N-[[4-[4-amino-1-(1-prop-2-enoylpiperidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-2-fluorophenyl]methyl]-4-fluoro-2-methylbenzamide

C28H27F2N7O2 — CID 129118286

About N-[[4-[4-amino-1-(1-prop-2-enoylpiperidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-2-fluorophenyl]methyl]-4-fluoro-2-methylbenzamide

N-[[4-[4-amino-1-(1-prop-2-enoylpiperidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-2-fluorophenyl]methyl]-4-fluoro-2-methylbenzamide (PubChem CID 129118286) has the molecular formula C28H27F2N7O2 and a molecular weight of 531.57 g/mol. Its IUPAC name is N-[[4-[4-amino-1-(1-prop-2-enoylpiperidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-2-fluorophenyl]methyl]-4-fluoro-2-methylbenzamide.

Molecular Properties

• Compound Name: N-[[4-[4-amino-1-(1-prop-2-enoylpiperidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-2-fluorophenyl]methyl]-4-fluoro-2-methylbenzamide
• PubChem CID: 129118286
• Molecular Formula: C28H27F2N7O2
• Molecular Weight: 531.57 g/mol
• Exact Mass: 531.22
• IUPAC Name: N-[[4-[4-amino-1-(1-prop-2-enoylpiperidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-2-fluorophenyl]methyl]-4-fluoro-2-methylbenzamide
• SMILES: C=CC(=O)N1CCCC(n2nc(-c3ccc(CNC(=O)c4ccc(F)cc4C)c(F)c3)c3c(N)ncnc32)C1
• InChI: InChI=1S/C28H27F2N7O2/c1-3-23(38)36-10-4-5-20(14-36)37-27-24(26(31)33-15-34-27)25(35-37)17-6-7-18(22(30)12-17)13-32-28(39)21-9-8-19(29)11-16(21)2/h3,6-9,11-12,15,20H,1,4-5,10,13-14H2,2H3,(H,32,39)(H2,31,33,34)
• InChIKey: SVBFMIPRGCGEGP-UHFFFAOYSA-N
• XLogP: 3.94
• TPSA: 119.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.57
LogP ≤ 5	3.94
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[[4-[4-amino-1-(1-prop-2-enoylpiperidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-2-fluorophenyl]methyl]-4-fluoro-2-methylbenzamide?

The IUPAC name of N-[[4-[4-amino-1-(1-prop-2-enoylpiperidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-2-fluorophenyl]methyl]-4-fluoro-2-methylbenzamide (CID 129118286) is N-[[4-[4-amino-1-(1-prop-2-enoylpiperidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-2-fluorophenyl]methyl]-4-fluoro-2-methylbenzamide.

What is the SMILES notation for N-[[4-[4-amino-1-(1-prop-2-enoylpiperidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-2-fluorophenyl]methyl]-4-fluoro-2-methylbenzamide?

The canonical SMILES for N-[[4-[4-amino-1-(1-prop-2-enoylpiperidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-2-fluorophenyl]methyl]-4-fluoro-2-methylbenzamide is C=CC(=O)N1CCCC(n2nc(-c3ccc(CNC(=O)c4ccc(F)cc4C)c(F)c3)c3c(N)ncnc32)C1.

What is the InChIKey of N-[[4-[4-amino-1-(1-prop-2-enoylpiperidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-2-fluorophenyl]methyl]-4-fluoro-2-methylbenzamide?

The InChIKey is SVBFMIPRGCGEGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27F2N7O2/c1-3-23(38)36-10-4-5-20(14-36)37-27-24(26(31)33-15-34-27)25(35-37)17-6-7-18(22(30)12-17)13-32-28(39)21-9-8-19(29)11-16(21)2/h3,6-9,11-12,15,20H,1,4-5,10,13-14H2,2H3,(H,32,39)(H2,31,33,34).

What are the key properties of N-[[4-[4-amino-1-(1-prop-2-enoylpiperidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-2-fluorophenyl]methyl]-4-fluoro-2-methylbenzamide?

N-[[4-[4-amino-1-(1-prop-2-enoylpiperidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-2-fluorophenyl]methyl]-4-fluoro-2-methylbenzamide has a molecular weight of 531.57 g/mol, XLogP of 3.94, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-[4-amino-1-(1-prop-2-enoylpiperidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-2-fluorophenyl]methyl]-4-fluoro-2-methylbenzamide is sourced from PubChem (CID 129118286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).