N-[[4-[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-2,5-difluorobenzamide

C27H25F2N7O2 — CID 118579114

About N-[[4-[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-2,5-difluorobenzamide

N-[[4-[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-2,5-difluorobenzamide (PubChem CID 118579114) has the molecular formula C27H25F2N7O2 and a molecular weight of 517.54 g/mol. Its IUPAC name is N-[[4-[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-2,5-difluorobenzamide.

Molecular Properties

• Compound Name: N-[[4-[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-2,5-difluorobenzamide
• PubChem CID: 118579114
• Molecular Formula: C27H25F2N7O2
• Molecular Weight: 517.54 g/mol
• Exact Mass: 517.20
• IUPAC Name: N-[[4-[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-2,5-difluorobenzamide
• SMILES: C=CC(=O)N1CCC[C@@H](n2nc(-c3ccc(CNC(=O)c4cc(F)ccc4F)cc3)c3c(N)ncnc32)C1
• InChI: InChI=1S/C27H25F2N7O2/c1-2-22(37)35-11-3-4-19(14-35)36-26-23(25(30)32-15-33-26)24(34-36)17-7-5-16(6-8-17)13-31-27(38)20-12-18(28)9-10-21(20)29/h2,5-10,12,15,19H,1,3-4,11,13-14H2,(H,31,38)(H2,30,32,33)/t19-/m1/s1
• InChIKey: RZRBZMWHHYTGIL-LJQANCHMSA-N
• XLogP: 3.63
• TPSA: 119.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.54
LogP ≤ 5	3.63
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-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-2,5-difluorobenzamide?

The IUPAC name of N-[[4-[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-2,5-difluorobenzamide (CID 118579114) is N-[[4-[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-2,5-difluorobenzamide.

What is the SMILES notation for N-[[4-[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-2,5-difluorobenzamide?

The canonical SMILES for N-[[4-[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-2,5-difluorobenzamide is C=CC(=O)N1CCC[C@@H](n2nc(-c3ccc(CNC(=O)c4cc(F)ccc4F)cc3)c3c(N)ncnc32)C1.

What is the InChIKey of N-[[4-[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-2,5-difluorobenzamide?

The InChIKey is RZRBZMWHHYTGIL-LJQANCHMSA-N. The full InChI is InChI=1S/C27H25F2N7O2/c1-2-22(37)35-11-3-4-19(14-35)36-26-23(25(30)32-15-33-26)24(34-36)17-7-5-16(6-8-17)13-31-27(38)20-12-18(28)9-10-21(20)29/h2,5-10,12,15,19H,1,3-4,11,13-14H2,(H,31,38)(H2,30,32,33)/t19-/m1/s1.

What are the key properties of N-[[4-[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-2,5-difluorobenzamide?

N-[[4-[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-2,5-difluorobenzamide has a molecular weight of 517.54 g/mol, XLogP of 3.63, 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-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-2,5-difluorobenzamide is sourced from PubChem (CID 118579114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).