2-[(1S)-1-[4-amino-3-[2-(methoxymethyl)-1,3-thiazol-5-yl]pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-(3-fluorophenyl)-7-methylpyrido[1,2-a]pyrimidin-4-one

C27H23FN8O2S — CID 146420795

About 2-[(1S)-1-[4-amino-3-[2-(methoxymethyl)-1,3-thiazol-5-yl]pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-(3-fluorophenyl)-7-methylpyrido[1,2-a]pyrimidin-4-one

2-[(1S)-1-[4-amino-3-[2-(methoxymethyl)-1,3-thiazol-5-yl]pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-(3-fluorophenyl)-7-methylpyrido[1,2-a]pyrimidin-4-one (PubChem CID 146420795) has the molecular formula C27H23FN8O2S and a molecular weight of 542.60 g/mol. Its IUPAC name is 2-[(1S)-1-[4-amino-3-[2-(methoxymethyl)-1,3-thiazol-5-yl]pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-(3-fluorophenyl)-7-methylpyrido[1,2-a]pyrimidin-4-one.

Molecular Properties

• Compound Name: 2-[(1S)-1-[4-amino-3-[2-(methoxymethyl)-1,3-thiazol-5-yl]pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-(3-fluorophenyl)-7-methylpyrido[1,2-a]pyrimidin-4-one
• PubChem CID: 146420795
• Molecular Formula: C27H23FN8O2S
• Molecular Weight: 542.60 g/mol
• Exact Mass: 542.16
• IUPAC Name: 2-[(1S)-1-[4-amino-3-[2-(methoxymethyl)-1,3-thiazol-5-yl]pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-(3-fluorophenyl)-7-methylpyrido[1,2-a]pyrimidin-4-one
• SMILES: COCc1ncc(-c2nn([C@@H](C)c3nc4ccc(C)cn4c(=O)c3-c3cccc(F)c3)c3ncnc(N)c23)s1
• InChI: InChI=1S/C27H23FN8O2S/c1-14-7-8-19-33-23(21(27(37)35(19)11-14)16-5-4-6-17(28)9-16)15(2)36-26-22(25(29)31-13-32-26)24(34-36)18-10-30-20(39-18)12-38-3/h4-11,13,15H,12H2,1-3H3,(H2,29,31,32)/t15-/m0/s1
• InChIKey: LVUDPVRWHKTGQJ-HNNXBMFYSA-N
• XLogP: 4.41
• TPSA: 126.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	542.60
LogP ≤ 5	4.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-1-[4-amino-3-[2-(methoxymethyl)-1,3-thiazol-5-yl]pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-(3-fluorophenyl)-7-methylpyrido[1,2-a]pyrimidin-4-one?

The IUPAC name of 2-[(1S)-1-[4-amino-3-[2-(methoxymethyl)-1,3-thiazol-5-yl]pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-(3-fluorophenyl)-7-methylpyrido[1,2-a]pyrimidin-4-one (CID 146420795) is 2-[(1S)-1-[4-amino-3-[2-(methoxymethyl)-1,3-thiazol-5-yl]pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-(3-fluorophenyl)-7-methylpyrido[1,2-a]pyrimidin-4-one.

What is the SMILES notation for 2-[(1S)-1-[4-amino-3-[2-(methoxymethyl)-1,3-thiazol-5-yl]pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-(3-fluorophenyl)-7-methylpyrido[1,2-a]pyrimidin-4-one?

The canonical SMILES for 2-[(1S)-1-[4-amino-3-[2-(methoxymethyl)-1,3-thiazol-5-yl]pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-(3-fluorophenyl)-7-methylpyrido[1,2-a]pyrimidin-4-one is COCc1ncc(-c2nn([C@@H](C)c3nc4ccc(C)cn4c(=O)c3-c3cccc(F)c3)c3ncnc(N)c23)s1.

What is the InChIKey of 2-[(1S)-1-[4-amino-3-[2-(methoxymethyl)-1,3-thiazol-5-yl]pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-(3-fluorophenyl)-7-methylpyrido[1,2-a]pyrimidin-4-one?

The InChIKey is LVUDPVRWHKTGQJ-HNNXBMFYSA-N. The full InChI is InChI=1S/C27H23FN8O2S/c1-14-7-8-19-33-23(21(27(37)35(19)11-14)16-5-4-6-17(28)9-16)15(2)36-26-22(25(29)31-13-32-26)24(34-36)18-10-30-20(39-18)12-38-3/h4-11,13,15H,12H2,1-3H3,(H2,29,31,32)/t15-/m0/s1.

What are the key properties of 2-[(1S)-1-[4-amino-3-[2-(methoxymethyl)-1,3-thiazol-5-yl]pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-(3-fluorophenyl)-7-methylpyrido[1,2-a]pyrimidin-4-one?

2-[(1S)-1-[4-amino-3-[2-(methoxymethyl)-1,3-thiazol-5-yl]pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-(3-fluorophenyl)-7-methylpyrido[1,2-a]pyrimidin-4-one has a molecular weight of 542.60 g/mol, XLogP of 4.41, 6 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1S)-1-[4-amino-3-[2-(methoxymethyl)-1,3-thiazol-5-yl]pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-(3-fluorophenyl)-7-methylpyrido[1,2-a]pyrimidin-4-one is sourced from PubChem (CID 146420795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).