5-[4-amino-1-[(1R)-1-[7-fluoro-3-(3-fluorophenyl)-4-oxopyrido[1,2-a]pyrimidin-2-yl]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-3-fluoro-2-methoxybenzonitrile

C29H19F3N8O2 — CID 146421346

About 5-[4-amino-1-[(1R)-1-[7-fluoro-3-(3-fluorophenyl)-4-oxopyrido[1,2-a]pyrimidin-2-yl]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-3-fluoro-2-methoxybenzonitrile

5-[4-amino-1-[(1R)-1-[7-fluoro-3-(3-fluorophenyl)-4-oxopyrido[1,2-a]pyrimidin-2-yl]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-3-fluoro-2-methoxybenzonitrile (PubChem CID 146421346) has the molecular formula C29H19F3N8O2 and a molecular weight of 568.52 g/mol. Its IUPAC name is 5-[4-amino-1-[(1R)-1-[7-fluoro-3-(3-fluorophenyl)-4-oxopyrido[1,2-a]pyrimidin-2-yl]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-3-fluoro-2-methoxybenzonitrile.

Molecular Properties

• Compound Name: 5-[4-amino-1-[(1R)-1-[7-fluoro-3-(3-fluorophenyl)-4-oxopyrido[1,2-a]pyrimidin-2-yl]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-3-fluoro-2-methoxybenzonitrile
• PubChem CID: 146421346
• Molecular Formula: C29H19F3N8O2
• Molecular Weight: 568.52 g/mol
• Exact Mass: 568.16
• IUPAC Name: 5-[4-amino-1-[(1R)-1-[7-fluoro-3-(3-fluorophenyl)-4-oxopyrido[1,2-a]pyrimidin-2-yl]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-3-fluoro-2-methoxybenzonitrile
• SMILES: COc1c(F)cc(-c2nn([C@H](C)c3nc4ccc(F)cn4c(=O)c3-c3cccc(F)c3)c3ncnc(N)c23)cc1C#N
• InChI: InChI=1S/C29H19F3N8O2/c1-14(24-22(15-4-3-5-18(30)9-15)29(41)39-12-19(31)6-7-21(39)37-24)40-28-23(27(34)35-13-36-28)25(38-40)16-8-17(11-33)26(42-2)20(32)10-16/h3-10,12-14H,1-2H3,(H2,34,35,36)/t14-/m1/s1
• InChIKey: ORMUXHYFVFAHKF-CQSZACIVSA-N
• XLogP: 4.66
• TPSA: 137.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	568.52
LogP ≤ 5	4.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 5-[4-amino-1-[(1R)-1-[7-fluoro-3-(3-fluorophenyl)-4-oxopyrido[1,2-a]pyrimidin-2-yl]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-3-fluoro-2-methoxybenzonitrile?

The IUPAC name of 5-[4-amino-1-[(1R)-1-[7-fluoro-3-(3-fluorophenyl)-4-oxopyrido[1,2-a]pyrimidin-2-yl]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-3-fluoro-2-methoxybenzonitrile (CID 146421346) is 5-[4-amino-1-[(1R)-1-[7-fluoro-3-(3-fluorophenyl)-4-oxopyrido[1,2-a]pyrimidin-2-yl]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-3-fluoro-2-methoxybenzonitrile.

What is the SMILES notation for 5-[4-amino-1-[(1R)-1-[7-fluoro-3-(3-fluorophenyl)-4-oxopyrido[1,2-a]pyrimidin-2-yl]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-3-fluoro-2-methoxybenzonitrile?

The canonical SMILES for 5-[4-amino-1-[(1R)-1-[7-fluoro-3-(3-fluorophenyl)-4-oxopyrido[1,2-a]pyrimidin-2-yl]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-3-fluoro-2-methoxybenzonitrile is COc1c(F)cc(-c2nn([C@H](C)c3nc4ccc(F)cn4c(=O)c3-c3cccc(F)c3)c3ncnc(N)c23)cc1C#N.

What is the InChIKey of 5-[4-amino-1-[(1R)-1-[7-fluoro-3-(3-fluorophenyl)-4-oxopyrido[1,2-a]pyrimidin-2-yl]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-3-fluoro-2-methoxybenzonitrile?

The InChIKey is ORMUXHYFVFAHKF-CQSZACIVSA-N. The full InChI is InChI=1S/C29H19F3N8O2/c1-14(24-22(15-4-3-5-18(30)9-15)29(41)39-12-19(31)6-7-21(39)37-24)40-28-23(27(34)35-13-36-28)25(38-40)16-8-17(11-33)26(42-2)20(32)10-16/h3-10,12-14H,1-2H3,(H2,34,35,36)/t14-/m1/s1.

What are the key properties of 5-[4-amino-1-[(1R)-1-[7-fluoro-3-(3-fluorophenyl)-4-oxopyrido[1,2-a]pyrimidin-2-yl]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-3-fluoro-2-methoxybenzonitrile?

5-[4-amino-1-[(1R)-1-[7-fluoro-3-(3-fluorophenyl)-4-oxopyrido[1,2-a]pyrimidin-2-yl]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-3-fluoro-2-methoxybenzonitrile has a molecular weight of 568.52 g/mol, XLogP of 4.66, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-amino-1-[(1R)-1-[7-fluoro-3-(3-fluorophenyl)-4-oxopyrido[1,2-a]pyrimidin-2-yl]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-3-fluoro-2-methoxybenzonitrile is sourced from PubChem (CID 146421346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).