1-[3-[3-[2-fluoro-4-[(2,3,6-trifluoro-5-methylphenyl)methyl]phenyl]-4-(methylamino)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one

C28H26F4N6O — CID 145419894

About 1-[3-[3-[2-fluoro-4-[(2,3,6-trifluoro-5-methylphenyl)methyl]phenyl]-4-(methylamino)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one

1-[3-[3-[2-fluoro-4-[(2,3,6-trifluoro-5-methylphenyl)methyl]phenyl]-4-(methylamino)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one (PubChem CID 145419894) has the molecular formula C28H26F4N6O and a molecular weight of 538.55 g/mol. Its IUPAC name is 1-[3-[3-[2-fluoro-4-[(2,3,6-trifluoro-5-methylphenyl)methyl]phenyl]-4-(methylamino)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[3-[3-[2-fluoro-4-[(2,3,6-trifluoro-5-methylphenyl)methyl]phenyl]-4-(methylamino)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one
• PubChem CID: 145419894
• Molecular Formula: C28H26F4N6O
• Molecular Weight: 538.55 g/mol
• Exact Mass: 538.21
• IUPAC Name: 1-[3-[3-[2-fluoro-4-[(2,3,6-trifluoro-5-methylphenyl)methyl]phenyl]-4-(methylamino)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1CCCC(n2nc(-c3ccc(Cc4c(F)c(C)cc(F)c4F)cc3F)c3c(NC)ncnc32)C1
• InChI: InChI=1S/C28H26F4N6O/c1-4-22(39)37-9-5-6-17(13-37)38-28-23(27(33-3)34-14-35-28)26(36-38)18-8-7-16(12-20(18)29)11-19-24(31)15(2)10-21(30)25(19)32/h4,7-8,10,12,14,17H,1,5-6,9,11,13H2,2-3H3,(H,33,34,35)
• InChIKey: CFNCEIUDPJBGAK-UHFFFAOYSA-N
• XLogP: 5.34
• TPSA: 75.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	538.55
LogP ≤ 5	5.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[3-[3-[2-fluoro-4-[(2,3,6-trifluoro-5-methylphenyl)methyl]phenyl]-4-(methylamino)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one?

The IUPAC name of 1-[3-[3-[2-fluoro-4-[(2,3,6-trifluoro-5-methylphenyl)methyl]phenyl]-4-(methylamino)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one (CID 145419894) is 1-[3-[3-[2-fluoro-4-[(2,3,6-trifluoro-5-methylphenyl)methyl]phenyl]-4-(methylamino)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one.

What is the SMILES notation for 1-[3-[3-[2-fluoro-4-[(2,3,6-trifluoro-5-methylphenyl)methyl]phenyl]-4-(methylamino)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one?

The canonical SMILES for 1-[3-[3-[2-fluoro-4-[(2,3,6-trifluoro-5-methylphenyl)methyl]phenyl]-4-(methylamino)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCCC(n2nc(-c3ccc(Cc4c(F)c(C)cc(F)c4F)cc3F)c3c(NC)ncnc32)C1.

What is the InChIKey of 1-[3-[3-[2-fluoro-4-[(2,3,6-trifluoro-5-methylphenyl)methyl]phenyl]-4-(methylamino)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one?

The InChIKey is CFNCEIUDPJBGAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26F4N6O/c1-4-22(39)37-9-5-6-17(13-37)38-28-23(27(33-3)34-14-35-28)26(36-38)18-8-7-16(12-20(18)29)11-19-24(31)15(2)10-21(30)25(19)32/h4,7-8,10,12,14,17H,1,5-6,9,11,13H2,2-3H3,(H,33,34,35).

What are the key properties of 1-[3-[3-[2-fluoro-4-[(2,3,6-trifluoro-5-methylphenyl)methyl]phenyl]-4-(methylamino)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one?

1-[3-[3-[2-fluoro-4-[(2,3,6-trifluoro-5-methylphenyl)methyl]phenyl]-4-(methylamino)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one has a molecular weight of 538.55 g/mol, XLogP of 5.34, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[3-[2-fluoro-4-[(2,3,6-trifluoro-5-methylphenyl)methyl]phenyl]-4-(methylamino)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 145419894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).