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

C29H27F3N6O3 — CID 157073837

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

3-[4-[4-amino-1-(1-prop-2-enoylpiperidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-1-[4-(trifluoromethoxy)phenyl]propan-1-one (PubChem CID 157073837) has the molecular formula C29H27F3N6O3 and a molecular weight of 564.57 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-[4-(trifluoromethoxy)phenyl]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-[4-(trifluoromethoxy)phenyl]propan-1-one
• PubChem CID: 157073837
• Molecular Formula: C29H27F3N6O3
• Molecular Weight: 564.57 g/mol
• Exact Mass: 564.21
• IUPAC Name: 3-[4-[4-amino-1-(1-prop-2-enoylpiperidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-1-[4-(trifluoromethoxy)phenyl]propan-1-one
• SMILES: C=CC(=O)N1CCCC(n2nc(-c3ccc(CCC(=O)c4ccc(OC(F)(F)F)cc4)cc3)c3c(N)ncnc32)C1
• InChI: InChI=1S/C29H27F3N6O3/c1-2-24(40)37-15-3-4-21(16-37)38-28-25(27(33)34-17-35-28)26(36-38)20-8-5-18(6-9-20)7-14-23(39)19-10-12-22(13-11-19)41-29(30,31)32/h2,5-6,8-13,17,21H,1,3-4,7,14-16H2,(H2,33,34,35)
• InChIKey: USWQFPJEKHNEDW-UHFFFAOYSA-N
• XLogP: 5.14
• TPSA: 116.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	564.57
LogP ≤ 5	5.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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-[4-(trifluoromethoxy)phenyl]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-[4-(trifluoromethoxy)phenyl]propan-1-one (CID 157073837) is 3-[4-[4-amino-1-(1-prop-2-enoylpiperidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-1-[4-(trifluoromethoxy)phenyl]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-[4-(trifluoromethoxy)phenyl]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-[4-(trifluoromethoxy)phenyl]propan-1-one is C=CC(=O)N1CCCC(n2nc(-c3ccc(CCC(=O)c4ccc(OC(F)(F)F)cc4)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-[4-(trifluoromethoxy)phenyl]propan-1-one?

The InChIKey is USWQFPJEKHNEDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27F3N6O3/c1-2-24(40)37-15-3-4-21(16-37)38-28-25(27(33)34-17-35-28)26(36-38)20-8-5-18(6-9-20)7-14-23(39)19-10-12-22(13-11-19)41-29(30,31)32/h2,5-6,8-13,17,21H,1,3-4,7,14-16H2,(H2,33,34,35).

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-[4-(trifluoromethoxy)phenyl]propan-1-one?

3-[4-[4-amino-1-(1-prop-2-enoylpiperidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-1-[4-(trifluoromethoxy)phenyl]propan-1-one has a molecular weight of 564.57 g/mol, XLogP of 5.14, 8 rotatable bonds, 1 hydrogen bond donors, and 8 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-[4-(trifluoromethoxy)phenyl]propan-1-one is sourced from PubChem (CID 157073837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).