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

C29H30ClN7O4 — CID 22488957

IUPACN-(1,3-benzodioxol-5-ylmethyl)-2-[1-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-4-[(4-methoxyphenyl)methyl]piperazin-2-yl]acetamide
SMILESCOc1ccc(CN2CCN(c3cc(Cl)nc(-n4ccnc4)n3)C(CC(=O)NCc3ccc4c(c3)OCO4)C2)cc1
InChIInChI=1S/C29H30ClN7O4/c1-39-23-5-2-20(3-6-23)16-35-10-11-37(27-14-26(30)33-29(34-27)36-9-8-31-18-36)22(17-35)13-28(38)32-15-21-4-7-24-25(12-21)41-19-40-24/h2-9,12,14,18,22H,10-11,13,15-17,19H2,1H3,(H,32,38)
InChIKeyRERWBTJEMYKDQV-UHFFFAOYSA-N
MW576.06 g/mol
LogP3.45
Rot. Bonds9

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

N-(1,3-benzodioxol-5-ylmethyl)-2-[1-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-4-[(4-methoxyphenyl)methyl]piperazin-2-yl]acetamide (PubChem CID 22488957) has the molecular formula C29H30ClN7O4 and a molecular weight of 576.06 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-2-[1-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-4-[(4-methoxyphenyl)methyl]piperazin-2-yl]acetamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-2-[1-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-4-[(4-methoxyphenyl)methyl]piperazin-2-yl]acetamide
PubChem CID22488957
Molecular FormulaC29H30ClN7O4
Molecular Weight576.06 g/mol
Exact Mass575.20
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-2-[1-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-4-[(4-methoxyphenyl)methyl]piperazin-2-yl]acetamide
SMILESCOc1ccc(CN2CCN(c3cc(Cl)nc(-n4ccnc4)n3)C(CC(=O)NCc3ccc4c(c3)OCO4)C2)cc1
InChIInChI=1S/C29H30ClN7O4/c1-39-23-5-2-20(3-6-23)16-35-10-11-37(27-14-26(30)33-29(34-27)36-9-8-31-18-36)22(17-35)13-28(38)32-15-21-4-7-24-25(12-21)41-19-40-24/h2-9,12,14,18,22H,10-11,13,15-17,19H2,1H3,(H,32,38)
InChIKeyRERWBTJEMYKDQV-UHFFFAOYSA-N
XLogP3.45
TPSA106.87 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500576.06
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-2-[4-butyl-1-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)piperazin-2-yl]acetamide
CID 22488517
2-[1-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-4-(pyridin-3-ylmethyl)piperazin-2-yl]-N-[(4-methoxyphenyl)methyl]acetamide
CID 54426948
N-(1,3-benzodioxol-5-ylmethyl)-2-[1-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-4-methylsulfonylpiperazin-2-yl]acetamide
CID 22488911
2-[1-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-4-[(4-methoxyphenyl)methyl]piperazin-2-yl]-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]acetamide
CID 87794603
N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-[4-(1,3-benzodioxol-5-ylmethyl)-1-(2-imidazol-1-ylpyrimidin-4-yl)piperazin-2-yl]acetamide
CID 174356255
N-(1,3-benzodioxol-5-ylmethyl)-2-[1-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-4-(2-methoxyacetyl)piperazin-2-yl]acetamide
CID 22488239
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
2-[1-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-4-octylsulfonylpiperazin-2-yl]-N-[(4-methoxyphenyl)methyl]acetamide
CID 87794653
2-methoxyethyl 3-[2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-2-oxoethyl]-4-(2-imidazol-1-ylpyrimidin-4-yl)piperazine-1-carboxylate
CID 22560571
2-[1-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-4-(dimethylsulfamoyl)piperazin-2-yl]-N-[(3,4-dimethoxyphenyl)methyl]acetamide
CID 54038250
butan-2-yl 3-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-4-(2-imidazol-1-ylpyrimidin-4-yl)piperazine-1-carboxylate
CID 22488269
3-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-N-(3,4-dichlorophenyl)-4-(2-imidazol-1-ylpyrimidin-4-yl)piperazine-1-carboxamide
CID 22488434

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-[1-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-4-[(4-methoxyphenyl)methyl]piperazin-2-yl]acetamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-[1-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-4-[(4-methoxyphenyl)methyl]piperazin-2-yl]acetamide (CID 22488957) is N-(1,3-benzodioxol-5-ylmethyl)-2-[1-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-4-[(4-methoxyphenyl)methyl]piperazin-2-yl]acetamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-2-[1-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-4-[(4-methoxyphenyl)methyl]piperazin-2-yl]acetamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-2-[1-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-4-[(4-methoxyphenyl)methyl]piperazin-2-yl]acetamide is COc1ccc(CN2CCN(c3cc(Cl)nc(-n4ccnc4)n3)C(CC(=O)NCc3ccc4c(c3)OCO4)C2)cc1.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-2-[1-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-4-[(4-methoxyphenyl)methyl]piperazin-2-yl]acetamide?
The InChIKey is RERWBTJEMYKDQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30ClN7O4/c1-39-23-5-2-20(3-6-23)16-35-10-11-37(27-14-26(30)33-29(34-27)36-9-8-31-18-36)22(17-35)13-28(38)32-15-21-4-7-24-25(12-21)41-19-40-24/h2-9,12,14,18,22H,10-11,13,15-17,19H2,1H3,(H,32,38).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-2-[1-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-4-[(4-methoxyphenyl)methyl]piperazin-2-yl]acetamide?
N-(1,3-benzodioxol-5-ylmethyl)-2-[1-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-4-[(4-methoxyphenyl)methyl]piperazin-2-yl]acetamide has a molecular weight of 576.06 g/mol, XLogP of 3.45, 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-[1-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-4-[(4-methoxyphenyl)methyl]piperazin-2-yl]acetamide is sourced from PubChem (CID 22488957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).