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

C29H27FN8OS — CID 146420791

About 2-[(1S)-1-[4-amino-3-(2-tert-butyl-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-tert-butyl-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 146420791) has the molecular formula C29H27FN8OS and a molecular weight of 554.66 g/mol. Its IUPAC name is 2-[(1S)-1-[4-amino-3-(2-tert-butyl-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-tert-butyl-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: 146420791
• Molecular Formula: C29H27FN8OS
• Molecular Weight: 554.66 g/mol
• Exact Mass: 554.20
• IUPAC Name: 2-[(1S)-1-[4-amino-3-(2-tert-butyl-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: Cc1ccc2nc([C@H](C)n3nc(-c4cnc(C(C)(C)C)s4)c4c(N)ncnc43)c(-c3cccc(F)c3)c(=O)n2c1
• InChI: InChI=1S/C29H27FN8OS/c1-15-9-10-20-35-23(21(27(39)37(20)13-15)17-7-6-8-18(30)11-17)16(2)38-26-22(25(31)33-14-34-26)24(36-38)19-12-32-28(40-19)29(3,4)5/h6-14,16H,1-5H3,(H2,31,33,34)/t16-/m0/s1
• InChIKey: IWQJSMCYASIQFZ-INIZCTEOSA-N
• XLogP: 5.56
• TPSA: 116.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.66
LogP ≤ 5	5.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-1-[4-amino-3-(2-tert-butyl-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-tert-butyl-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 146420791) is 2-[(1S)-1-[4-amino-3-(2-tert-butyl-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-tert-butyl-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-tert-butyl-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 Cc1ccc2nc([C@H](C)n3nc(-c4cnc(C(C)(C)C)s4)c4c(N)ncnc43)c(-c3cccc(F)c3)c(=O)n2c1.

What is the InChIKey of 2-[(1S)-1-[4-amino-3-(2-tert-butyl-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 IWQJSMCYASIQFZ-INIZCTEOSA-N. The full InChI is InChI=1S/C29H27FN8OS/c1-15-9-10-20-35-23(21(27(39)37(20)13-15)17-7-6-8-18(30)11-17)16(2)38-26-22(25(31)33-14-34-26)24(36-38)19-12-32-28(40-19)29(3,4)5/h6-14,16H,1-5H3,(H2,31,33,34)/t16-/m0/s1.

What are the key properties of 2-[(1S)-1-[4-amino-3-(2-tert-butyl-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-tert-butyl-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 554.66 g/mol, XLogP of 5.56, 4 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1S)-1-[4-amino-3-(2-tert-butyl-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 146420791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).