tert-butyl N-[2-[4-[4-amino-3-(4-fluoro-3-nitrophenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]ethyl]carbamate

C23H29FN8O4 — CID 78243757

About tert-butyl N-[2-[4-[4-amino-3-(4-fluoro-3-nitrophenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]ethyl]carbamate

tert-butyl N-[2-[4-[4-amino-3-(4-fluoro-3-nitrophenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]ethyl]carbamate (PubChem CID 78243757) has the molecular formula C23H29FN8O4 and a molecular weight of 500.54 g/mol. Its IUPAC name is tert-butyl N-[2-[4-[4-amino-3-(4-fluoro-3-nitrophenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]ethyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[2-[4-[4-amino-3-(4-fluoro-3-nitrophenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]ethyl]carbamate
• PubChem CID: 78243757
• Molecular Formula: C23H29FN8O4
• Molecular Weight: 500.54 g/mol
• Exact Mass: 500.23
• IUPAC Name: tert-butyl N-[2-[4-[4-amino-3-(4-fluoro-3-nitrophenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]ethyl]carbamate
• SMILES: CC(C)(C)OC(=O)NCCN1CCC(n2nc(-c3ccc(F)c([N+](=O)[O-])c3)c3c(N)ncnc32)CC1
• InChI: InChI=1S/C23H29FN8O4/c1-23(2,3)36-22(33)26-8-11-30-9-6-15(7-10-30)31-21-18(20(25)27-13-28-21)19(29-31)14-4-5-16(24)17(12-14)32(34)35/h4-5,12-13,15H,6-11H2,1-3H3,(H,26,33)(H2,25,27,28)
• InChIKey: ZPSJHVUAEBBOCN-UHFFFAOYSA-N
• XLogP: 3.28
• TPSA: 154.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.54
LogP ≤ 5	3.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'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 N-[2-[4-[4-amino-3-(4-fluoro-3-nitrophenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]ethyl]carbamate?

The IUPAC name of tert-butyl N-[2-[4-[4-amino-3-(4-fluoro-3-nitrophenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]ethyl]carbamate (CID 78243757) is tert-butyl N-[2-[4-[4-amino-3-(4-fluoro-3-nitrophenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]ethyl]carbamate.

What is the SMILES notation for tert-butyl N-[2-[4-[4-amino-3-(4-fluoro-3-nitrophenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]ethyl]carbamate?

The canonical SMILES for tert-butyl N-[2-[4-[4-amino-3-(4-fluoro-3-nitrophenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]ethyl]carbamate is CC(C)(C)OC(=O)NCCN1CCC(n2nc(-c3ccc(F)c([N+](=O)[O-])c3)c3c(N)ncnc32)CC1.

What is the InChIKey of tert-butyl N-[2-[4-[4-amino-3-(4-fluoro-3-nitrophenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]ethyl]carbamate?

The InChIKey is ZPSJHVUAEBBOCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29FN8O4/c1-23(2,3)36-22(33)26-8-11-30-9-6-15(7-10-30)31-21-18(20(25)27-13-28-21)19(29-31)14-4-5-16(24)17(12-14)32(34)35/h4-5,12-13,15H,6-11H2,1-3H3,(H,26,33)(H2,25,27,28).

What are the key properties of tert-butyl N-[2-[4-[4-amino-3-(4-fluoro-3-nitrophenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]ethyl]carbamate?

tert-butyl N-[2-[4-[4-amino-3-(4-fluoro-3-nitrophenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]ethyl]carbamate has a molecular weight of 500.54 g/mol, XLogP of 3.28, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[2-[4-[4-amino-3-(4-fluoro-3-nitrophenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]ethyl]carbamate is sourced from PubChem (CID 78243757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).