N-[(3,5-dimethoxyphenyl)methyl]-5-[2-[4-[3-[4-(2-hydroxyethyl)piperazin-1-yl]propyl]anilino]pyrimidin-4-yl]thiophene-2-carboxamide

C33H40N6O4S — CID 59777097

About N-[(3,5-dimethoxyphenyl)methyl]-5-[2-[4-[3-[4-(2-hydroxyethyl)piperazin-1-yl]propyl]anilino]pyrimidin-4-yl]thiophene-2-carboxamide

N-[(3,5-dimethoxyphenyl)methyl]-5-[2-[4-[3-[4-(2-hydroxyethyl)piperazin-1-yl]propyl]anilino]pyrimidin-4-yl]thiophene-2-carboxamide (PubChem CID 59777097) has the molecular formula C33H40N6O4S and a molecular weight of 616.79 g/mol. Its IUPAC name is N-[(3,5-dimethoxyphenyl)methyl]-5-[2-[4-[3-[4-(2-hydroxyethyl)piperazin-1-yl]propyl]anilino]pyrimidin-4-yl]thiophene-2-carboxamide.

Molecular Properties

• Compound Name: N-[(3,5-dimethoxyphenyl)methyl]-5-[2-[4-[3-[4-(2-hydroxyethyl)piperazin-1-yl]propyl]anilino]pyrimidin-4-yl]thiophene-2-carboxamide
• PubChem CID: 59777097
• Molecular Formula: C33H40N6O4S
• Molecular Weight: 616.79 g/mol
• Exact Mass: 616.28
• IUPAC Name: N-[(3,5-dimethoxyphenyl)methyl]-5-[2-[4-[3-[4-(2-hydroxyethyl)piperazin-1-yl]propyl]anilino]pyrimidin-4-yl]thiophene-2-carboxamide
• SMILES: COc1cc(CNC(=O)c2ccc(-c3ccnc(Nc4ccc(CCCN5CCN(CCO)CC5)cc4)n3)s2)cc(OC)c1
• InChI: InChI=1S/C33H40N6O4S/c1-42-27-20-25(21-28(22-27)43-2)23-35-32(41)31-10-9-30(44-31)29-11-12-34-33(37-29)36-26-7-5-24(6-8-26)4-3-13-38-14-16-39(17-15-38)18-19-40/h5-12,20-22,40H,3-4,13-19,23H2,1-2H3,(H,35,41)(H,34,36,37)
• InChIKey: KXBFSDMEUPFMJB-UHFFFAOYSA-N
• XLogP: 4.44
• TPSA: 112.08 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	616.79
LogP ≤ 5	4.44
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of N-[(3,5-dimethoxyphenyl)methyl]-5-[2-[4-[3-[4-(2-hydroxyethyl)piperazin-1-yl]propyl]anilino]pyrimidin-4-yl]thiophene-2-carboxamide?

The IUPAC name of N-[(3,5-dimethoxyphenyl)methyl]-5-[2-[4-[3-[4-(2-hydroxyethyl)piperazin-1-yl]propyl]anilino]pyrimidin-4-yl]thiophene-2-carboxamide (CID 59777097) is N-[(3,5-dimethoxyphenyl)methyl]-5-[2-[4-[3-[4-(2-hydroxyethyl)piperazin-1-yl]propyl]anilino]pyrimidin-4-yl]thiophene-2-carboxamide.

What is the SMILES notation for N-[(3,5-dimethoxyphenyl)methyl]-5-[2-[4-[3-[4-(2-hydroxyethyl)piperazin-1-yl]propyl]anilino]pyrimidin-4-yl]thiophene-2-carboxamide?

The canonical SMILES for N-[(3,5-dimethoxyphenyl)methyl]-5-[2-[4-[3-[4-(2-hydroxyethyl)piperazin-1-yl]propyl]anilino]pyrimidin-4-yl]thiophene-2-carboxamide is COc1cc(CNC(=O)c2ccc(-c3ccnc(Nc4ccc(CCCN5CCN(CCO)CC5)cc4)n3)s2)cc(OC)c1.

What is the InChIKey of N-[(3,5-dimethoxyphenyl)methyl]-5-[2-[4-[3-[4-(2-hydroxyethyl)piperazin-1-yl]propyl]anilino]pyrimidin-4-yl]thiophene-2-carboxamide?

The InChIKey is KXBFSDMEUPFMJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H40N6O4S/c1-42-27-20-25(21-28(22-27)43-2)23-35-32(41)31-10-9-30(44-31)29-11-12-34-33(37-29)36-26-7-5-24(6-8-26)4-3-13-38-14-16-39(17-15-38)18-19-40/h5-12,20-22,40H,3-4,13-19,23H2,1-2H3,(H,35,41)(H,34,36,37).

What are the key properties of N-[(3,5-dimethoxyphenyl)methyl]-5-[2-[4-[3-[4-(2-hydroxyethyl)piperazin-1-yl]propyl]anilino]pyrimidin-4-yl]thiophene-2-carboxamide?

N-[(3,5-dimethoxyphenyl)methyl]-5-[2-[4-[3-[4-(2-hydroxyethyl)piperazin-1-yl]propyl]anilino]pyrimidin-4-yl]thiophene-2-carboxamide has a molecular weight of 616.79 g/mol, XLogP of 4.44, 14 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3,5-dimethoxyphenyl)methyl]-5-[2-[4-[3-[4-(2-hydroxyethyl)piperazin-1-yl]propyl]anilino]pyrimidin-4-yl]thiophene-2-carboxamide is sourced from PubChem (CID 59777097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).