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

C28H25FN8OS — CID 146420792

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

2-[[4-amino-3-(2-tert-butyl-1,3-thiazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3-(3-fluorophenyl)-7-methylpyrido[1,2-a]pyrimidin-4-one (PubChem CID 146420792) has the molecular formula C28H25FN8OS and a molecular weight of 540.63 g/mol. Its IUPAC name is 2-[[4-amino-3-(2-tert-butyl-1,3-thiazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3-(3-fluorophenyl)-7-methylpyrido[1,2-a]pyrimidin-4-one.

Molecular Properties

• Compound Name: 2-[[4-amino-3-(2-tert-butyl-1,3-thiazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3-(3-fluorophenyl)-7-methylpyrido[1,2-a]pyrimidin-4-one
• PubChem CID: 146420792
• Molecular Formula: C28H25FN8OS
• Molecular Weight: 540.63 g/mol
• Exact Mass: 540.19
• IUPAC Name: 2-[[4-amino-3-(2-tert-butyl-1,3-thiazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3-(3-fluorophenyl)-7-methylpyrido[1,2-a]pyrimidin-4-one
• SMILES: Cc1ccc2nc(Cn3nc(-c4cnc(C(C)(C)C)s4)c4c(N)ncnc43)c(-c3cccc(F)c3)c(=O)n2c1
• InChI: InChI=1S/C28H25FN8OS/c1-15-8-9-20-34-18(21(26(38)36(20)12-15)16-6-5-7-17(29)10-16)13-37-25-22(24(30)32-14-33-25)23(35-37)19-11-31-27(39-19)28(2,3)4/h5-12,14H,13H2,1-4H3,(H2,30,32,33)
• InChIKey: ZRSOHVLEHJPZSE-UHFFFAOYSA-N
• XLogP: 5.00
• TPSA: 116.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.63
LogP ≤ 5	5.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of 2-[[4-amino-3-(2-tert-butyl-1,3-thiazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3-(3-fluorophenyl)-7-methylpyrido[1,2-a]pyrimidin-4-one (CID 146420792) is 2-[[4-amino-3-(2-tert-butyl-1,3-thiazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3-(3-fluorophenyl)-7-methylpyrido[1,2-a]pyrimidin-4-one.

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

The canonical SMILES for 2-[[4-amino-3-(2-tert-butyl-1,3-thiazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3-(3-fluorophenyl)-7-methylpyrido[1,2-a]pyrimidin-4-one is Cc1ccc2nc(Cn3nc(-c4cnc(C(C)(C)C)s4)c4c(N)ncnc43)c(-c3cccc(F)c3)c(=O)n2c1.

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

The InChIKey is ZRSOHVLEHJPZSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25FN8OS/c1-15-8-9-20-34-18(21(26(38)36(20)12-15)16-6-5-7-17(29)10-16)13-37-25-22(24(30)32-14-33-25)23(35-37)19-11-31-27(39-19)28(2,3)4/h5-12,14H,13H2,1-4H3,(H2,30,32,33).

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

2-[[4-amino-3-(2-tert-butyl-1,3-thiazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3-(3-fluorophenyl)-7-methylpyrido[1,2-a]pyrimidin-4-one has a molecular weight of 540.63 g/mol, XLogP of 5.00, 4 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-amino-3-(2-tert-butyl-1,3-thiazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3-(3-fluorophenyl)-7-methylpyrido[1,2-a]pyrimidin-4-one is sourced from PubChem (CID 146420792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).