2-[[1,3-dimethyl-7-(4-methylpiperazin-1-yl)-2,4-dioxopyrido[2,3-d]pyrimidin-5-yl]amino]-N-[4-(trifluoromethyl)phenyl]acetamide

C23H26F3N7O3 — CID 164519537

About 2-[[1,3-dimethyl-7-(4-methylpiperazin-1-yl)-2,4-dioxopyrido[2,3-d]pyrimidin-5-yl]amino]-N-[4-(trifluoromethyl)phenyl]acetamide

2-[[1,3-dimethyl-7-(4-methylpiperazin-1-yl)-2,4-dioxopyrido[2,3-d]pyrimidin-5-yl]amino]-N-[4-(trifluoromethyl)phenyl]acetamide (PubChem CID 164519537) has the molecular formula C23H26F3N7O3 and a molecular weight of 505.50 g/mol. Its IUPAC name is 2-[[1,3-dimethyl-7-(4-methylpiperazin-1-yl)-2,4-dioxopyrido[2,3-d]pyrimidin-5-yl]amino]-N-[4-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

• Compound Name: 2-[[1,3-dimethyl-7-(4-methylpiperazin-1-yl)-2,4-dioxopyrido[2,3-d]pyrimidin-5-yl]amino]-N-[4-(trifluoromethyl)phenyl]acetamide
• PubChem CID: 164519537
• Molecular Formula: C23H26F3N7O3
• Molecular Weight: 505.50 g/mol
• Exact Mass: 505.20
• IUPAC Name: 2-[[1,3-dimethyl-7-(4-methylpiperazin-1-yl)-2,4-dioxopyrido[2,3-d]pyrimidin-5-yl]amino]-N-[4-(trifluoromethyl)phenyl]acetamide
• SMILES: CN1CCN(c2cc(NCC(=O)Nc3ccc(C(F)(F)F)cc3)c3c(=O)n(C)c(=O)n(C)c3n2)CC1
• InChI: InChI=1S/C23H26F3N7O3/c1-30-8-10-33(11-9-30)17-12-16(19-20(29-17)31(2)22(36)32(3)21(19)35)27-13-18(34)28-15-6-4-14(5-7-15)23(24,25)26/h4-7,12H,8-11,13H2,1-3H3,(H,27,29)(H,28,34)
• InChIKey: LTBSBNDWVGDOHY-UHFFFAOYSA-N
• XLogP: 1.45
• TPSA: 104.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.50
LogP ≤ 5	1.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[[1,3-dimethyl-7-(4-methylpiperazin-1-yl)-2,4-dioxopyrido[2,3-d]pyrimidin-5-yl]amino]-N-[4-(trifluoromethyl)phenyl]acetamide?

The IUPAC name of 2-[[1,3-dimethyl-7-(4-methylpiperazin-1-yl)-2,4-dioxopyrido[2,3-d]pyrimidin-5-yl]amino]-N-[4-(trifluoromethyl)phenyl]acetamide (CID 164519537) is 2-[[1,3-dimethyl-7-(4-methylpiperazin-1-yl)-2,4-dioxopyrido[2,3-d]pyrimidin-5-yl]amino]-N-[4-(trifluoromethyl)phenyl]acetamide.

What is the SMILES notation for 2-[[1,3-dimethyl-7-(4-methylpiperazin-1-yl)-2,4-dioxopyrido[2,3-d]pyrimidin-5-yl]amino]-N-[4-(trifluoromethyl)phenyl]acetamide?

The canonical SMILES for 2-[[1,3-dimethyl-7-(4-methylpiperazin-1-yl)-2,4-dioxopyrido[2,3-d]pyrimidin-5-yl]amino]-N-[4-(trifluoromethyl)phenyl]acetamide is CN1CCN(c2cc(NCC(=O)Nc3ccc(C(F)(F)F)cc3)c3c(=O)n(C)c(=O)n(C)c3n2)CC1.

What is the InChIKey of 2-[[1,3-dimethyl-7-(4-methylpiperazin-1-yl)-2,4-dioxopyrido[2,3-d]pyrimidin-5-yl]amino]-N-[4-(trifluoromethyl)phenyl]acetamide?

The InChIKey is LTBSBNDWVGDOHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26F3N7O3/c1-30-8-10-33(11-9-30)17-12-16(19-20(29-17)31(2)22(36)32(3)21(19)35)27-13-18(34)28-15-6-4-14(5-7-15)23(24,25)26/h4-7,12H,8-11,13H2,1-3H3,(H,27,29)(H,28,34).

What are the key properties of 2-[[1,3-dimethyl-7-(4-methylpiperazin-1-yl)-2,4-dioxopyrido[2,3-d]pyrimidin-5-yl]amino]-N-[4-(trifluoromethyl)phenyl]acetamide?

2-[[1,3-dimethyl-7-(4-methylpiperazin-1-yl)-2,4-dioxopyrido[2,3-d]pyrimidin-5-yl]amino]-N-[4-(trifluoromethyl)phenyl]acetamide has a molecular weight of 505.50 g/mol, XLogP of 1.45, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[1,3-dimethyl-7-(4-methylpiperazin-1-yl)-2,4-dioxopyrido[2,3-d]pyrimidin-5-yl]amino]-N-[4-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 164519537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).