tert-butyl N-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclobutyl]carbamate

C26H28N6O3 — CID 126701846

About tert-butyl N-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclobutyl]carbamate

tert-butyl N-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclobutyl]carbamate (PubChem CID 126701846) has the molecular formula C26H28N6O3 and a molecular weight of 472.55 g/mol. Its IUPAC name is tert-butyl N-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclobutyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclobutyl]carbamate
• PubChem CID: 126701846
• Molecular Formula: C26H28N6O3
• Molecular Weight: 472.55 g/mol
• Exact Mass: 472.22
• IUPAC Name: tert-butyl N-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclobutyl]carbamate
• SMILES: CC(C)(C)OC(=O)NC1CC(n2nc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1
• InChI: InChI=1S/C26H28N6O3/c1-26(2,3)35-25(33)30-17-13-18(14-17)32-24-21(23(27)28-15-29-24)22(31-32)16-9-11-20(12-10-16)34-19-7-5-4-6-8-19/h4-12,15,17-18H,13-14H2,1-3H3,(H,30,33)(H2,27,28,29)
• InChIKey: XBQKZCPENOKDPQ-UHFFFAOYSA-N
• XLogP: 5.10
• TPSA: 117.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	472.55
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclobutyl]carbamate?

The IUPAC name of tert-butyl N-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclobutyl]carbamate (CID 126701846) is tert-butyl N-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclobutyl]carbamate.

What is the SMILES notation for tert-butyl N-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclobutyl]carbamate?

The canonical SMILES for tert-butyl N-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclobutyl]carbamate is CC(C)(C)OC(=O)NC1CC(n2nc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1.

What is the InChIKey of tert-butyl N-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclobutyl]carbamate?

The InChIKey is XBQKZCPENOKDPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N6O3/c1-26(2,3)35-25(33)30-17-13-18(14-17)32-24-21(23(27)28-15-29-24)22(31-32)16-9-11-20(12-10-16)34-19-7-5-4-6-8-19/h4-12,15,17-18H,13-14H2,1-3H3,(H,30,33)(H2,27,28,29).

What are the key properties of tert-butyl N-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclobutyl]carbamate?

tert-butyl N-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclobutyl]carbamate has a molecular weight of 472.55 g/mol, XLogP of 5.10, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclobutyl]carbamate is sourced from PubChem (CID 126701846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).