N-[[4-[4-amino-1-[1-(4-formylphenyl)piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-5-fluoro-2-methoxybenzamide

C32H30FN7O3 — CID 164851246

About N-[[4-[4-amino-1-[1-(4-formylphenyl)piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-5-fluoro-2-methoxybenzamide

N-[[4-[4-amino-1-[1-(4-formylphenyl)piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-5-fluoro-2-methoxybenzamide (PubChem CID 164851246) has the molecular formula C32H30FN7O3 and a molecular weight of 579.64 g/mol. Its IUPAC name is N-[[4-[4-amino-1-[1-(4-formylphenyl)piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-5-fluoro-2-methoxybenzamide.

Molecular Properties

• Compound Name: N-[[4-[4-amino-1-[1-(4-formylphenyl)piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-5-fluoro-2-methoxybenzamide
• PubChem CID: 164851246
• Molecular Formula: C32H30FN7O3
• Molecular Weight: 579.64 g/mol
• Exact Mass: 579.24
• IUPAC Name: N-[[4-[4-amino-1-[1-(4-formylphenyl)piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-5-fluoro-2-methoxybenzamide
• SMILES: COc1ccc(F)cc1C(=O)NCc1ccc(-c2nn(C3CCN(c4ccc(C=O)cc4)CC3)c3ncnc(N)c23)cc1
• InChI: InChI=1S/C32H30FN7O3/c1-43-27-11-8-23(33)16-26(27)32(42)35-17-20-2-6-22(7-3-20)29-28-30(34)36-19-37-31(28)40(38-29)25-12-14-39(15-13-25)24-9-4-21(18-41)5-10-24/h2-11,16,18-19,25H,12-15,17H2,1H3,(H,35,42)(H2,34,36,37)
• InChIKey: CBLOJQMKTUJVBJ-UHFFFAOYSA-N
• XLogP: 4.81
• TPSA: 128.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	579.64
LogP ≤ 5	4.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[[4-[4-amino-1-[1-(4-formylphenyl)piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-5-fluoro-2-methoxybenzamide?

The IUPAC name of N-[[4-[4-amino-1-[1-(4-formylphenyl)piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-5-fluoro-2-methoxybenzamide (CID 164851246) is N-[[4-[4-amino-1-[1-(4-formylphenyl)piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-5-fluoro-2-methoxybenzamide.

What is the SMILES notation for N-[[4-[4-amino-1-[1-(4-formylphenyl)piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-5-fluoro-2-methoxybenzamide?

The canonical SMILES for N-[[4-[4-amino-1-[1-(4-formylphenyl)piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-5-fluoro-2-methoxybenzamide is COc1ccc(F)cc1C(=O)NCc1ccc(-c2nn(C3CCN(c4ccc(C=O)cc4)CC3)c3ncnc(N)c23)cc1.

What is the InChIKey of N-[[4-[4-amino-1-[1-(4-formylphenyl)piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-5-fluoro-2-methoxybenzamide?

The InChIKey is CBLOJQMKTUJVBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30FN7O3/c1-43-27-11-8-23(33)16-26(27)32(42)35-17-20-2-6-22(7-3-20)29-28-30(34)36-19-37-31(28)40(38-29)25-12-14-39(15-13-25)24-9-4-21(18-41)5-10-24/h2-11,16,18-19,25H,12-15,17H2,1H3,(H,35,42)(H2,34,36,37).

What are the key properties of N-[[4-[4-amino-1-[1-(4-formylphenyl)piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-5-fluoro-2-methoxybenzamide?

N-[[4-[4-amino-1-[1-(4-formylphenyl)piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-5-fluoro-2-methoxybenzamide has a molecular weight of 579.64 g/mol, XLogP of 4.81, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-[4-amino-1-[1-(4-formylphenyl)piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-5-fluoro-2-methoxybenzamide is sourced from PubChem (CID 164851246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).