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

C24H22FN7O2 — CID 118025772

About 1-[3-[4-amino-3-(5-fluoro-6-methoxy-3-pyridinyl)pyrazolo[3,4-d]pyrimidin-1-yl]-6-methyl-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]-6-methyl-3,4-dihydro-2H-quinolin-1-yl]prop-2-en-1-one (PubChem CID 118025772) has the molecular formula C24H22FN7O2 and a molecular weight of 459.49 g/mol. Its IUPAC name is 1-[3-[4-amino-3-(5-fluoro-6-methoxy-3-pyridinyl)pyrazolo[3,4-d]pyrimidin-1-yl]-6-methyl-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]-6-methyl-3,4-dihydro-2H-quinolin-1-yl]prop-2-en-1-one
• PubChem CID: 118025772
• Molecular Formula: C24H22FN7O2
• Molecular Weight: 459.49 g/mol
• Exact Mass: 459.18
• IUPAC Name: 1-[3-[4-amino-3-(5-fluoro-6-methoxy-3-pyridinyl)pyrazolo[3,4-d]pyrimidin-1-yl]-6-methyl-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)Cc2cc(C)ccc21
• InChI: InChI=1S/C24H22FN7O2/c1-4-19(33)31-11-16(8-14-7-13(2)5-6-18(14)31)32-23-20(22(26)28-12-29-23)21(30-32)15-9-17(25)24(34-3)27-10-15/h4-7,9-10,12,16H,1,8,11H2,2-3H3,(H2,26,28,29)
• InChIKey: BPOVMWGJYLAQCM-UHFFFAOYSA-N
• XLogP: 3.24
• TPSA: 112.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	459.49
LogP ≤ 5	3.24
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]-6-methyl-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]-6-methyl-3,4-dihydro-2H-quinolin-1-yl]prop-2-en-1-one (CID 118025772) is 1-[3-[4-amino-3-(5-fluoro-6-methoxy-3-pyridinyl)pyrazolo[3,4-d]pyrimidin-1-yl]-6-methyl-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]-6-methyl-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]-6-methyl-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)Cc2cc(C)ccc21.

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

The InChIKey is BPOVMWGJYLAQCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22FN7O2/c1-4-19(33)31-11-16(8-14-7-13(2)5-6-18(14)31)32-23-20(22(26)28-12-29-23)21(30-32)15-9-17(25)24(34-3)27-10-15/h4-7,9-10,12,16H,1,8,11H2,2-3H3,(H2,26,28,29).

What are the key properties of 1-[3-[4-amino-3-(5-fluoro-6-methoxy-3-pyridinyl)pyrazolo[3,4-d]pyrimidin-1-yl]-6-methyl-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]-6-methyl-3,4-dihydro-2H-quinolin-1-yl]prop-2-en-1-one has a molecular weight of 459.49 g/mol, XLogP of 3.24, 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]-6-methyl-3,4-dihydro-2H-quinolin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 118025772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).