2-[1-[4-amino-3-(3-fluoro-4-propan-2-yloxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-9-fluoro-3-(3-fluorophenyl)pyrido[1,2-a]pyrimidin-4-one

C30H24F3N7O2 — CID 146421355

About 2-[1-[4-amino-3-(3-fluoro-4-propan-2-yloxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-9-fluoro-3-(3-fluorophenyl)pyrido[1,2-a]pyrimidin-4-one

2-[1-[4-amino-3-(3-fluoro-4-propan-2-yloxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-9-fluoro-3-(3-fluorophenyl)pyrido[1,2-a]pyrimidin-4-one (PubChem CID 146421355) has the molecular formula C30H24F3N7O2 and a molecular weight of 571.56 g/mol. Its IUPAC name is 2-[1-[4-amino-3-(3-fluoro-4-propan-2-yloxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-9-fluoro-3-(3-fluorophenyl)pyrido[1,2-a]pyrimidin-4-one.

Molecular Properties

• Compound Name: 2-[1-[4-amino-3-(3-fluoro-4-propan-2-yloxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-9-fluoro-3-(3-fluorophenyl)pyrido[1,2-a]pyrimidin-4-one
• PubChem CID: 146421355
• Molecular Formula: C30H24F3N7O2
• Molecular Weight: 571.56 g/mol
• Exact Mass: 571.19
• IUPAC Name: 2-[1-[4-amino-3-(3-fluoro-4-propan-2-yloxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-9-fluoro-3-(3-fluorophenyl)pyrido[1,2-a]pyrimidin-4-one
• SMILES: CC(C)Oc1ccc(-c2nn(C(C)c3nc4c(F)cccn4c(=O)c3-c3cccc(F)c3)c3ncnc(N)c23)cc1F
• InChI: InChI=1S/C30H24F3N7O2/c1-15(2)42-22-10-9-18(13-21(22)33)26-24-27(34)35-14-36-29(24)40(38-26)16(3)25-23(17-6-4-7-19(31)12-17)30(41)39-11-5-8-20(32)28(39)37-25/h4-16H,1-3H3,(H2,34,35,36)
• InChIKey: CYEUSHYIVZCMMU-UHFFFAOYSA-N
• XLogP: 5.56
• TPSA: 113.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	571.56
LogP ≤ 5	5.56
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-propan-2-yloxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-9-fluoro-3-(3-fluorophenyl)pyrido[1,2-a]pyrimidin-4-one?

The IUPAC name of 2-[1-[4-amino-3-(3-fluoro-4-propan-2-yloxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-9-fluoro-3-(3-fluorophenyl)pyrido[1,2-a]pyrimidin-4-one (CID 146421355) is 2-[1-[4-amino-3-(3-fluoro-4-propan-2-yloxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-9-fluoro-3-(3-fluorophenyl)pyrido[1,2-a]pyrimidin-4-one.

What is the SMILES notation for 2-[1-[4-amino-3-(3-fluoro-4-propan-2-yloxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-9-fluoro-3-(3-fluorophenyl)pyrido[1,2-a]pyrimidin-4-one?

The canonical SMILES for 2-[1-[4-amino-3-(3-fluoro-4-propan-2-yloxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-9-fluoro-3-(3-fluorophenyl)pyrido[1,2-a]pyrimidin-4-one is CC(C)Oc1ccc(-c2nn(C(C)c3nc4c(F)cccn4c(=O)c3-c3cccc(F)c3)c3ncnc(N)c23)cc1F.

What is the InChIKey of 2-[1-[4-amino-3-(3-fluoro-4-propan-2-yloxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-9-fluoro-3-(3-fluorophenyl)pyrido[1,2-a]pyrimidin-4-one?

The InChIKey is CYEUSHYIVZCMMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H24F3N7O2/c1-15(2)42-22-10-9-18(13-21(22)33)26-24-27(34)35-14-36-29(24)40(38-26)16(3)25-23(17-6-4-7-19(31)12-17)30(41)39-11-5-8-20(32)28(39)37-25/h4-16H,1-3H3,(H2,34,35,36).

What are the key properties of 2-[1-[4-amino-3-(3-fluoro-4-propan-2-yloxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-9-fluoro-3-(3-fluorophenyl)pyrido[1,2-a]pyrimidin-4-one?

2-[1-[4-amino-3-(3-fluoro-4-propan-2-yloxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-9-fluoro-3-(3-fluorophenyl)pyrido[1,2-a]pyrimidin-4-one has a molecular weight of 571.56 g/mol, XLogP of 5.56, 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-propan-2-yloxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-9-fluoro-3-(3-fluorophenyl)pyrido[1,2-a]pyrimidin-4-one is sourced from PubChem (CID 146421355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).