4-[4-[[4-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxyphenyl]-4-ethylpiperazin-4-ium-1-carboxylic acid

C32H40F3N8O5+ — CID 118105657

About 4-[4-[[4-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxyphenyl]-4-ethylpiperazin-4-ium-1-carboxylic acid

4-[4-[[4-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxyphenyl]-4-ethylpiperazin-4-ium-1-carboxylic acid (PubChem CID 118105657) has the molecular formula C32H40F3N8O5+ and a molecular weight of 673.72 g/mol. Its IUPAC name is 4-[4-[[4-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxyphenyl]-4-ethylpiperazin-4-ium-1-carboxylic acid.

Molecular Properties

• Compound Name: 4-[4-[[4-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxyphenyl]-4-ethylpiperazin-4-ium-1-carboxylic acid
• PubChem CID: 118105657
• Molecular Formula: C32H40F3N8O5+
• Molecular Weight: 673.72 g/mol
• Exact Mass: 673.31
• IUPAC Name: 4-[4-[[4-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxyphenyl]-4-ethylpiperazin-4-ium-1-carboxylic acid
• SMILES: CC[N+]1(c2ccc(Nc3ncc(C(F)(F)F)c(Nc4ccc(N5CCN(C(C)=O)CC5)cc4OC)n3)c(OC)c2)CCN(C(=O)O)CC1
• InChI: InChI=1S/C32H39F3N8O5/c1-5-43(16-14-42(15-17-43)31(45)46)23-7-9-26(28(19-23)48-4)38-30-36-20-24(32(33,34)35)29(39-30)37-25-8-6-22(18-27(25)47-3)41-12-10-40(11-13-41)21(2)44/h6-9,18-20H,5,10-17H2,1-4H3,(H2-,36,37,38,39,45,46)/p+1
• InChIKey: SFTJNEYCHKXNNT-UHFFFAOYSA-O
• XLogP: 4.99
• TPSA: 132.39 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	673.72
LogP ≤ 5	4.99
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[4-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxyphenyl]-4-ethylpiperazin-4-ium-1-carboxylic acid?

The IUPAC name of 4-[4-[[4-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxyphenyl]-4-ethylpiperazin-4-ium-1-carboxylic acid (CID 118105657) is 4-[4-[[4-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxyphenyl]-4-ethylpiperazin-4-ium-1-carboxylic acid.

What is the SMILES notation for 4-[4-[[4-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxyphenyl]-4-ethylpiperazin-4-ium-1-carboxylic acid?

The canonical SMILES for 4-[4-[[4-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxyphenyl]-4-ethylpiperazin-4-ium-1-carboxylic acid is CC[N+]1(c2ccc(Nc3ncc(C(F)(F)F)c(Nc4ccc(N5CCN(C(C)=O)CC5)cc4OC)n3)c(OC)c2)CCN(C(=O)O)CC1.

What is the InChIKey of 4-[4-[[4-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxyphenyl]-4-ethylpiperazin-4-ium-1-carboxylic acid?

The InChIKey is SFTJNEYCHKXNNT-UHFFFAOYSA-O. The full InChI is InChI=1S/C32H39F3N8O5/c1-5-43(16-14-42(15-17-43)31(45)46)23-7-9-26(28(19-23)48-4)38-30-36-20-24(32(33,34)35)29(39-30)37-25-8-6-22(18-27(25)47-3)41-12-10-40(11-13-41)21(2)44/h6-9,18-20H,5,10-17H2,1-4H3,(H2-,36,37,38,39,45,46)/p+1.

What are the key properties of 4-[4-[[4-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxyphenyl]-4-ethylpiperazin-4-ium-1-carboxylic acid?

4-[4-[[4-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxyphenyl]-4-ethylpiperazin-4-ium-1-carboxylic acid has a molecular weight of 673.72 g/mol, XLogP of 4.99, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[[4-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxyphenyl]-4-ethylpiperazin-4-ium-1-carboxylic acid is sourced from PubChem (CID 118105657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).