3-[4-[4-amino-1-(1-prop-2-enoylpiperidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-1-(2,5-difluorophenyl)propan-1-one

C28H26F2N6O2 — CID 157147462

About 3-[4-[4-amino-1-(1-prop-2-enoylpiperidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-1-(2,5-difluorophenyl)propan-1-one

3-[4-[4-amino-1-(1-prop-2-enoylpiperidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-1-(2,5-difluorophenyl)propan-1-one (PubChem CID 157147462) has the molecular formula C28H26F2N6O2 and a molecular weight of 516.55 g/mol. Its IUPAC name is 3-[4-[4-amino-1-(1-prop-2-enoylpiperidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-1-(2,5-difluorophenyl)propan-1-one.

Molecular Properties

• Compound Name: 3-[4-[4-amino-1-(1-prop-2-enoylpiperidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-1-(2,5-difluorophenyl)propan-1-one
• PubChem CID: 157147462
• Molecular Formula: C28H26F2N6O2
• Molecular Weight: 516.55 g/mol
• Exact Mass: 516.21
• IUPAC Name: 3-[4-[4-amino-1-(1-prop-2-enoylpiperidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-1-(2,5-difluorophenyl)propan-1-one
• SMILES: C=CC(=O)N1CCCC(n2nc(-c3ccc(CCC(=O)c4cc(F)ccc4F)cc3)c3c(N)ncnc32)C1
• InChI: InChI=1S/C28H26F2N6O2/c1-2-24(38)35-13-3-4-20(15-35)36-28-25(27(31)32-16-33-28)26(34-36)18-8-5-17(6-9-18)7-12-23(37)21-14-19(29)10-11-22(21)30/h2,5-6,8-11,14,16,20H,1,3-4,7,12-13,15H2,(H2,31,32,33)
• InChIKey: AAPFTMKQAMQYGU-UHFFFAOYSA-N
• XLogP: 4.52
• TPSA: 107.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.55
LogP ≤ 5	4.52
H-Bond Donors ≤ 5	1
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 3-[4-[4-amino-1-(1-prop-2-enoylpiperidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-1-(2,5-difluorophenyl)propan-1-one?

The IUPAC name of 3-[4-[4-amino-1-(1-prop-2-enoylpiperidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-1-(2,5-difluorophenyl)propan-1-one (CID 157147462) is 3-[4-[4-amino-1-(1-prop-2-enoylpiperidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-1-(2,5-difluorophenyl)propan-1-one.

What is the SMILES notation for 3-[4-[4-amino-1-(1-prop-2-enoylpiperidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-1-(2,5-difluorophenyl)propan-1-one?

The canonical SMILES for 3-[4-[4-amino-1-(1-prop-2-enoylpiperidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-1-(2,5-difluorophenyl)propan-1-one is C=CC(=O)N1CCCC(n2nc(-c3ccc(CCC(=O)c4cc(F)ccc4F)cc3)c3c(N)ncnc32)C1.

What is the InChIKey of 3-[4-[4-amino-1-(1-prop-2-enoylpiperidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-1-(2,5-difluorophenyl)propan-1-one?

The InChIKey is AAPFTMKQAMQYGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26F2N6O2/c1-2-24(38)35-13-3-4-20(15-35)36-28-25(27(31)32-16-33-28)26(34-36)18-8-5-17(6-9-18)7-12-23(37)21-14-19(29)10-11-22(21)30/h2,5-6,8-11,14,16,20H,1,3-4,7,12-13,15H2,(H2,31,32,33).

What are the key properties of 3-[4-[4-amino-1-(1-prop-2-enoylpiperidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-1-(2,5-difluorophenyl)propan-1-one?

3-[4-[4-amino-1-(1-prop-2-enoylpiperidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-1-(2,5-difluorophenyl)propan-1-one has a molecular weight of 516.55 g/mol, XLogP of 4.52, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[4-amino-1-(1-prop-2-enoylpiperidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-1-(2,5-difluorophenyl)propan-1-one is sourced from PubChem (CID 157147462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).