(E)-4-[3-[4-amino-3-[2-fluoro-4-(2,3,5,6-tetrafluorophenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-N-methyl-4-oxobut-2-enamide

C27H22F5N7O3 — CID 118494292

About (E)-4-[3-[4-amino-3-[2-fluoro-4-(2,3,5,6-tetrafluorophenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-N-methyl-4-oxobut-2-enamide

(E)-4-[3-[4-amino-3-[2-fluoro-4-(2,3,5,6-tetrafluorophenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-N-methyl-4-oxobut-2-enamide (PubChem CID 118494292) has the molecular formula C27H22F5N7O3 and a molecular weight of 587.51 g/mol. Its IUPAC name is (E)-4-[3-[4-amino-3-[2-fluoro-4-(2,3,5,6-tetrafluorophenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-N-methyl-4-oxobut-2-enamide.

Molecular Properties

• Compound Name: (E)-4-[3-[4-amino-3-[2-fluoro-4-(2,3,5,6-tetrafluorophenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-N-methyl-4-oxobut-2-enamide
• PubChem CID: 118494292
• Molecular Formula: C27H22F5N7O3
• Molecular Weight: 587.51 g/mol
• Exact Mass: 587.17
• IUPAC Name: (E)-4-[3-[4-amino-3-[2-fluoro-4-(2,3,5,6-tetrafluorophenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-N-methyl-4-oxobut-2-enamide
• SMILES: CNC(=O)/C=C/C(=O)N1CCCC(n2nc(-c3ccc(Oc4c(F)c(F)cc(F)c4F)cc3F)c3c(N)ncnc32)C1
• InChI: InChI=1S/C27H22F5N7O3/c1-34-19(40)6-7-20(41)38-8-2-3-13(11-38)39-27-21(26(33)35-12-36-27)24(37-39)15-5-4-14(9-16(15)28)42-25-22(31)17(29)10-18(30)23(25)32/h4-7,9-10,12-13H,2-3,8,11H2,1H3,(H,34,40)(H2,33,35,36)/b7-6+
• InChIKey: BLTOMBKHFPCUAM-VOTSOKGWSA-N
• XLogP: 4.03
• TPSA: 128.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	587.51
LogP ≤ 5	4.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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 (E)-4-[3-[4-amino-3-[2-fluoro-4-(2,3,5,6-tetrafluorophenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-N-methyl-4-oxobut-2-enamide?

The IUPAC name of (E)-4-[3-[4-amino-3-[2-fluoro-4-(2,3,5,6-tetrafluorophenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-N-methyl-4-oxobut-2-enamide (CID 118494292) is (E)-4-[3-[4-amino-3-[2-fluoro-4-(2,3,5,6-tetrafluorophenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-N-methyl-4-oxobut-2-enamide.

What is the SMILES notation for (E)-4-[3-[4-amino-3-[2-fluoro-4-(2,3,5,6-tetrafluorophenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-N-methyl-4-oxobut-2-enamide?

The canonical SMILES for (E)-4-[3-[4-amino-3-[2-fluoro-4-(2,3,5,6-tetrafluorophenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-N-methyl-4-oxobut-2-enamide is CNC(=O)/C=C/C(=O)N1CCCC(n2nc(-c3ccc(Oc4c(F)c(F)cc(F)c4F)cc3F)c3c(N)ncnc32)C1.

What is the InChIKey of (E)-4-[3-[4-amino-3-[2-fluoro-4-(2,3,5,6-tetrafluorophenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-N-methyl-4-oxobut-2-enamide?

The InChIKey is BLTOMBKHFPCUAM-VOTSOKGWSA-N. The full InChI is InChI=1S/C27H22F5N7O3/c1-34-19(40)6-7-20(41)38-8-2-3-13(11-38)39-27-21(26(33)35-12-36-27)24(37-39)15-5-4-14(9-16(15)28)42-25-22(31)17(29)10-18(30)23(25)32/h4-7,9-10,12-13H,2-3,8,11H2,1H3,(H,34,40)(H2,33,35,36)/b7-6+.

What are the key properties of (E)-4-[3-[4-amino-3-[2-fluoro-4-(2,3,5,6-tetrafluorophenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-N-methyl-4-oxobut-2-enamide?

(E)-4-[3-[4-amino-3-[2-fluoro-4-(2,3,5,6-tetrafluorophenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-N-methyl-4-oxobut-2-enamide has a molecular weight of 587.51 g/mol, XLogP of 4.03, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-4-[3-[4-amino-3-[2-fluoro-4-(2,3,5,6-tetrafluorophenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-N-methyl-4-oxobut-2-enamide is sourced from PubChem (CID 118494292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).