4-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-3-[2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl]-N-(4-methoxyphenyl)piperazine-1-carboxamide

C30H33ClN8O5 — CID 54397668

About 4-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-3-[2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl]-N-(4-methoxyphenyl)piperazine-1-carboxamide

4-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-3-[2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl]-N-(4-methoxyphenyl)piperazine-1-carboxamide (PubChem CID 54397668) has the molecular formula C30H33ClN8O5 and a molecular weight of 621.10 g/mol. Its IUPAC name is 4-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-3-[2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl]-N-(4-methoxyphenyl)piperazine-1-carboxamide.

Molecular Properties

• Compound Name: 4-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-3-[2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl]-N-(4-methoxyphenyl)piperazine-1-carboxamide
• PubChem CID: 54397668
• Molecular Formula: C30H33ClN8O5
• Molecular Weight: 621.10 g/mol
• Exact Mass: 620.23
• IUPAC Name: 4-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-3-[2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl]-N-(4-methoxyphenyl)piperazine-1-carboxamide
• SMILES: COc1ccc(NC(=O)N2CCN(c3cc(Cl)nc(-n4ccnc4)n3)C(CC(=O)NCc3ccc(OC)c(OC)c3)C2)cc1
• InChI: InChI=1S/C30H33ClN8O5/c1-42-23-7-5-21(6-8-23)34-30(41)37-12-13-39(27-16-26(31)35-29(36-27)38-11-10-32-19-38)22(18-37)15-28(40)33-17-20-4-9-24(43-2)25(14-20)44-3/h4-11,14,16,19,22H,12-13,15,17-18H2,1-3H3,(H,33,40)(H,34,41)
• InChIKey: VLDZSLVCNZHOPV-UHFFFAOYSA-N
• XLogP: 3.77
• TPSA: 135.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	621.10
LogP ≤ 5	3.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 4-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-3-[2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl]-N-(4-methoxyphenyl)piperazine-1-carboxamide?

The IUPAC name of 4-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-3-[2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl]-N-(4-methoxyphenyl)piperazine-1-carboxamide (CID 54397668) is 4-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-3-[2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl]-N-(4-methoxyphenyl)piperazine-1-carboxamide.

What is the SMILES notation for 4-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-3-[2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl]-N-(4-methoxyphenyl)piperazine-1-carboxamide?

The canonical SMILES for 4-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-3-[2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl]-N-(4-methoxyphenyl)piperazine-1-carboxamide is COc1ccc(NC(=O)N2CCN(c3cc(Cl)nc(-n4ccnc4)n3)C(CC(=O)NCc3ccc(OC)c(OC)c3)C2)cc1.

What is the InChIKey of 4-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-3-[2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl]-N-(4-methoxyphenyl)piperazine-1-carboxamide?

The InChIKey is VLDZSLVCNZHOPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33ClN8O5/c1-42-23-7-5-21(6-8-23)34-30(41)37-12-13-39(27-16-26(31)35-29(36-27)38-11-10-32-19-38)22(18-37)15-28(40)33-17-20-4-9-24(43-2)25(14-20)44-3/h4-11,14,16,19,22H,12-13,15,17-18H2,1-3H3,(H,33,40)(H,34,41).

What are the key properties of 4-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-3-[2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl]-N-(4-methoxyphenyl)piperazine-1-carboxamide?

4-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-3-[2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl]-N-(4-methoxyphenyl)piperazine-1-carboxamide has a molecular weight of 621.10 g/mol, XLogP of 3.77, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-3-[2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl]-N-(4-methoxyphenyl)piperazine-1-carboxamide is sourced from PubChem (CID 54397668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).