1-[2-(1,3-benzodioxol-5-yl)acetyl]-4-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-N-(2-phenylcyclopropyl)piperazine-2-carboxamide

C30H28ClN7O4 — CID 22487533

IUPAC1-[2-(1,3-benzodioxol-5-yl)acetyl]-4-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-N-(2-phenylcyclopropyl)piperazine-2-carboxamide
SMILESO=C(NC1CC1c1ccccc1)C1CN(c2cc(Cl)nc(-n3ccnc3)n2)CCN1C(=O)Cc1ccc2c(c1)OCO2
InChIInChI=1S/C30H28ClN7O4/c31-26-15-27(35-30(34-26)37-9-8-32-17-37)36-10-11-38(28(39)13-19-6-7-24-25(12-19)42-18-41-24)23(16-36)29(40)33-22-14-21(22)20-4-2-1-3-5-20/h1-9,12,15,17,21-23H,10-11,13-14,16,18H2,(H,33,40)
InChIKeyOFSXENRYCNGDKS-UHFFFAOYSA-N
MW586.05 g/mol
LogP2.98
Rot. Bonds7

About 1-[2-(1,3-benzodioxol-5-yl)acetyl]-4-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-N-(2-phenylcyclopropyl)piperazine-2-carboxamide

1-[2-(1,3-benzodioxol-5-yl)acetyl]-4-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-N-(2-phenylcyclopropyl)piperazine-2-carboxamide (PubChem CID 22487533) has the molecular formula C30H28ClN7O4 and a molecular weight of 586.05 g/mol. Its IUPAC name is 1-[2-(1,3-benzodioxol-5-yl)acetyl]-4-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-N-(2-phenylcyclopropyl)piperazine-2-carboxamide.

Molecular Properties

Compound Name1-[2-(1,3-benzodioxol-5-yl)acetyl]-4-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-N-(2-phenylcyclopropyl)piperazine-2-carboxamide
PubChem CID22487533
Molecular FormulaC30H28ClN7O4
Molecular Weight586.05 g/mol
Exact Mass585.19
IUPAC Name1-[2-(1,3-benzodioxol-5-yl)acetyl]-4-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-N-(2-phenylcyclopropyl)piperazine-2-carboxamide
SMILESO=C(NC1CC1c1ccccc1)C1CN(c2cc(Cl)nc(-n3ccnc3)n2)CCN1C(=O)Cc1ccc2c(c1)OCO2
InChIInChI=1S/C30H28ClN7O4/c31-26-15-27(35-30(34-26)37-9-8-32-17-37)36-10-11-38(28(39)13-19-6-7-24-25(12-19)42-18-41-24)23(16-36)29(40)33-22-14-21(22)20-4-2-1-3-5-20/h1-9,12,15,17,21-23H,10-11,13-14,16,18H2,(H,33,40)
InChIKeyOFSXENRYCNGDKS-UHFFFAOYSA-N
XLogP2.98
TPSA114.71 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500586.05
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

1-(1,3-benzodioxol-5-ylmethyl)-4-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-N'-(2-phenylcyclopropyl)piperazine-2-carbohydrazide
CID 22488475
2-N-[2-(1,3-benzodioxol-5-yl)ethyl]-4-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-1-N-propylpiperazine-1,2-dicarboxamide
CID 22487617
4-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-1-N-cyclohexyl-2-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperazine-1,2-dicarboxamide
CID 22488796
2-[4-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-1-(2-phenoxyacetyl)piperazin-2-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)acetamide
CID 22488591
benzyl 2-[2-(1,3-benzodioxol-5-yl)ethylcarbamoyl]-4-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)piperazine-1-carboxylate
CID 22488287
2-[1-[2-(1,3-benzodioxol-5-yl)acetyl]-4-(2-imidazol-1-ylpyrimidin-4-yl)piperazin-2-yl]-N-[2-(1,3-benzodioxol-5-yl)ethyl]acetamide
CID 22488608
N,1-bis(1,3-benzodioxol-5-ylmethyl)-4-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)piperazine-2-carboxamide
CID 22488283
2-[2-[4-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-2-[(4-ethoxyphenyl)methylcarbamoyl]piperazin-1-yl]-2-oxoethoxy]acetic acid
CID 22488459
phenyl 2-(1,3-benzodioxol-5-ylmethylcarbamoyl)-4-(6-imidazol-1-ylpyrimidin-4-yl)piperazine-1-carboxylate
CID 22560462
N-(1,3-benzodioxol-5-ylmethyl)-2-[1-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-4-methylsulfonylpiperazin-2-yl]acetamide
CID 22488911
2-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-4-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-1-propylpiperazine-2-carboxamide
CID 174340741
N-(1,3-benzodioxol-5-ylmethyl)-2-[4-butyl-1-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)piperazin-2-yl]acetamide
CID 22488517

Frequently Asked Questions

What is the IUPAC name of 1-[2-(1,3-benzodioxol-5-yl)acetyl]-4-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-N-(2-phenylcyclopropyl)piperazine-2-carboxamide?
The IUPAC name of 1-[2-(1,3-benzodioxol-5-yl)acetyl]-4-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-N-(2-phenylcyclopropyl)piperazine-2-carboxamide (CID 22487533) is 1-[2-(1,3-benzodioxol-5-yl)acetyl]-4-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-N-(2-phenylcyclopropyl)piperazine-2-carboxamide.
What is the SMILES notation for 1-[2-(1,3-benzodioxol-5-yl)acetyl]-4-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-N-(2-phenylcyclopropyl)piperazine-2-carboxamide?
The canonical SMILES for 1-[2-(1,3-benzodioxol-5-yl)acetyl]-4-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-N-(2-phenylcyclopropyl)piperazine-2-carboxamide is O=C(NC1CC1c1ccccc1)C1CN(c2cc(Cl)nc(-n3ccnc3)n2)CCN1C(=O)Cc1ccc2c(c1)OCO2.
What is the InChIKey of 1-[2-(1,3-benzodioxol-5-yl)acetyl]-4-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-N-(2-phenylcyclopropyl)piperazine-2-carboxamide?
The InChIKey is OFSXENRYCNGDKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28ClN7O4/c31-26-15-27(35-30(34-26)37-9-8-32-17-37)36-10-11-38(28(39)13-19-6-7-24-25(12-19)42-18-41-24)23(16-36)29(40)33-22-14-21(22)20-4-2-1-3-5-20/h1-9,12,15,17,21-23H,10-11,13-14,16,18H2,(H,33,40).
What are the key properties of 1-[2-(1,3-benzodioxol-5-yl)acetyl]-4-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-N-(2-phenylcyclopropyl)piperazine-2-carboxamide?
1-[2-(1,3-benzodioxol-5-yl)acetyl]-4-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-N-(2-phenylcyclopropyl)piperazine-2-carboxamide has a molecular weight of 586.05 g/mol, XLogP of 2.98, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1,3-benzodioxol-5-yl)acetyl]-4-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-N-(2-phenylcyclopropyl)piperazine-2-carboxamide is sourced from PubChem (CID 22487533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).