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

C26H25F2N7O2 — CID 162671023

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

2-[1-[4-amino-3-(3-fluoro-4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-5-fluoro-3-(2-methylpropyl)quinazolin-4-one (PubChem CID 162671023) has the molecular formula C26H25F2N7O2 and a molecular weight of 505.53 g/mol. Its IUPAC name is 2-[1-[4-amino-3-(3-fluoro-4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-5-fluoro-3-(2-methylpropyl)quinazolin-4-one.

Molecular Properties

• Compound Name: 2-[1-[4-amino-3-(3-fluoro-4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-5-fluoro-3-(2-methylpropyl)quinazolin-4-one
• PubChem CID: 162671023
• Molecular Formula: C26H25F2N7O2
• Molecular Weight: 505.53 g/mol
• Exact Mass: 505.20
• IUPAC Name: 2-[1-[4-amino-3-(3-fluoro-4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-5-fluoro-3-(2-methylpropyl)quinazolin-4-one
• SMILES: COc1ccc(-c2nn(C(C)c3nc4cccc(F)c4c(=O)n3CC(C)C)c3ncnc(N)c23)cc1F
• InChI: InChI=1S/C26H25F2N7O2/c1-13(2)11-34-24(32-18-7-5-6-16(27)20(18)26(34)36)14(3)35-25-21(23(29)30-12-31-25)22(33-35)15-8-9-19(37-4)17(28)10-15/h5-10,12-14H,11H2,1-4H3,(H2,29,30,31)
• InChIKey: MJFMKOYUDPUJJX-UHFFFAOYSA-N
• XLogP: 4.34
• TPSA: 113.74 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.53
LogP ≤ 5	4.34
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]-5-fluoro-3-(2-methylpropyl)quinazolin-4-one?

The IUPAC name of 2-[1-[4-amino-3-(3-fluoro-4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-5-fluoro-3-(2-methylpropyl)quinazolin-4-one (CID 162671023) is 2-[1-[4-amino-3-(3-fluoro-4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-5-fluoro-3-(2-methylpropyl)quinazolin-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]-5-fluoro-3-(2-methylpropyl)quinazolin-4-one?

The canonical SMILES for 2-[1-[4-amino-3-(3-fluoro-4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-5-fluoro-3-(2-methylpropyl)quinazolin-4-one is COc1ccc(-c2nn(C(C)c3nc4cccc(F)c4c(=O)n3CC(C)C)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]-5-fluoro-3-(2-methylpropyl)quinazolin-4-one?

The InChIKey is MJFMKOYUDPUJJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25F2N7O2/c1-13(2)11-34-24(32-18-7-5-6-16(27)20(18)26(34)36)14(3)35-25-21(23(29)30-12-31-25)22(33-35)15-8-9-19(37-4)17(28)10-15/h5-10,12-14H,11H2,1-4H3,(H2,29,30,31).

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

2-[1-[4-amino-3-(3-fluoro-4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-5-fluoro-3-(2-methylpropyl)quinazolin-4-one has a molecular weight of 505.53 g/mol, XLogP of 4.34, 6 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]-5-fluoro-3-(2-methylpropyl)quinazolin-4-one is sourced from PubChem (CID 162671023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).