[6-(4-chlorophenyl)-3-[2-methyl-1-[3-(4-methylpiperazin-1-yl)propyl]benzimidazol-5-yl]-4-oxothieno[3,2-d]pyrimidin-2-yl] 2,2,2-trifluoroacetate

C30H28ClF3N6O3S — CID 140505340

About [6-(4-chlorophenyl)-3-[2-methyl-1-[3-(4-methylpiperazin-1-yl)propyl]benzimidazol-5-yl]-4-oxothieno[3,2-d]pyrimidin-2-yl] 2,2,2-trifluoroacetate

[6-(4-chlorophenyl)-3-[2-methyl-1-[3-(4-methylpiperazin-1-yl)propyl]benzimidazol-5-yl]-4-oxothieno[3,2-d]pyrimidin-2-yl] 2,2,2-trifluoroacetate (PubChem CID 140505340) has the molecular formula C30H28ClF3N6O3S and a molecular weight of 645.11 g/mol. Its IUPAC name is [6-(4-chlorophenyl)-3-[2-methyl-1-[3-(4-methylpiperazin-1-yl)propyl]benzimidazol-5-yl]-4-oxothieno[3,2-d]pyrimidin-2-yl] 2,2,2-trifluoroacetate.

Molecular Properties

• Compound Name: [6-(4-chlorophenyl)-3-[2-methyl-1-[3-(4-methylpiperazin-1-yl)propyl]benzimidazol-5-yl]-4-oxothieno[3,2-d]pyrimidin-2-yl] 2,2,2-trifluoroacetate
• PubChem CID: 140505340
• Molecular Formula: C30H28ClF3N6O3S
• Molecular Weight: 645.11 g/mol
• Exact Mass: 644.16
• IUPAC Name: [6-(4-chlorophenyl)-3-[2-methyl-1-[3-(4-methylpiperazin-1-yl)propyl]benzimidazol-5-yl]-4-oxothieno[3,2-d]pyrimidin-2-yl] 2,2,2-trifluoroacetate
• SMILES: Cc1nc2cc(-n3c(OC(=O)C(F)(F)F)nc4cc(-c5ccc(Cl)cc5)sc4c3=O)ccc2n1CCCN1CCN(C)CC1
• InChI: InChI=1S/C30H28ClF3N6O3S/c1-18-35-22-16-21(8-9-24(22)39(18)11-3-10-38-14-12-37(2)13-15-38)40-27(41)26-23(36-29(40)43-28(42)30(32,33)34)17-25(44-26)19-4-6-20(31)7-5-19/h4-9,16-17H,3,10-15H2,1-2H3
• InChIKey: OAEDPJUNASYRML-UHFFFAOYSA-N
• XLogP: 5.53
• TPSA: 85.49 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	645.11
LogP ≤ 5	5.53
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of [6-(4-chlorophenyl)-3-[2-methyl-1-[3-(4-methylpiperazin-1-yl)propyl]benzimidazol-5-yl]-4-oxothieno[3,2-d]pyrimidin-2-yl] 2,2,2-trifluoroacetate?

The IUPAC name of [6-(4-chlorophenyl)-3-[2-methyl-1-[3-(4-methylpiperazin-1-yl)propyl]benzimidazol-5-yl]-4-oxothieno[3,2-d]pyrimidin-2-yl] 2,2,2-trifluoroacetate (CID 140505340) is [6-(4-chlorophenyl)-3-[2-methyl-1-[3-(4-methylpiperazin-1-yl)propyl]benzimidazol-5-yl]-4-oxothieno[3,2-d]pyrimidin-2-yl] 2,2,2-trifluoroacetate.

What is the SMILES notation for [6-(4-chlorophenyl)-3-[2-methyl-1-[3-(4-methylpiperazin-1-yl)propyl]benzimidazol-5-yl]-4-oxothieno[3,2-d]pyrimidin-2-yl] 2,2,2-trifluoroacetate?

The canonical SMILES for [6-(4-chlorophenyl)-3-[2-methyl-1-[3-(4-methylpiperazin-1-yl)propyl]benzimidazol-5-yl]-4-oxothieno[3,2-d]pyrimidin-2-yl] 2,2,2-trifluoroacetate is Cc1nc2cc(-n3c(OC(=O)C(F)(F)F)nc4cc(-c5ccc(Cl)cc5)sc4c3=O)ccc2n1CCCN1CCN(C)CC1.

What is the InChIKey of [6-(4-chlorophenyl)-3-[2-methyl-1-[3-(4-methylpiperazin-1-yl)propyl]benzimidazol-5-yl]-4-oxothieno[3,2-d]pyrimidin-2-yl] 2,2,2-trifluoroacetate?

The InChIKey is OAEDPJUNASYRML-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28ClF3N6O3S/c1-18-35-22-16-21(8-9-24(22)39(18)11-3-10-38-14-12-37(2)13-15-38)40-27(41)26-23(36-29(40)43-28(42)30(32,33)34)17-25(44-26)19-4-6-20(31)7-5-19/h4-9,16-17H,3,10-15H2,1-2H3.

What are the key properties of [6-(4-chlorophenyl)-3-[2-methyl-1-[3-(4-methylpiperazin-1-yl)propyl]benzimidazol-5-yl]-4-oxothieno[3,2-d]pyrimidin-2-yl] 2,2,2-trifluoroacetate?

[6-(4-chlorophenyl)-3-[2-methyl-1-[3-(4-methylpiperazin-1-yl)propyl]benzimidazol-5-yl]-4-oxothieno[3,2-d]pyrimidin-2-yl] 2,2,2-trifluoroacetate has a molecular weight of 645.11 g/mol, XLogP of 5.53, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [6-(4-chlorophenyl)-3-[2-methyl-1-[3-(4-methylpiperazin-1-yl)propyl]benzimidazol-5-yl]-4-oxothieno[3,2-d]pyrimidin-2-yl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 140505340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).