2-[4-[(6-chloro-2-methylindazol-5-yl)amino]-2,6-dioxo-3-[(2,4,5-trifluorophenyl)methyl]pyrimidin-1-yl]-N-[2-(dimethylamino)ethyl]acetamide

C25H25ClF3N7O3 — CID 170558202

About 2-[4-[(6-chloro-2-methylindazol-5-yl)amino]-2,6-dioxo-3-[(2,4,5-trifluorophenyl)methyl]pyrimidin-1-yl]-N-[2-(dimethylamino)ethyl]acetamide

2-[4-[(6-chloro-2-methylindazol-5-yl)amino]-2,6-dioxo-3-[(2,4,5-trifluorophenyl)methyl]pyrimidin-1-yl]-N-[2-(dimethylamino)ethyl]acetamide (PubChem CID 170558202) has the molecular formula C25H25ClF3N7O3 and a molecular weight of 563.97 g/mol. Its IUPAC name is 2-[4-[(6-chloro-2-methylindazol-5-yl)amino]-2,6-dioxo-3-[(2,4,5-trifluorophenyl)methyl]pyrimidin-1-yl]-N-[2-(dimethylamino)ethyl]acetamide.

Molecular Properties

• Compound Name: 2-[4-[(6-chloro-2-methylindazol-5-yl)amino]-2,6-dioxo-3-[(2,4,5-trifluorophenyl)methyl]pyrimidin-1-yl]-N-[2-(dimethylamino)ethyl]acetamide
• PubChem CID: 170558202
• Molecular Formula: C25H25ClF3N7O3
• Molecular Weight: 563.97 g/mol
• Exact Mass: 563.17
• IUPAC Name: 2-[4-[(6-chloro-2-methylindazol-5-yl)amino]-2,6-dioxo-3-[(2,4,5-trifluorophenyl)methyl]pyrimidin-1-yl]-N-[2-(dimethylamino)ethyl]acetamide
• SMILES: CN(C)CCNC(=O)Cn1c(=O)cc(Nc2cc3cn(C)nc3cc2Cl)n(Cc2cc(F)c(F)cc2F)c1=O
• InChI: InChI=1S/C25H25ClF3N7O3/c1-33(2)5-4-30-23(37)13-36-24(38)10-22(31-21-7-15-11-34(3)32-20(15)8-16(21)26)35(25(36)39)12-14-6-18(28)19(29)9-17(14)27/h6-11,31H,4-5,12-13H2,1-3H3,(H,30,37)
• InChIKey: URTDERLXYSAQFX-UHFFFAOYSA-N
• XLogP: 2.44
• TPSA: 106.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	563.97
LogP ≤ 5	2.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(6-chloro-2-methylindazol-5-yl)amino]-2,6-dioxo-3-[(2,4,5-trifluorophenyl)methyl]pyrimidin-1-yl]-N-[2-(dimethylamino)ethyl]acetamide?

The IUPAC name of 2-[4-[(6-chloro-2-methylindazol-5-yl)amino]-2,6-dioxo-3-[(2,4,5-trifluorophenyl)methyl]pyrimidin-1-yl]-N-[2-(dimethylamino)ethyl]acetamide (CID 170558202) is 2-[4-[(6-chloro-2-methylindazol-5-yl)amino]-2,6-dioxo-3-[(2,4,5-trifluorophenyl)methyl]pyrimidin-1-yl]-N-[2-(dimethylamino)ethyl]acetamide.

What is the SMILES notation for 2-[4-[(6-chloro-2-methylindazol-5-yl)amino]-2,6-dioxo-3-[(2,4,5-trifluorophenyl)methyl]pyrimidin-1-yl]-N-[2-(dimethylamino)ethyl]acetamide?

The canonical SMILES for 2-[4-[(6-chloro-2-methylindazol-5-yl)amino]-2,6-dioxo-3-[(2,4,5-trifluorophenyl)methyl]pyrimidin-1-yl]-N-[2-(dimethylamino)ethyl]acetamide is CN(C)CCNC(=O)Cn1c(=O)cc(Nc2cc3cn(C)nc3cc2Cl)n(Cc2cc(F)c(F)cc2F)c1=O.

What is the InChIKey of 2-[4-[(6-chloro-2-methylindazol-5-yl)amino]-2,6-dioxo-3-[(2,4,5-trifluorophenyl)methyl]pyrimidin-1-yl]-N-[2-(dimethylamino)ethyl]acetamide?

The InChIKey is URTDERLXYSAQFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClF3N7O3/c1-33(2)5-4-30-23(37)13-36-24(38)10-22(31-21-7-15-11-34(3)32-20(15)8-16(21)26)35(25(36)39)12-14-6-18(28)19(29)9-17(14)27/h6-11,31H,4-5,12-13H2,1-3H3,(H,30,37).

What are the key properties of 2-[4-[(6-chloro-2-methylindazol-5-yl)amino]-2,6-dioxo-3-[(2,4,5-trifluorophenyl)methyl]pyrimidin-1-yl]-N-[2-(dimethylamino)ethyl]acetamide?

2-[4-[(6-chloro-2-methylindazol-5-yl)amino]-2,6-dioxo-3-[(2,4,5-trifluorophenyl)methyl]pyrimidin-1-yl]-N-[2-(dimethylamino)ethyl]acetamide has a molecular weight of 563.97 g/mol, XLogP of 2.44, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(6-chloro-2-methylindazol-5-yl)amino]-2,6-dioxo-3-[(2,4,5-trifluorophenyl)methyl]pyrimidin-1-yl]-N-[2-(dimethylamino)ethyl]acetamide is sourced from PubChem (CID 170558202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).