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

C29H24N6O3 — CID 141448704

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

1-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-4-hydroxy-3,4-dihydro-2H-quinolin-1-yl]prop-2-en-1-one (PubChem CID 141448704) has the molecular formula C29H24N6O3 and a molecular weight of 504.55 g/mol. Its IUPAC name is 1-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-4-hydroxy-3,4-dihydro-2H-quinolin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-4-hydroxy-3,4-dihydro-2H-quinolin-1-yl]prop-2-en-1-one
• PubChem CID: 141448704
• Molecular Formula: C29H24N6O3
• Molecular Weight: 504.55 g/mol
• Exact Mass: 504.19
• IUPAC Name: 1-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-4-hydroxy-3,4-dihydro-2H-quinolin-1-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1CC(n2nc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C(O)c2ccccc21
• InChI: InChI=1S/C29H24N6O3/c1-2-24(36)34-16-23(27(37)21-10-6-7-11-22(21)34)35-29-25(28(30)31-17-32-29)26(33-35)18-12-14-20(15-13-18)38-19-8-4-3-5-9-19/h2-15,17,23,27,37H,1,16H2,(H2,30,31,32)
• InChIKey: RWOKMVOCTZEVAY-UHFFFAOYSA-N
• XLogP: 4.68
• TPSA: 119.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.55
LogP ≤ 5	4.68
H-Bond Donors ≤ 5	2
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-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-4-hydroxy-3,4-dihydro-2H-quinolin-1-yl]prop-2-en-1-one?

The IUPAC name of 1-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-4-hydroxy-3,4-dihydro-2H-quinolin-1-yl]prop-2-en-1-one (CID 141448704) is 1-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-4-hydroxy-3,4-dihydro-2H-quinolin-1-yl]prop-2-en-1-one.

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

The canonical SMILES for 1-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-4-hydroxy-3,4-dihydro-2H-quinolin-1-yl]prop-2-en-1-one is C=CC(=O)N1CC(n2nc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C(O)c2ccccc21.

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

The InChIKey is RWOKMVOCTZEVAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24N6O3/c1-2-24(36)34-16-23(27(37)21-10-6-7-11-22(21)34)35-29-25(28(30)31-17-32-29)26(33-35)18-12-14-20(15-13-18)38-19-8-4-3-5-9-19/h2-15,17,23,27,37H,1,16H2,(H2,30,31,32).

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

1-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-4-hydroxy-3,4-dihydro-2H-quinolin-1-yl]prop-2-en-1-one has a molecular weight of 504.55 g/mol, XLogP of 4.68, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-4-hydroxy-3,4-dihydro-2H-quinolin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 141448704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).