1-[3-[4-amino-3-(3,4-difluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydro-2H-quinolin-1-yl]prop-2-en-1-one

C23H18F2N6O2 — CID 118026052

About 1-[3-[4-amino-3-(3,4-difluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydro-2H-quinolin-1-yl]prop-2-en-1-one

1-[3-[4-amino-3-(3,4-difluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydro-2H-quinolin-1-yl]prop-2-en-1-one (PubChem CID 118026052) has the molecular formula C23H18F2N6O2 and a molecular weight of 448.43 g/mol. Its IUPAC name is 1-[3-[4-amino-3-(3,4-difluoro-5-hydroxyphenyl)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-(3,4-difluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydro-2H-quinolin-1-yl]prop-2-en-1-one
• PubChem CID: 118026052
• Molecular Formula: C23H18F2N6O2
• Molecular Weight: 448.43 g/mol
• Exact Mass: 448.15
• IUPAC Name: 1-[3-[4-amino-3-(3,4-difluoro-5-hydroxyphenyl)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(-c3cc(O)c(F)c(F)c3)c3c(N)ncnc32)Cc2ccccc21
• InChI: InChI=1S/C23H18F2N6O2/c1-2-18(33)30-10-14(7-12-5-3-4-6-16(12)30)31-23-19(22(26)27-11-28-23)21(29-31)13-8-15(24)20(25)17(32)9-13/h2-6,8-9,11,14,32H,1,7,10H2,(H2,26,27,28)
• InChIKey: FESRFQUDEASBCZ-UHFFFAOYSA-N
• XLogP: 3.38
• TPSA: 110.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	448.43
LogP ≤ 5	3.38
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 1-[3-[4-amino-3-(3,4-difluoro-5-hydroxyphenyl)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-(3,4-difluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydro-2H-quinolin-1-yl]prop-2-en-1-one (CID 118026052) is 1-[3-[4-amino-3-(3,4-difluoro-5-hydroxyphenyl)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-(3,4-difluoro-5-hydroxyphenyl)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-(3,4-difluoro-5-hydroxyphenyl)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(-c3cc(O)c(F)c(F)c3)c3c(N)ncnc32)Cc2ccccc21.

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

The InChIKey is FESRFQUDEASBCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18F2N6O2/c1-2-18(33)30-10-14(7-12-5-3-4-6-16(12)30)31-23-19(22(26)27-11-28-23)21(29-31)13-8-15(24)20(25)17(32)9-13/h2-6,8-9,11,14,32H,1,7,10H2,(H2,26,27,28).

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

1-[3-[4-amino-3-(3,4-difluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydro-2H-quinolin-1-yl]prop-2-en-1-one has a molecular weight of 448.43 g/mol, XLogP of 3.38, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[4-amino-3-(3,4-difluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydro-2H-quinolin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 118026052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).