N-(1,3-benzodioxol-5-ylmethyl)-2-[4-(2-imidazol-1-yl-6-propan-2-ylpyrimidin-4-yl)-1-[2-(4-methoxyphenyl)ethyl]piperazin-2-yl]acetamide

C33H39N7O4 — CID 22488045

About N-(1,3-benzodioxol-5-ylmethyl)-2-[4-(2-imidazol-1-yl-6-propan-2-ylpyrimidin-4-yl)-1-[2-(4-methoxyphenyl)ethyl]piperazin-2-yl]acetamide

N-(1,3-benzodioxol-5-ylmethyl)-2-[4-(2-imidazol-1-yl-6-propan-2-ylpyrimidin-4-yl)-1-[2-(4-methoxyphenyl)ethyl]piperazin-2-yl]acetamide (PubChem CID 22488045) has the molecular formula C33H39N7O4 and a molecular weight of 597.72 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-2-[4-(2-imidazol-1-yl-6-propan-2-ylpyrimidin-4-yl)-1-[2-(4-methoxyphenyl)ethyl]piperazin-2-yl]acetamide.

Molecular Properties

• Compound Name: N-(1,3-benzodioxol-5-ylmethyl)-2-[4-(2-imidazol-1-yl-6-propan-2-ylpyrimidin-4-yl)-1-[2-(4-methoxyphenyl)ethyl]piperazin-2-yl]acetamide
• PubChem CID: 22488045
• Molecular Formula: C33H39N7O4
• Molecular Weight: 597.72 g/mol
• Exact Mass: 597.31
• IUPAC Name: N-(1,3-benzodioxol-5-ylmethyl)-2-[4-(2-imidazol-1-yl-6-propan-2-ylpyrimidin-4-yl)-1-[2-(4-methoxyphenyl)ethyl]piperazin-2-yl]acetamide
• SMILES: COc1ccc(CCN2CCN(c3cc(C(C)C)nc(-n4ccnc4)n3)CC2CC(=O)NCc2ccc3c(c2)OCO3)cc1
• InChI: InChI=1S/C33H39N7O4/c1-23(2)28-18-31(37-33(36-28)40-13-11-34-21-40)39-15-14-38(12-10-24-4-7-27(42-3)8-5-24)26(20-39)17-32(41)35-19-25-6-9-29-30(16-25)44-22-43-29/h4-9,11,13,16,18,21,23,26H,10,12,14-15,17,19-20,22H2,1-3H3,(H,35,41)
• InChIKey: GGGXKYCOXSYPBM-UHFFFAOYSA-N
• XLogP: 3.96
• TPSA: 106.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	597.72
LogP ≤ 5	3.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-[4-(2-imidazol-1-yl-6-propan-2-ylpyrimidin-4-yl)-1-[2-(4-methoxyphenyl)ethyl]piperazin-2-yl]acetamide?

The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-[4-(2-imidazol-1-yl-6-propan-2-ylpyrimidin-4-yl)-1-[2-(4-methoxyphenyl)ethyl]piperazin-2-yl]acetamide (CID 22488045) is N-(1,3-benzodioxol-5-ylmethyl)-2-[4-(2-imidazol-1-yl-6-propan-2-ylpyrimidin-4-yl)-1-[2-(4-methoxyphenyl)ethyl]piperazin-2-yl]acetamide.

What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-2-[4-(2-imidazol-1-yl-6-propan-2-ylpyrimidin-4-yl)-1-[2-(4-methoxyphenyl)ethyl]piperazin-2-yl]acetamide?

The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-2-[4-(2-imidazol-1-yl-6-propan-2-ylpyrimidin-4-yl)-1-[2-(4-methoxyphenyl)ethyl]piperazin-2-yl]acetamide is COc1ccc(CCN2CCN(c3cc(C(C)C)nc(-n4ccnc4)n3)CC2CC(=O)NCc2ccc3c(c2)OCO3)cc1.

What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-2-[4-(2-imidazol-1-yl-6-propan-2-ylpyrimidin-4-yl)-1-[2-(4-methoxyphenyl)ethyl]piperazin-2-yl]acetamide?

The InChIKey is GGGXKYCOXSYPBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H39N7O4/c1-23(2)28-18-31(37-33(36-28)40-13-11-34-21-40)39-15-14-38(12-10-24-4-7-27(42-3)8-5-24)26(20-39)17-32(41)35-19-25-6-9-29-30(16-25)44-22-43-29/h4-9,11,13,16,18,21,23,26H,10,12,14-15,17,19-20,22H2,1-3H3,(H,35,41).

What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-2-[4-(2-imidazol-1-yl-6-propan-2-ylpyrimidin-4-yl)-1-[2-(4-methoxyphenyl)ethyl]piperazin-2-yl]acetamide?

N-(1,3-benzodioxol-5-ylmethyl)-2-[4-(2-imidazol-1-yl-6-propan-2-ylpyrimidin-4-yl)-1-[2-(4-methoxyphenyl)ethyl]piperazin-2-yl]acetamide has a molecular weight of 597.72 g/mol, XLogP of 3.96, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1,3-benzodioxol-5-ylmethyl)-2-[4-(2-imidazol-1-yl-6-propan-2-ylpyrimidin-4-yl)-1-[2-(4-methoxyphenyl)ethyl]piperazin-2-yl]acetamide is sourced from PubChem (CID 22488045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).