N-[4-[[2-amino-3-(3-methyl-3-piperazin-1-ylbut-1-ynyl)-4-pyridinyl]oxy]-3-fluorophenyl]-3-(4-fluorophenyl)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,4-dioxopyrimidine-5-carboxamide

C36H34F2N8O4S — CID 169150239

About N-[4-[[2-amino-3-(3-methyl-3-piperazin-1-ylbut-1-ynyl)-4-pyridinyl]oxy]-3-fluorophenyl]-3-(4-fluorophenyl)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,4-dioxopyrimidine-5-carboxamide

N-[4-[[2-amino-3-(3-methyl-3-piperazin-1-ylbut-1-ynyl)-4-pyridinyl]oxy]-3-fluorophenyl]-3-(4-fluorophenyl)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,4-dioxopyrimidine-5-carboxamide (PubChem CID 169150239) has the molecular formula C36H34F2N8O4S and a molecular weight of 712.78 g/mol. Its IUPAC name is N-[4-[[2-amino-3-(3-methyl-3-piperazin-1-ylbut-1-ynyl)-4-pyridinyl]oxy]-3-fluorophenyl]-3-(4-fluorophenyl)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,4-dioxopyrimidine-5-carboxamide.

Molecular Properties

• Compound Name: N-[4-[[2-amino-3-(3-methyl-3-piperazin-1-ylbut-1-ynyl)-4-pyridinyl]oxy]-3-fluorophenyl]-3-(4-fluorophenyl)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,4-dioxopyrimidine-5-carboxamide
• PubChem CID: 169150239
• Molecular Formula: C36H34F2N8O4S
• Molecular Weight: 712.78 g/mol
• Exact Mass: 712.24
• IUPAC Name: N-[4-[[2-amino-3-(3-methyl-3-piperazin-1-ylbut-1-ynyl)-4-pyridinyl]oxy]-3-fluorophenyl]-3-(4-fluorophenyl)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,4-dioxopyrimidine-5-carboxamide
• SMILES: Cc1nc(Cn2cc(C(=O)Nc3ccc(Oc4ccnc(N)c4C#CC(C)(C)N4CCNCC4)c(F)c3)c(=O)n(-c3ccc(F)cc3)c2=O)cs1
• InChI: InChI=1S/C36H34F2N8O4S/c1-22-42-25(21-51-22)19-44-20-28(34(48)46(35(44)49)26-7-4-23(37)5-8-26)33(47)43-24-6-9-31(29(38)18-24)50-30-11-13-41-32(39)27(30)10-12-36(2,3)45-16-14-40-15-17-45/h4-9,11,13,18,20-21,40H,14-17,19H2,1-3H3,(H2,39,41)(H,43,47)
• InChIKey: IQCMDQXMTPAKHD-UHFFFAOYSA-N
• XLogP: 4.15
• TPSA: 149.40 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	712.78
LogP ≤ 5	4.15
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-[[2-amino-3-(3-methyl-3-piperazin-1-ylbut-1-ynyl)-4-pyridinyl]oxy]-3-fluorophenyl]-3-(4-fluorophenyl)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,4-dioxopyrimidine-5-carboxamide?

The IUPAC name of N-[4-[[2-amino-3-(3-methyl-3-piperazin-1-ylbut-1-ynyl)-4-pyridinyl]oxy]-3-fluorophenyl]-3-(4-fluorophenyl)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,4-dioxopyrimidine-5-carboxamide (CID 169150239) is N-[4-[[2-amino-3-(3-methyl-3-piperazin-1-ylbut-1-ynyl)-4-pyridinyl]oxy]-3-fluorophenyl]-3-(4-fluorophenyl)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,4-dioxopyrimidine-5-carboxamide.

What is the SMILES notation for N-[4-[[2-amino-3-(3-methyl-3-piperazin-1-ylbut-1-ynyl)-4-pyridinyl]oxy]-3-fluorophenyl]-3-(4-fluorophenyl)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,4-dioxopyrimidine-5-carboxamide?

The canonical SMILES for N-[4-[[2-amino-3-(3-methyl-3-piperazin-1-ylbut-1-ynyl)-4-pyridinyl]oxy]-3-fluorophenyl]-3-(4-fluorophenyl)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,4-dioxopyrimidine-5-carboxamide is Cc1nc(Cn2cc(C(=O)Nc3ccc(Oc4ccnc(N)c4C#CC(C)(C)N4CCNCC4)c(F)c3)c(=O)n(-c3ccc(F)cc3)c2=O)cs1.

What is the InChIKey of N-[4-[[2-amino-3-(3-methyl-3-piperazin-1-ylbut-1-ynyl)-4-pyridinyl]oxy]-3-fluorophenyl]-3-(4-fluorophenyl)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,4-dioxopyrimidine-5-carboxamide?

The InChIKey is IQCMDQXMTPAKHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H34F2N8O4S/c1-22-42-25(21-51-22)19-44-20-28(34(48)46(35(44)49)26-7-4-23(37)5-8-26)33(47)43-24-6-9-31(29(38)18-24)50-30-11-13-41-32(39)27(30)10-12-36(2,3)45-16-14-40-15-17-45/h4-9,11,13,18,20-21,40H,14-17,19H2,1-3H3,(H2,39,41)(H,43,47).

What are the key properties of N-[4-[[2-amino-3-(3-methyl-3-piperazin-1-ylbut-1-ynyl)-4-pyridinyl]oxy]-3-fluorophenyl]-3-(4-fluorophenyl)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,4-dioxopyrimidine-5-carboxamide?

N-[4-[[2-amino-3-(3-methyl-3-piperazin-1-ylbut-1-ynyl)-4-pyridinyl]oxy]-3-fluorophenyl]-3-(4-fluorophenyl)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,4-dioxopyrimidine-5-carboxamide has a molecular weight of 712.78 g/mol, XLogP of 4.15, 8 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[[2-amino-3-(3-methyl-3-piperazin-1-ylbut-1-ynyl)-4-pyridinyl]oxy]-3-fluorophenyl]-3-(4-fluorophenyl)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,4-dioxopyrimidine-5-carboxamide is sourced from PubChem (CID 169150239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).