1-[3-[4-amino-3-(5-fluoro-6-methoxy-3-pyridinyl)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydro-2H-quinolin-1-yl]prop-2-en-1-one

C23H20FN7O2 — CID 118026038

About 1-[3-[4-amino-3-(5-fluoro-6-methoxy-3-pyridinyl)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-6-methoxy-3-pyridinyl)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydro-2H-quinolin-1-yl]prop-2-en-1-one (PubChem CID 118026038) has the molecular formula C23H20FN7O2 and a molecular weight of 445.46 g/mol. Its IUPAC name is 1-[3-[4-amino-3-(5-fluoro-6-methoxy-3-pyridinyl)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-6-methoxy-3-pyridinyl)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydro-2H-quinolin-1-yl]prop-2-en-1-one
• PubChem CID: 118026038
• Molecular Formula: C23H20FN7O2
• Molecular Weight: 445.46 g/mol
• Exact Mass: 445.17
• IUPAC Name: 1-[3-[4-amino-3-(5-fluoro-6-methoxy-3-pyridinyl)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(-c3cnc(OC)c(F)c3)c3c(N)ncnc32)Cc2ccccc21
• InChI: InChI=1S/C23H20FN7O2/c1-3-18(32)30-11-15(8-13-6-4-5-7-17(13)30)31-22-19(21(25)27-12-28-22)20(29-31)14-9-16(24)23(33-2)26-10-14/h3-7,9-10,12,15H,1,8,11H2,2H3,(H2,25,27,28)
• InChIKey: QLKZUFZWVGMTEU-UHFFFAOYSA-N
• XLogP: 2.93
• TPSA: 112.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	445.46
LogP ≤ 5	2.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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-6-methoxy-3-pyridinyl)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-6-methoxy-3-pyridinyl)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydro-2H-quinolin-1-yl]prop-2-en-1-one (CID 118026038) is 1-[3-[4-amino-3-(5-fluoro-6-methoxy-3-pyridinyl)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-6-methoxy-3-pyridinyl)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-6-methoxy-3-pyridinyl)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(-c3cnc(OC)c(F)c3)c3c(N)ncnc32)Cc2ccccc21.

What is the InChIKey of 1-[3-[4-amino-3-(5-fluoro-6-methoxy-3-pyridinyl)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydro-2H-quinolin-1-yl]prop-2-en-1-one?

The InChIKey is QLKZUFZWVGMTEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20FN7O2/c1-3-18(32)30-11-15(8-13-6-4-5-7-17(13)30)31-22-19(21(25)27-12-28-22)20(29-31)14-9-16(24)23(33-2)26-10-14/h3-7,9-10,12,15H,1,8,11H2,2H3,(H2,25,27,28).

What are the key properties of 1-[3-[4-amino-3-(5-fluoro-6-methoxy-3-pyridinyl)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-6-methoxy-3-pyridinyl)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydro-2H-quinolin-1-yl]prop-2-en-1-one has a molecular weight of 445.46 g/mol, XLogP of 2.93, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[4-amino-3-(5-fluoro-6-methoxy-3-pyridinyl)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydro-2H-quinolin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 118026038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).