4-[6-(4-chlorophenyl)thieno[3,2-d]pyrimidin-4-yl]-N-(2-pyrrolidin-1-ylethyl)-1,4-diazepane-1-carboxamide;2,2,2-trifluoroacetic acid

C26H30ClF3N6O3S — CID 44527195

About 4-[6-(4-chlorophenyl)thieno[3,2-d]pyrimidin-4-yl]-N-(2-pyrrolidin-1-ylethyl)-1,4-diazepane-1-carboxamide;2,2,2-trifluoroacetic acid

4-[6-(4-chlorophenyl)thieno[3,2-d]pyrimidin-4-yl]-N-(2-pyrrolidin-1-ylethyl)-1,4-diazepane-1-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 44527195) has the molecular formula C26H30ClF3N6O3S and a molecular weight of 599.08 g/mol. Its IUPAC name is 4-[6-(4-chlorophenyl)thieno[3,2-d]pyrimidin-4-yl]-N-(2-pyrrolidin-1-ylethyl)-1,4-diazepane-1-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 4-[6-(4-chlorophenyl)thieno[3,2-d]pyrimidin-4-yl]-N-(2-pyrrolidin-1-ylethyl)-1,4-diazepane-1-carboxamide;2,2,2-trifluoroacetic acid
• PubChem CID: 44527195
• Molecular Formula: C26H30ClF3N6O3S
• Molecular Weight: 599.08 g/mol
• Exact Mass: 598.17
• IUPAC Name: 4-[6-(4-chlorophenyl)thieno[3,2-d]pyrimidin-4-yl]-N-(2-pyrrolidin-1-ylethyl)-1,4-diazepane-1-carboxamide;2,2,2-trifluoroacetic acid
• SMILES: O=C(NCCN1CCCC1)N1CCCN(c2ncnc3cc(-c4ccc(Cl)cc4)sc23)CC1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C24H29ClN6OS.C2HF3O2/c25-19-6-4-18(5-7-19)21-16-20-22(33-21)23(28-17-27-20)30-11-3-12-31(15-14-30)24(32)26-8-13-29-9-1-2-10-29;3-2(4,5)1(6)7/h4-7,16-17H,1-3,8-15H2,(H,26,32);(H,6,7)
• InChIKey: GHGKMSQSTUYQDT-UHFFFAOYSA-N
• XLogP: 4.96
• TPSA: 101.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	599.08
LogP ≤ 5	4.96
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[6-(4-chlorophenyl)thieno[3,2-d]pyrimidin-4-yl]-N-(2-pyrrolidin-1-ylethyl)-1,4-diazepane-1-carboxamide;2,2,2-trifluoroacetic acid?

The IUPAC name of 4-[6-(4-chlorophenyl)thieno[3,2-d]pyrimidin-4-yl]-N-(2-pyrrolidin-1-ylethyl)-1,4-diazepane-1-carboxamide;2,2,2-trifluoroacetic acid (CID 44527195) is 4-[6-(4-chlorophenyl)thieno[3,2-d]pyrimidin-4-yl]-N-(2-pyrrolidin-1-ylethyl)-1,4-diazepane-1-carboxamide;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 4-[6-(4-chlorophenyl)thieno[3,2-d]pyrimidin-4-yl]-N-(2-pyrrolidin-1-ylethyl)-1,4-diazepane-1-carboxamide;2,2,2-trifluoroacetic acid?

The canonical SMILES for 4-[6-(4-chlorophenyl)thieno[3,2-d]pyrimidin-4-yl]-N-(2-pyrrolidin-1-ylethyl)-1,4-diazepane-1-carboxamide;2,2,2-trifluoroacetic acid is O=C(NCCN1CCCC1)N1CCCN(c2ncnc3cc(-c4ccc(Cl)cc4)sc23)CC1.O=C(O)C(F)(F)F.

What is the InChIKey of 4-[6-(4-chlorophenyl)thieno[3,2-d]pyrimidin-4-yl]-N-(2-pyrrolidin-1-ylethyl)-1,4-diazepane-1-carboxamide;2,2,2-trifluoroacetic acid?

The InChIKey is GHGKMSQSTUYQDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29ClN6OS.C2HF3O2/c25-19-6-4-18(5-7-19)21-16-20-22(33-21)23(28-17-27-20)30-11-3-12-31(15-14-30)24(32)26-8-13-29-9-1-2-10-29;3-2(4,5)1(6)7/h4-7,16-17H,1-3,8-15H2,(H,26,32);(H,6,7).

What are the key properties of 4-[6-(4-chlorophenyl)thieno[3,2-d]pyrimidin-4-yl]-N-(2-pyrrolidin-1-ylethyl)-1,4-diazepane-1-carboxamide;2,2,2-trifluoroacetic acid?

4-[6-(4-chlorophenyl)thieno[3,2-d]pyrimidin-4-yl]-N-(2-pyrrolidin-1-ylethyl)-1,4-diazepane-1-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 599.08 g/mol, XLogP of 4.96, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[6-(4-chlorophenyl)thieno[3,2-d]pyrimidin-4-yl]-N-(2-pyrrolidin-1-ylethyl)-1,4-diazepane-1-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44527195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).