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

C28H33ClN8O4 — CID 22488796

IUPAC4-(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
SMILESO=C(NCc1ccc2c(c1)OCCO2)C1CN(c2cc(Cl)nc(-n3ccnc3)n2)CCN1C(=O)NC1CCCCC1
InChIInChI=1S/C28H33ClN8O4/c29-24-15-25(34-27(33-24)36-9-8-30-18-36)35-10-11-37(28(39)32-20-4-2-1-3-5-20)21(17-35)26(38)31-16-19-6-7-22-23(14-19)41-13-12-40-22/h6-9,14-15,18,20-21H,1-5,10-13,16-17H2,(H,31,38)(H,32,39)
InChIKeyYFAAVKCTQVIGDV-UHFFFAOYSA-N
MW581.08 g/mol
LogP2.94
Rot. Bonds6

About 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

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 (PubChem CID 22488796) has the molecular formula C28H33ClN8O4 and a molecular weight of 581.08 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-(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
PubChem CID22488796
Molecular FormulaC28H33ClN8O4
Molecular Weight581.08 g/mol
Exact Mass580.23
IUPAC Name4-(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
SMILESO=C(NCc1ccc2c(c1)OCCO2)C1CN(c2cc(Cl)nc(-n3ccnc3)n2)CCN1C(=O)NC1CCCCC1
InChIInChI=1S/C28H33ClN8O4/c29-24-15-25(34-27(33-24)36-9-8-30-18-36)35-10-11-37(28(39)32-20-4-2-1-3-5-20)21(17-35)26(38)31-16-19-6-7-22-23(14-19)41-13-12-40-22/h6-9,14-15,18,20-21H,1-5,10-13,16-17H2,(H,31,38)(H,32,39)
InChIKeyYFAAVKCTQVIGDV-UHFFFAOYSA-N
XLogP2.94
TPSA126.74 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500581.08
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 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 with MolForge

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Related Compounds

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
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
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
2-[2-[2-(1,3-benzodioxol-5-yl)ethylamino]-2-oxoethyl]-N-cyclohexyl-4-(2-imidazol-1-ylpyrimidin-4-yl)piperazine-1-carboxamide
CID 22488400
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
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-[1-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)piperidin-2-yl]acetamide
CID 22487804
1-(1,3-benzodioxol-5-ylmethyl)-4-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-N'-(2-phenylcyclopropyl)piperazine-2-carbohydrazide
CID 22488475
phenyl 2-(1,3-benzodioxol-5-ylmethylcarbamoyl)-4-(6-imidazol-1-ylpyrimidin-4-yl)piperazine-1-carboxylate
CID 22560462
benzyl 2-[2-(1,3-benzodioxol-5-yl)ethylcarbamoyl]-4-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)piperazine-1-carboxylate
CID 22488287
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-[4-(2-imidazol-1-yl-6-propan-2-ylpyrimidin-4-yl)-1-(2-methoxyacetyl)piperazin-2-yl]acetamide
CID 22488291
N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-4-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)morpholine-2-carboxamide
CID 22488699

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C(NCc1ccc2c(c1)OCCO2)C1CN(c2cc(Cl)nc(-n3ccnc3)n2)CCN1C(=O)NC1CCCCC1.
What is the InChIKey of 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?
The InChIKey is YFAAVKCTQVIGDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33ClN8O4/c29-24-15-25(34-27(33-24)36-9-8-30-18-36)35-10-11-37(28(39)32-20-4-2-1-3-5-20)21(17-35)26(38)31-16-19-6-7-22-23(14-19)41-13-12-40-22/h6-9,14-15,18,20-21H,1-5,10-13,16-17H2,(H,31,38)(H,32,39).
What are the key properties of 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?
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 has a molecular weight of 581.08 g/mol, XLogP of 2.94, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 22488796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).