1-[3-[4-amino-3-(5-fluoro-7-hydroxy-1H-indol-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydro-2H-quinolin-1-yl]prop-2-en-1-one

C25H20FN7O2 — CID 136951175

About 1-[3-[4-amino-3-(5-fluoro-7-hydroxy-1H-indol-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydro-2H-quinolin-1-yl]prop-2-en-1-one

1-[3-[4-amino-3-(5-fluoro-7-hydroxy-1H-indol-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydro-2H-quinolin-1-yl]prop-2-en-1-one (PubChem CID 136951175) has the molecular formula C25H20FN7O2 and a molecular weight of 469.48 g/mol. Its IUPAC name is 1-[3-[4-amino-3-(5-fluoro-7-hydroxy-1H-indol-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydro-2H-quinolin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[3-[4-amino-3-(5-fluoro-7-hydroxy-1H-indol-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydro-2H-quinolin-1-yl]prop-2-en-1-one
• PubChem CID: 136951175
• Molecular Formula: C25H20FN7O2
• Molecular Weight: 469.48 g/mol
• Exact Mass: 469.17
• IUPAC Name: 1-[3-[4-amino-3-(5-fluoro-7-hydroxy-1H-indol-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydro-2H-quinolin-1-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1CC(n2nc(-c3cc4cc(F)cc(O)c4[nH]3)c3c(N)ncnc32)Cc2ccccc21
• InChI: InChI=1S/C25H20FN7O2/c1-2-20(35)32-11-16(8-13-5-3-4-6-18(13)32)33-25-21(24(27)28-12-29-25)23(31-33)17-9-14-7-15(26)10-19(34)22(14)30-17/h2-7,9-10,12,16,30,34H,1,8,11H2,(H2,27,28,29)
• InChIKey: BSAQBQYZLCQLKW-UHFFFAOYSA-N
• XLogP: 3.72
• TPSA: 125.95 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	469.48
LogP ≤ 5	3.72
H-Bond Donors ≤ 5	3
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 1-[3-[4-amino-3-(5-fluoro-7-hydroxy-1H-indol-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydro-2H-quinolin-1-yl]prop-2-en-1-one?

The IUPAC name of 1-[3-[4-amino-3-(5-fluoro-7-hydroxy-1H-indol-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydro-2H-quinolin-1-yl]prop-2-en-1-one (CID 136951175) is 1-[3-[4-amino-3-(5-fluoro-7-hydroxy-1H-indol-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydro-2H-quinolin-1-yl]prop-2-en-1-one.

What is the SMILES notation for 1-[3-[4-amino-3-(5-fluoro-7-hydroxy-1H-indol-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydro-2H-quinolin-1-yl]prop-2-en-1-one?

The canonical SMILES for 1-[3-[4-amino-3-(5-fluoro-7-hydroxy-1H-indol-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydro-2H-quinolin-1-yl]prop-2-en-1-one is C=CC(=O)N1CC(n2nc(-c3cc4cc(F)cc(O)c4[nH]3)c3c(N)ncnc32)Cc2ccccc21.

What is the InChIKey of 1-[3-[4-amino-3-(5-fluoro-7-hydroxy-1H-indol-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydro-2H-quinolin-1-yl]prop-2-en-1-one?

The InChIKey is BSAQBQYZLCQLKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20FN7O2/c1-2-20(35)32-11-16(8-13-5-3-4-6-18(13)32)33-25-21(24(27)28-12-29-25)23(31-33)17-9-14-7-15(26)10-19(34)22(14)30-17/h2-7,9-10,12,16,30,34H,1,8,11H2,(H2,27,28,29).

What are the key properties of 1-[3-[4-amino-3-(5-fluoro-7-hydroxy-1H-indol-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydro-2H-quinolin-1-yl]prop-2-en-1-one?

1-[3-[4-amino-3-(5-fluoro-7-hydroxy-1H-indol-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydro-2H-quinolin-1-yl]prop-2-en-1-one has a molecular weight of 469.48 g/mol, XLogP of 3.72, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[4-amino-3-(5-fluoro-7-hydroxy-1H-indol-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydro-2H-quinolin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 136951175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).