.

What is the InChIKey of tert-butyl 2-[4-amino-1-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-[tert-butyl(dimethyl)silyl]oxyindole-1-carboxylate?

The InChIKey is ZYPSRPXMVQYJLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H49N7O5Si/c1-31(2,3)43-29(41)35-16-12-13-17-39-28-25(27(34)36-20-37-28)26(38-39)24-19-21-18-22(45-46(10,11)33(7,8)9)14-15-23(21)40(24)30(42)44-32(4,5)6/h14-15,18-20H,12-13,16-17H2,1-11H3,(H,35,41)(H2,34,36,37).

What are the key properties of tert-butyl 2-[4-amino-1-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-[tert-butyl(dimethyl)silyl]oxyindole-1-carboxylate?

tert-butyl 2-[4-amino-1-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-[tert-butyl(dimethyl)silyl]oxyindole-1-carboxylate has a molecular weight of 651.89 g/mol, XLogP of 7.50, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[4-amino-1-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-[tert-butyl(dimethyl)silyl]oxyindole-1-carboxylate is sourced from PubChem (CID 140938478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).