cyclohexyl 3-[4-amino-3-[4-(2-fluoro-3-methoxyphenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]-4-nitrobenzoate

C31H27FN6O6 — CID 175239546

About cyclohexyl 3-[4-amino-3-[4-(2-fluoro-3-methoxyphenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]-4-nitrobenzoate

cyclohexyl 3-[4-amino-3-[4-(2-fluoro-3-methoxyphenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]-4-nitrobenzoate (PubChem CID 175239546) has the molecular formula C31H27FN6O6 and a molecular weight of 598.59 g/mol. Its IUPAC name is cyclohexyl 3-[4-amino-3-[4-(2-fluoro-3-methoxyphenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]-4-nitrobenzoate.

Molecular Properties

• Compound Name: cyclohexyl 3-[4-amino-3-[4-(2-fluoro-3-methoxyphenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]-4-nitrobenzoate
• PubChem CID: 175239546
• Molecular Formula: C31H27FN6O6
• Molecular Weight: 598.59 g/mol
• Exact Mass: 598.20
• IUPAC Name: cyclohexyl 3-[4-amino-3-[4-(2-fluoro-3-methoxyphenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]-4-nitrobenzoate
• SMILES: COc1cccc(Oc2ccc(-c3nn(-c4cc(C(=O)OC5CCCCC5)ccc4[N+](=O)[O-])c4ncnc(N)c34)cc2)c1F
• InChI: InChI=1S/C31H27FN6O6/c1-42-24-8-5-9-25(27(24)32)43-21-13-10-18(11-14-21)28-26-29(33)34-17-35-30(26)37(36-28)23-16-19(12-15-22(23)38(40)41)31(39)44-20-6-3-2-4-7-20/h5,8-17,20H,2-4,6-7H2,1H3,(H2,33,34,35)
• InChIKey: PACVDJFQALKWBG-UHFFFAOYSA-N
• XLogP: 6.40
• TPSA: 157.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	598.59
LogP ≤ 5	6.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

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 cyclohexyl 3-[4-amino-3-[4-(2-fluoro-3-methoxyphenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]-4-nitrobenzoate?

The IUPAC name of cyclohexyl 3-[4-amino-3-[4-(2-fluoro-3-methoxyphenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]-4-nitrobenzoate (CID 175239546) is cyclohexyl 3-[4-amino-3-[4-(2-fluoro-3-methoxyphenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]-4-nitrobenzoate.

What is the SMILES notation for cyclohexyl 3-[4-amino-3-[4-(2-fluoro-3-methoxyphenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]-4-nitrobenzoate?

The canonical SMILES for cyclohexyl 3-[4-amino-3-[4-(2-fluoro-3-methoxyphenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]-4-nitrobenzoate is COc1cccc(Oc2ccc(-c3nn(-c4cc(C(=O)OC5CCCCC5)ccc4[N+](=O)[O-])c4ncnc(N)c34)cc2)c1F.

What is the InChIKey of cyclohexyl 3-[4-amino-3-[4-(2-fluoro-3-methoxyphenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]-4-nitrobenzoate?

The InChIKey is PACVDJFQALKWBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27FN6O6/c1-42-24-8-5-9-25(27(24)32)43-21-13-10-18(11-14-21)28-26-29(33)34-17-35-30(26)37(36-28)23-16-19(12-15-22(23)38(40)41)31(39)44-20-6-3-2-4-7-20/h5,8-17,20H,2-4,6-7H2,1H3,(H2,33,34,35).

What are the key properties of cyclohexyl 3-[4-amino-3-[4-(2-fluoro-3-methoxyphenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]-4-nitrobenzoate?

cyclohexyl 3-[4-amino-3-[4-(2-fluoro-3-methoxyphenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]-4-nitrobenzoate has a molecular weight of 598.59 g/mol, XLogP of 6.40, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for cyclohexyl 3-[4-amino-3-[4-(2-fluoro-3-methoxyphenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]-4-nitrobenzoate is sourced from PubChem (CID 175239546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).