6-(4-chlorophenyl)-3-[2-(dimethylamino)-1-(3-pyrrolidin-1-ylpropyl)benzimidazol-5-yl]thieno[3,2-d]pyrimidin-4-one;2,2,2-trifluoroacetic acid

C30H30ClF3N6O3S — CID 44533016

About 6-(4-chlorophenyl)-3-[2-(dimethylamino)-1-(3-pyrrolidin-1-ylpropyl)benzimidazol-5-yl]thieno[3,2-d]pyrimidin-4-one;2,2,2-trifluoroacetic acid

6-(4-chlorophenyl)-3-[2-(dimethylamino)-1-(3-pyrrolidin-1-ylpropyl)benzimidazol-5-yl]thieno[3,2-d]pyrimidin-4-one;2,2,2-trifluoroacetic acid (PubChem CID 44533016) has the molecular formula C30H30ClF3N6O3S and a molecular weight of 647.12 g/mol. Its IUPAC name is 6-(4-chlorophenyl)-3-[2-(dimethylamino)-1-(3-pyrrolidin-1-ylpropyl)benzimidazol-5-yl]thieno[3,2-d]pyrimidin-4-one;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 6-(4-chlorophenyl)-3-[2-(dimethylamino)-1-(3-pyrrolidin-1-ylpropyl)benzimidazol-5-yl]thieno[3,2-d]pyrimidin-4-one;2,2,2-trifluoroacetic acid
• PubChem CID: 44533016
• Molecular Formula: C30H30ClF3N6O3S
• Molecular Weight: 647.12 g/mol
• Exact Mass: 646.17
• IUPAC Name: 6-(4-chlorophenyl)-3-[2-(dimethylamino)-1-(3-pyrrolidin-1-ylpropyl)benzimidazol-5-yl]thieno[3,2-d]pyrimidin-4-one;2,2,2-trifluoroacetic acid
• SMILES: CN(C)c1nc2cc(-n3cnc4cc(-c5ccc(Cl)cc5)sc4c3=O)ccc2n1CCCN1CCCC1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C28H29ClN6OS.C2HF3O2/c1-32(2)28-31-22-16-21(10-11-24(22)34(28)15-5-14-33-12-3-4-13-33)35-18-30-23-17-25(37-26(23)27(35)36)19-6-8-20(29)9-7-19;3-2(4,5)1(6)7/h6-11,16-18H,3-5,12-15H2,1-2H3;(H,6,7)
• InChIKey: XHKJVYYAWRNGMP-UHFFFAOYSA-N
• XLogP: 6.30
• TPSA: 96.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	647.12
LogP ≤ 5	6.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 6-(4-chlorophenyl)-3-[2-(dimethylamino)-1-(3-pyrrolidin-1-ylpropyl)benzimidazol-5-yl]thieno[3,2-d]pyrimidin-4-one;2,2,2-trifluoroacetic acid?

The IUPAC name of 6-(4-chlorophenyl)-3-[2-(dimethylamino)-1-(3-pyrrolidin-1-ylpropyl)benzimidazol-5-yl]thieno[3,2-d]pyrimidin-4-one;2,2,2-trifluoroacetic acid (CID 44533016) is 6-(4-chlorophenyl)-3-[2-(dimethylamino)-1-(3-pyrrolidin-1-ylpropyl)benzimidazol-5-yl]thieno[3,2-d]pyrimidin-4-one;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 6-(4-chlorophenyl)-3-[2-(dimethylamino)-1-(3-pyrrolidin-1-ylpropyl)benzimidazol-5-yl]thieno[3,2-d]pyrimidin-4-one;2,2,2-trifluoroacetic acid?

The canonical SMILES for 6-(4-chlorophenyl)-3-[2-(dimethylamino)-1-(3-pyrrolidin-1-ylpropyl)benzimidazol-5-yl]thieno[3,2-d]pyrimidin-4-one;2,2,2-trifluoroacetic acid is CN(C)c1nc2cc(-n3cnc4cc(-c5ccc(Cl)cc5)sc4c3=O)ccc2n1CCCN1CCCC1.O=C(O)C(F)(F)F.

What is the InChIKey of 6-(4-chlorophenyl)-3-[2-(dimethylamino)-1-(3-pyrrolidin-1-ylpropyl)benzimidazol-5-yl]thieno[3,2-d]pyrimidin-4-one;2,2,2-trifluoroacetic acid?

The InChIKey is XHKJVYYAWRNGMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29ClN6OS.C2HF3O2/c1-32(2)28-31-22-16-21(10-11-24(22)34(28)15-5-14-33-12-3-4-13-33)35-18-30-23-17-25(37-26(23)27(35)36)19-6-8-20(29)9-7-19;3-2(4,5)1(6)7/h6-11,16-18H,3-5,12-15H2,1-2H3;(H,6,7).

What are the key properties of 6-(4-chlorophenyl)-3-[2-(dimethylamino)-1-(3-pyrrolidin-1-ylpropyl)benzimidazol-5-yl]thieno[3,2-d]pyrimidin-4-one;2,2,2-trifluoroacetic acid?

6-(4-chlorophenyl)-3-[2-(dimethylamino)-1-(3-pyrrolidin-1-ylpropyl)benzimidazol-5-yl]thieno[3,2-d]pyrimidin-4-one;2,2,2-trifluoroacetic acid has a molecular weight of 647.12 g/mol, XLogP of 6.30, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(4-chlorophenyl)-3-[2-(dimethylamino)-1-(3-pyrrolidin-1-ylpropyl)benzimidazol-5-yl]thieno[3,2-d]pyrimidin-4-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44533016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).