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

C27H21F2N9O2S — CID 146421545

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

N-[5-[4-amino-1-[1-[7-fluoro-3-(3-fluorophenyl)-4-oxopyrido[1,2-a]pyrimidin-2-yl]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-thiazol-2-yl]-N-methylacetamide (PubChem CID 146421545) has the molecular formula C27H21F2N9O2S and a molecular weight of 573.59 g/mol. Its IUPAC name is N-[5-[4-amino-1-[1-[7-fluoro-3-(3-fluorophenyl)-4-oxopyrido[1,2-a]pyrimidin-2-yl]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-thiazol-2-yl]-N-methylacetamide.

Molecular Properties

• Compound Name: N-[5-[4-amino-1-[1-[7-fluoro-3-(3-fluorophenyl)-4-oxopyrido[1,2-a]pyrimidin-2-yl]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-thiazol-2-yl]-N-methylacetamide
• PubChem CID: 146421545
• Molecular Formula: C27H21F2N9O2S
• Molecular Weight: 573.59 g/mol
• Exact Mass: 573.15
• IUPAC Name: N-[5-[4-amino-1-[1-[7-fluoro-3-(3-fluorophenyl)-4-oxopyrido[1,2-a]pyrimidin-2-yl]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-thiazol-2-yl]-N-methylacetamide
• SMILES: CC(=O)N(C)c1ncc(-c2nn(C(C)c3nc4ccc(F)cn4c(=O)c3-c3cccc(F)c3)c3ncnc(N)c23)s1
• InChI: InChI=1S/C27H21F2N9O2S/c1-13(22-20(15-5-4-6-16(28)9-15)26(40)37-11-17(29)7-8-19(37)34-22)38-25-21(24(30)32-12-33-25)23(35-38)18-10-31-27(41-18)36(3)14(2)39/h4-13H,1-3H3,(H2,30,32,33)
• InChIKey: XPJPDMCUCHSARP-UHFFFAOYSA-N
• XLogP: 4.08
• TPSA: 137.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	573.59
LogP ≤ 5	4.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

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

The IUPAC name of N-[5-[4-amino-1-[1-[7-fluoro-3-(3-fluorophenyl)-4-oxopyrido[1,2-a]pyrimidin-2-yl]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-thiazol-2-yl]-N-methylacetamide (CID 146421545) is N-[5-[4-amino-1-[1-[7-fluoro-3-(3-fluorophenyl)-4-oxopyrido[1,2-a]pyrimidin-2-yl]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-thiazol-2-yl]-N-methylacetamide.

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

The canonical SMILES for N-[5-[4-amino-1-[1-[7-fluoro-3-(3-fluorophenyl)-4-oxopyrido[1,2-a]pyrimidin-2-yl]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-thiazol-2-yl]-N-methylacetamide is CC(=O)N(C)c1ncc(-c2nn(C(C)c3nc4ccc(F)cn4c(=O)c3-c3cccc(F)c3)c3ncnc(N)c23)s1.

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

The InChIKey is XPJPDMCUCHSARP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21F2N9O2S/c1-13(22-20(15-5-4-6-16(28)9-15)26(40)37-11-17(29)7-8-19(37)34-22)38-25-21(24(30)32-12-33-25)23(35-38)18-10-31-27(41-18)36(3)14(2)39/h4-13H,1-3H3,(H2,30,32,33).

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

N-[5-[4-amino-1-[1-[7-fluoro-3-(3-fluorophenyl)-4-oxopyrido[1,2-a]pyrimidin-2-yl]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-thiazol-2-yl]-N-methylacetamide has a molecular weight of 573.59 g/mol, XLogP of 4.08, 5 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[4-amino-1-[1-[7-fluoro-3-(3-fluorophenyl)-4-oxopyrido[1,2-a]pyrimidin-2-yl]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-thiazol-2-yl]-N-methylacetamide is sourced from PubChem (CID 146421545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).