4-[4-(4-ethylpiperazin-1-yl)-2-propan-2-yloxyanilino]-N-(2,4,6-trichloro-3,5-dimethoxyphenyl)thieno[3,2-d]pyrimidine-7-carboxamide

C30H33Cl3N6O4S — CID 87357687

About 4-[4-(4-ethylpiperazin-1-yl)-2-propan-2-yloxyanilino]-N-(2,4,6-trichloro-3,5-dimethoxyphenyl)thieno[3,2-d]pyrimidine-7-carboxamide

4-[4-(4-ethylpiperazin-1-yl)-2-propan-2-yloxyanilino]-N-(2,4,6-trichloro-3,5-dimethoxyphenyl)thieno[3,2-d]pyrimidine-7-carboxamide (PubChem CID 87357687) has the molecular formula C30H33Cl3N6O4S and a molecular weight of 680.06 g/mol. Its IUPAC name is 4-[4-(4-ethylpiperazin-1-yl)-2-propan-2-yloxyanilino]-N-(2,4,6-trichloro-3,5-dimethoxyphenyl)thieno[3,2-d]pyrimidine-7-carboxamide.

Molecular Properties

• Compound Name: 4-[4-(4-ethylpiperazin-1-yl)-2-propan-2-yloxyanilino]-N-(2,4,6-trichloro-3,5-dimethoxyphenyl)thieno[3,2-d]pyrimidine-7-carboxamide
• PubChem CID: 87357687
• Molecular Formula: C30H33Cl3N6O4S
• Molecular Weight: 680.06 g/mol
• Exact Mass: 678.13
• IUPAC Name: 4-[4-(4-ethylpiperazin-1-yl)-2-propan-2-yloxyanilino]-N-(2,4,6-trichloro-3,5-dimethoxyphenyl)thieno[3,2-d]pyrimidine-7-carboxamide
• SMILES: CCN1CCN(c2ccc(Nc3ncnc4c(C(=O)Nc5c(Cl)c(OC)c(Cl)c(OC)c5Cl)csc34)c(OC(C)C)c2)CC1
• InChI: InChI=1S/C30H33Cl3N6O4S/c1-6-38-9-11-39(12-10-38)17-7-8-19(20(13-17)43-16(2)3)36-29-28-24(34-15-35-29)18(14-44-28)30(40)37-25-21(31)26(41-4)23(33)27(42-5)22(25)32/h7-8,13-16H,6,9-12H2,1-5H3,(H,37,40)(H,34,35,36)
• InChIKey: FTRLNUMIFIZZJH-UHFFFAOYSA-N
• XLogP: 7.59
• TPSA: 101.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	680.06
LogP ≤ 5	7.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-ethylpiperazin-1-yl)-2-propan-2-yloxyanilino]-N-(2,4,6-trichloro-3,5-dimethoxyphenyl)thieno[3,2-d]pyrimidine-7-carboxamide?

The IUPAC name of 4-[4-(4-ethylpiperazin-1-yl)-2-propan-2-yloxyanilino]-N-(2,4,6-trichloro-3,5-dimethoxyphenyl)thieno[3,2-d]pyrimidine-7-carboxamide (CID 87357687) is 4-[4-(4-ethylpiperazin-1-yl)-2-propan-2-yloxyanilino]-N-(2,4,6-trichloro-3,5-dimethoxyphenyl)thieno[3,2-d]pyrimidine-7-carboxamide.

What is the SMILES notation for 4-[4-(4-ethylpiperazin-1-yl)-2-propan-2-yloxyanilino]-N-(2,4,6-trichloro-3,5-dimethoxyphenyl)thieno[3,2-d]pyrimidine-7-carboxamide?

The canonical SMILES for 4-[4-(4-ethylpiperazin-1-yl)-2-propan-2-yloxyanilino]-N-(2,4,6-trichloro-3,5-dimethoxyphenyl)thieno[3,2-d]pyrimidine-7-carboxamide is CCN1CCN(c2ccc(Nc3ncnc4c(C(=O)Nc5c(Cl)c(OC)c(Cl)c(OC)c5Cl)csc34)c(OC(C)C)c2)CC1.

What is the InChIKey of 4-[4-(4-ethylpiperazin-1-yl)-2-propan-2-yloxyanilino]-N-(2,4,6-trichloro-3,5-dimethoxyphenyl)thieno[3,2-d]pyrimidine-7-carboxamide?

The InChIKey is FTRLNUMIFIZZJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33Cl3N6O4S/c1-6-38-9-11-39(12-10-38)17-7-8-19(20(13-17)43-16(2)3)36-29-28-24(34-15-35-29)18(14-44-28)30(40)37-25-21(31)26(41-4)23(33)27(42-5)22(25)32/h7-8,13-16H,6,9-12H2,1-5H3,(H,37,40)(H,34,35,36).

What are the key properties of 4-[4-(4-ethylpiperazin-1-yl)-2-propan-2-yloxyanilino]-N-(2,4,6-trichloro-3,5-dimethoxyphenyl)thieno[3,2-d]pyrimidine-7-carboxamide?

4-[4-(4-ethylpiperazin-1-yl)-2-propan-2-yloxyanilino]-N-(2,4,6-trichloro-3,5-dimethoxyphenyl)thieno[3,2-d]pyrimidine-7-carboxamide has a molecular weight of 680.06 g/mol, XLogP of 7.59, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-(4-ethylpiperazin-1-yl)-2-propan-2-yloxyanilino]-N-(2,4,6-trichloro-3,5-dimethoxyphenyl)thieno[3,2-d]pyrimidine-7-carboxamide is sourced from PubChem (CID 87357687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).