N-[2-[4-amino-3-[2-fluoro-4-(2,3,5,6-tetrafluoro-4-methylcyclohexa-1,5-dien-1-yl)oxyphenyl]pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]prop-2-enamide

C23H19F5N6O2 — CID 144952965

About N-[2-[4-amino-3-[2-fluoro-4-(2,3,5,6-tetrafluoro-4-methylcyclohexa-1,5-dien-1-yl)oxyphenyl]pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]prop-2-enamide

N-[2-[4-amino-3-[2-fluoro-4-(2,3,5,6-tetrafluoro-4-methylcyclohexa-1,5-dien-1-yl)oxyphenyl]pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]prop-2-enamide (PubChem CID 144952965) has the molecular formula C23H19F5N6O2 and a molecular weight of 506.44 g/mol. Its IUPAC name is N-[2-[4-amino-3-[2-fluoro-4-(2,3,5,6-tetrafluoro-4-methylcyclohexa-1,5-dien-1-yl)oxyphenyl]pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[2-[4-amino-3-[2-fluoro-4-(2,3,5,6-tetrafluoro-4-methylcyclohexa-1,5-dien-1-yl)oxyphenyl]pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]prop-2-enamide
• PubChem CID: 144952965
• Molecular Formula: C23H19F5N6O2
• Molecular Weight: 506.44 g/mol
• Exact Mass: 506.15
• IUPAC Name: N-[2-[4-amino-3-[2-fluoro-4-(2,3,5,6-tetrafluoro-4-methylcyclohexa-1,5-dien-1-yl)oxyphenyl]pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]prop-2-enamide
• SMILES: C=CC(=O)NCCn1nc(-c2ccc(OC3=C(F)C(F)C(C)C(F)=C3F)cc2F)c2c(N)ncnc21
• InChI: InChI=1S/C23H19F5N6O2/c1-3-14(35)30-6-7-34-23-15(22(29)31-9-32-23)20(33-34)12-5-4-11(8-13(12)24)36-21-18(27)16(25)10(2)17(26)19(21)28/h3-5,8-10,16H,1,6-7H2,2H3,(H,30,35)(H2,29,31,32)
• InChIKey: TXLAJUQODABRIN-UHFFFAOYSA-N
• XLogP: 4.22
• TPSA: 107.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.44
LogP ≤ 5	4.22
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-[2-fluoro-4-(2,3,5,6-tetrafluoro-4-methylcyclohexa-1,5-dien-1-yl)oxyphenyl]pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]prop-2-enamide?

The IUPAC name of N-[2-[4-amino-3-[2-fluoro-4-(2,3,5,6-tetrafluoro-4-methylcyclohexa-1,5-dien-1-yl)oxyphenyl]pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]prop-2-enamide (CID 144952965) is N-[2-[4-amino-3-[2-fluoro-4-(2,3,5,6-tetrafluoro-4-methylcyclohexa-1,5-dien-1-yl)oxyphenyl]pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]prop-2-enamide.

What is the SMILES notation for N-[2-[4-amino-3-[2-fluoro-4-(2,3,5,6-tetrafluoro-4-methylcyclohexa-1,5-dien-1-yl)oxyphenyl]pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]prop-2-enamide?

The canonical SMILES for N-[2-[4-amino-3-[2-fluoro-4-(2,3,5,6-tetrafluoro-4-methylcyclohexa-1,5-dien-1-yl)oxyphenyl]pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]prop-2-enamide is C=CC(=O)NCCn1nc(-c2ccc(OC3=C(F)C(F)C(C)C(F)=C3F)cc2F)c2c(N)ncnc21.

What is the InChIKey of N-[2-[4-amino-3-[2-fluoro-4-(2,3,5,6-tetrafluoro-4-methylcyclohexa-1,5-dien-1-yl)oxyphenyl]pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]prop-2-enamide?

The InChIKey is TXLAJUQODABRIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19F5N6O2/c1-3-14(35)30-6-7-34-23-15(22(29)31-9-32-23)20(33-34)12-5-4-11(8-13(12)24)36-21-18(27)16(25)10(2)17(26)19(21)28/h3-5,8-10,16H,1,6-7H2,2H3,(H,30,35)(H2,29,31,32).

What are the key properties of N-[2-[4-amino-3-[2-fluoro-4-(2,3,5,6-tetrafluoro-4-methylcyclohexa-1,5-dien-1-yl)oxyphenyl]pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]prop-2-enamide?

N-[2-[4-amino-3-[2-fluoro-4-(2,3,5,6-tetrafluoro-4-methylcyclohexa-1,5-dien-1-yl)oxyphenyl]pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]prop-2-enamide has a molecular weight of 506.44 g/mol, XLogP of 4.22, 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-[2-fluoro-4-(2,3,5,6-tetrafluoro-4-methylcyclohexa-1,5-dien-1-yl)oxyphenyl]pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]prop-2-enamide is sourced from PubChem (CID 144952965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).