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

C29H29ClFN7O4 — CID 22488809

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

N-(1,3-benzodioxol-5-ylmethyl)-2-[4-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-1-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-2-yl]acetamide (PubChem CID 22488809) has the molecular formula C29H29ClFN7O4 and a molecular weight of 594.05 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-2-[4-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-1-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-2-yl]acetamide.

Molecular Properties

• Compound Name: N-(1,3-benzodioxol-5-ylmethyl)-2-[4-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-1-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-2-yl]acetamide
• PubChem CID: 22488809
• Molecular Formula: C29H29ClFN7O4
• Molecular Weight: 594.05 g/mol
• Exact Mass: 593.20
• IUPAC Name: N-(1,3-benzodioxol-5-ylmethyl)-2-[4-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-1-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-2-yl]acetamide
• SMILES: COc1ccc(CN2CCN(c3cc(Cl)nc(-n4ccnc4)n3)CC2CC(=O)NCc2ccc3c(c2)OCO3)cc1F
• InChI: InChI=1S/C29H29ClFN7O4/c1-40-23-4-3-20(10-22(23)31)15-36-8-9-37(27-13-26(30)34-29(35-27)38-7-6-32-17-38)16-21(36)12-28(39)33-14-19-2-5-24-25(11-19)42-18-41-24/h2-7,10-11,13,17,21H,8-9,12,14-16,18H2,1H3,(H,33,39)
• InChIKey: HDAQXYVWUFKEID-UHFFFAOYSA-N
• XLogP: 3.59
• TPSA: 106.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	594.05
LogP ≤ 5	3.59
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-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-1-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-2-yl]acetamide?

The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-[4-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-1-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-2-yl]acetamide (CID 22488809) is N-(1,3-benzodioxol-5-ylmethyl)-2-[4-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-1-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-2-yl]acetamide.

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

The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-2-[4-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-1-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-2-yl]acetamide is COc1ccc(CN2CCN(c3cc(Cl)nc(-n4ccnc4)n3)CC2CC(=O)NCc2ccc3c(c2)OCO3)cc1F.

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

The InChIKey is HDAQXYVWUFKEID-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29ClFN7O4/c1-40-23-4-3-20(10-22(23)31)15-36-8-9-37(27-13-26(30)34-29(35-27)38-7-6-32-17-38)16-21(36)12-28(39)33-14-19-2-5-24-25(11-19)42-18-41-24/h2-7,10-11,13,17,21H,8-9,12,14-16,18H2,1H3,(H,33,39).

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

N-(1,3-benzodioxol-5-ylmethyl)-2-[4-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-1-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-2-yl]acetamide has a molecular weight of 594.05 g/mol, XLogP of 3.59, 9 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-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-1-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-2-yl]acetamide is sourced from PubChem (CID 22488809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).