tert-butyl 5-[4-amino-3-[4-(phenylcarbamoyl)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]-1-azabicyclo[2.2.1]heptane-2-carboxylate

C29H31N7O3 — CID 138629392

About tert-butyl 5-[4-amino-3-[4-(phenylcarbamoyl)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]-1-azabicyclo[2.2.1]heptane-2-carboxylate

tert-butyl 5-[4-amino-3-[4-(phenylcarbamoyl)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]-1-azabicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 138629392) has the molecular formula C29H31N7O3 and a molecular weight of 525.61 g/mol. Its IUPAC name is tert-butyl 5-[4-amino-3-[4-(phenylcarbamoyl)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]-1-azabicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 5-[4-amino-3-[4-(phenylcarbamoyl)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]-1-azabicyclo[2.2.1]heptane-2-carboxylate
• PubChem CID: 138629392
• Molecular Formula: C29H31N7O3
• Molecular Weight: 525.61 g/mol
• Exact Mass: 525.25
• IUPAC Name: tert-butyl 5-[4-amino-3-[4-(phenylcarbamoyl)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]-1-azabicyclo[2.2.1]heptane-2-carboxylate
• SMILES: CC(C)(C)OC(=O)C1CC2CN1CC2n1nc(-c2ccc(C(=O)Nc3ccccc3)cc2)c2c(N)ncnc21
• InChI: InChI=1S/C29H31N7O3/c1-29(2,3)39-28(38)21-13-19-14-35(21)15-22(19)36-26-23(25(30)31-16-32-26)24(34-36)17-9-11-18(12-10-17)27(37)33-20-7-5-4-6-8-20/h4-12,16,19,21-22H,13-15H2,1-3H3,(H,33,37)(H2,30,31,32)
• InChIKey: RMEVKBCUYXATEZ-UHFFFAOYSA-N
• XLogP: 3.91
• TPSA: 128.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.61
LogP ≤ 5	3.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-[4-amino-3-[4-(phenylcarbamoyl)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]-1-azabicyclo[2.2.1]heptane-2-carboxylate?

The IUPAC name of tert-butyl 5-[4-amino-3-[4-(phenylcarbamoyl)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]-1-azabicyclo[2.2.1]heptane-2-carboxylate (CID 138629392) is tert-butyl 5-[4-amino-3-[4-(phenylcarbamoyl)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]-1-azabicyclo[2.2.1]heptane-2-carboxylate.

What is the SMILES notation for tert-butyl 5-[4-amino-3-[4-(phenylcarbamoyl)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]-1-azabicyclo[2.2.1]heptane-2-carboxylate?

The canonical SMILES for tert-butyl 5-[4-amino-3-[4-(phenylcarbamoyl)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]-1-azabicyclo[2.2.1]heptane-2-carboxylate is CC(C)(C)OC(=O)C1CC2CN1CC2n1nc(-c2ccc(C(=O)Nc3ccccc3)cc2)c2c(N)ncnc21.

What is the InChIKey of tert-butyl 5-[4-amino-3-[4-(phenylcarbamoyl)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]-1-azabicyclo[2.2.1]heptane-2-carboxylate?

The InChIKey is RMEVKBCUYXATEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N7O3/c1-29(2,3)39-28(38)21-13-19-14-35(21)15-22(19)36-26-23(25(30)31-16-32-26)24(34-36)17-9-11-18(12-10-17)27(37)33-20-7-5-4-6-8-20/h4-12,16,19,21-22H,13-15H2,1-3H3,(H,33,37)(H2,30,31,32).

What are the key properties of tert-butyl 5-[4-amino-3-[4-(phenylcarbamoyl)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]-1-azabicyclo[2.2.1]heptane-2-carboxylate?

tert-butyl 5-[4-amino-3-[4-(phenylcarbamoyl)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]-1-azabicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 525.61 g/mol, XLogP of 3.91, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 5-[4-amino-3-[4-(phenylcarbamoyl)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]-1-azabicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 138629392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).