N-[2-[4-amino-3-(4-bromo-3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-N-[(4-chlorophenyl)methyl]prop-2-enamide

C₂₃H₁₉BrClFN₆O₂ — CID 171354011

About N-[2-[4-amino-3-(4-bromo-3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-N-[(4-chlorophenyl)methyl]prop-2-enamide

N-[2-[4-amino-3-(4-bromo-3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-N-[(4-chlorophenyl)methyl]prop-2-enamide (PubChem CID 171354011) has the molecular formula C₂₃H₁₉BrClFN₆O₂ and a molecular weight of 545.80 g/mol. Its IUPAC name is N-[2-[4-amino-3-(4-bromo-3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-N-[(4-chlorophenyl)methyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[2-[4-amino-3-(4-bromo-3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-N-[(4-chlorophenyl)methyl]prop-2-enamide
• PubChem CID: 171354011
• Molecular Formula: C₂₃H₁₉BrClFN₆O₂
• Molecular Weight: 545.80 g/mol
• Exact Mass: 544.04
• IUPAC Name: N-[2-[4-amino-3-(4-bromo-3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-N-[(4-chlorophenyl)methyl]prop-2-enamide
• SMILES: C=CC(=O)N(CCn1nc(-c2cc(O)c(Br)c(F)c2)c2c(N)ncnc21)Cc1ccc(Cl)cc1
• InChI: InChI=1S/C23H19BrClFN6O2/c1-2-18(34)31(11-13-3-5-15(25)6-4-13)7-8-32-23-19(22(27)28-12-29-23)21(30-32)14-9-16(26)20(24)17(33)10-14/h2-6,9-10,12,33H,1,7-8,11H2,(H2,27,28,29)
• InChIKey: NUEOUSLQZCYANZ-UHFFFAOYSA-N
• XLogP: 4.55
• TPSA: 110.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	545.80
LogP ≤ 5	4.55
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-[2-[4-amino-3-(4-bromo-3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-N-[(4-chlorophenyl)methyl]prop-2-enamide?

The IUPAC name of N-[2-[4-amino-3-(4-bromo-3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-N-[(4-chlorophenyl)methyl]prop-2-enamide (CID 171354011) is N-[2-[4-amino-3-(4-bromo-3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-N-[(4-chlorophenyl)methyl]prop-2-enamide.

What is the SMILES notation for N-[2-[4-amino-3-(4-bromo-3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-N-[(4-chlorophenyl)methyl]prop-2-enamide?

The canonical SMILES for N-[2-[4-amino-3-(4-bromo-3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-N-[(4-chlorophenyl)methyl]prop-2-enamide is C=CC(=O)N(CCn1nc(-c2cc(O)c(Br)c(F)c2)c2c(N)ncnc21)Cc1ccc(Cl)cc1.

What is the InChIKey of N-[2-[4-amino-3-(4-bromo-3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-N-[(4-chlorophenyl)methyl]prop-2-enamide?

The InChIKey is NUEOUSLQZCYANZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19BrClFN6O2/c1-2-18(34)31(11-13-3-5-15(25)6-4-13)7-8-32-23-19(22(27)28-12-29-23)21(30-32)14-9-16(26)20(24)17(33)10-14/h2-6,9-10,12,33H,1,7-8,11H2,(H2,27,28,29).

What are the key properties of N-[2-[4-amino-3-(4-bromo-3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-N-[(4-chlorophenyl)methyl]prop-2-enamide?

N-[2-[4-amino-3-(4-bromo-3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-N-[(4-chlorophenyl)methyl]prop-2-enamide has a molecular weight of 545.80 g/mol, XLogP of 4.55, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[4-amino-3-(4-bromo-3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-N-[(4-chlorophenyl)methyl]prop-2-enamide is sourced from PubChem (CID 171354011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 171354011 — identifiers, structure, computed properties (public domain)

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