2-[1-[4-amino-3-(3-fluoro-4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-cyclopropyl-5-fluoroquinazolin-4-one

C₂₅H₂₁F₂N₇O₂ — CID 146635415

About 2-[1-[4-amino-3-(3-fluoro-4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-cyclopropyl-5-fluoroquinazolin-4-one

2-[1-[4-amino-3-(3-fluoro-4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-cyclopropyl-5-fluoroquinazolin-4-one (PubChem CID 146635415) has the molecular formula C₂₅H₂₁F₂N₇O₂ and a molecular weight of 489.49 g/mol. Its IUPAC name is 2-[1-[4-amino-3-(3-fluoro-4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-cyclopropyl-5-fluoroquinazolin-4-one.

Molecular Properties

• Compound Name: 2-[1-[4-amino-3-(3-fluoro-4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-cyclopropyl-5-fluoroquinazolin-4-one
• PubChem CID: 146635415
• Molecular Formula: C₂₅H₂₁F₂N₇O₂
• Molecular Weight: 489.49 g/mol
• Exact Mass: 489.17
• IUPAC Name: 2-[1-[4-amino-3-(3-fluoro-4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-cyclopropyl-5-fluoroquinazolin-4-one
• SMILES: COc1ccc(-c2nn(C(C)c3nc4cccc(F)c4c(=O)n3C3CC3)c3ncnc(N)c23)cc1F
• InChI: InChI=1S/C25H21F2N7O2/c1-12(23-31-17-5-3-4-15(26)19(17)25(35)33(23)14-7-8-14)34-24-20(22(28)29-11-30-24)21(32-34)13-6-9-18(36-2)16(27)10-13/h3-6,9-12,14H,7-8H2,1-2H3,(H2,28,29,30)
• InChIKey: MZRPSBGAFJLEDL-UHFFFAOYSA-N
• XLogP: 4.02
• TPSA: 113.74 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	489.49
LogP ≤ 5	4.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[1-[4-amino-3-(3-fluoro-4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-cyclopropyl-5-fluoroquinazolin-4-one?

The IUPAC name of 2-[1-[4-amino-3-(3-fluoro-4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-cyclopropyl-5-fluoroquinazolin-4-one (CID 146635415) is 2-[1-[4-amino-3-(3-fluoro-4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-cyclopropyl-5-fluoroquinazolin-4-one.

What is the SMILES notation for 2-[1-[4-amino-3-(3-fluoro-4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-cyclopropyl-5-fluoroquinazolin-4-one?

The canonical SMILES for 2-[1-[4-amino-3-(3-fluoro-4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-cyclopropyl-5-fluoroquinazolin-4-one is COc1ccc(-c2nn(C(C)c3nc4cccc(F)c4c(=O)n3C3CC3)c3ncnc(N)c23)cc1F.

What is the InChIKey of 2-[1-[4-amino-3-(3-fluoro-4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-cyclopropyl-5-fluoroquinazolin-4-one?

The InChIKey is MZRPSBGAFJLEDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21F2N7O2/c1-12(23-31-17-5-3-4-15(26)19(17)25(35)33(23)14-7-8-14)34-24-20(22(28)29-11-30-24)21(32-34)13-6-9-18(36-2)16(27)10-13/h3-6,9-12,14H,7-8H2,1-2H3,(H2,28,29,30).

What are the key properties of 2-[1-[4-amino-3-(3-fluoro-4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-cyclopropyl-5-fluoroquinazolin-4-one?

2-[1-[4-amino-3-(3-fluoro-4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-cyclopropyl-5-fluoroquinazolin-4-one has a molecular weight of 489.49 g/mol, XLogP of 4.02, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[4-amino-3-(3-fluoro-4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-cyclopropyl-5-fluoroquinazolin-4-one is sourced from PubChem (CID 146635415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 146635415 — identifiers, structure, computed properties (public domain)

How this page is built: methodology · editorial policy & corrections.