1-(azepan-1-yl)-2-[4-(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]ethanone

C21H34N6O — CID 154829879

IUPAC1-(azepan-1-yl)-2-[4-(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]ethanone
SMILESCc1nc(N2CCCC2)cc(N2CCN(CC(=O)N3CCCCCC3)CC2)n1
InChIInChI=1S/C21H34N6O/c1-18-22-19(25-8-6-7-9-25)16-20(23-18)26-14-12-24(13-15-26)17-21(28)27-10-4-2-3-5-11-27/h16H,2-15,17H2,1H3
InChIKeyZNGWAIUGJODQKJ-UHFFFAOYSA-N
MW386.54 g/mol
LogP1.91
Rot. Bonds4

About 1-(azepan-1-yl)-2-[4-(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]ethanone

1-(azepan-1-yl)-2-[4-(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]ethanone (PubChem CID 154829879) has the molecular formula C21H34N6O and a molecular weight of 386.54 g/mol. Its IUPAC name is 1-(azepan-1-yl)-2-[4-(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-(azepan-1-yl)-2-[4-(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]ethanone
PubChem CID154829879
Molecular FormulaC21H34N6O
Molecular Weight386.54 g/mol
Exact Mass386.28
IUPAC Name1-(azepan-1-yl)-2-[4-(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]ethanone
SMILESCc1nc(N2CCCC2)cc(N2CCN(CC(=O)N3CCCCCC3)CC2)n1
InChIInChI=1S/C21H34N6O/c1-18-22-19(25-8-6-7-9-25)16-20(23-18)26-14-12-24(13-15-26)17-21(28)27-10-4-2-3-5-11-27/h16H,2-15,17H2,1H3
InChIKeyZNGWAIUGJODQKJ-UHFFFAOYSA-N
XLogP1.91
TPSA55.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.54
LogP ≤ 51.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[4-(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)piperazin-1-yl]-1-pyrrolidin-1-ylethanone
CID 155800366
2-(4-fluorophenyl)-1-[4-(2-methyl-6-piperidin-1-ylpyrimidin-4-yl)piperazin-1-yl]ethanone
CID 50945375
2-(4-chlorophenyl)-1-[4-(2-methyl-6-piperidin-1-ylpyrimidin-4-yl)piperazin-1-yl]ethanone
CID 56921521
2-[4-(2,6-dimethylpyrimidin-4-yl)-1,4-diazepan-1-yl]acetic acid
CID 55118911
[6-(azepan-1-yl)-2-methylpyrimidin-4-yl]-piperidin-1-ylmethanone
CID 109363677
2-[4-(1-chloroisoquinolin-3-yl)piperazin-1-yl]-1-piperidin-1-ylethanone
CID 30756630
2-(4-fluorophenyl)-1-[4-(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]ethanone
CID 50944561
1-piperidin-1-yl-2-(4-pyridin-2-ylpiperazin-1-yl)ethanone
CID 78782292
6-acetamido-2-[4-(2-oxo-2-piperidin-1-ylethyl)piperazin-1-yl]quinoline-4-carboxylic acid
CID 50784138
6-[4-(2-oxo-2-piperidin-1-ylethyl)piperazin-1-yl]pyridine-3-carbonitrile
CID 35919863
1-(4-phenylpiperazin-1-yl)-2-[4-(6-pyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]ethanone
CID 154830256
2-[4-[6-(4-methylphenoxy)pyrimidin-4-yl]piperazin-1-yl]-1-pyrrolidin-1-ylethanone
CID 42806342

Frequently Asked Questions

What is the IUPAC name of 1-(azepan-1-yl)-2-[4-(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]ethanone?
The IUPAC name of 1-(azepan-1-yl)-2-[4-(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]ethanone (CID 154829879) is 1-(azepan-1-yl)-2-[4-(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]ethanone.
What is the SMILES notation for 1-(azepan-1-yl)-2-[4-(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]ethanone?
The canonical SMILES for 1-(azepan-1-yl)-2-[4-(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]ethanone is Cc1nc(N2CCCC2)cc(N2CCN(CC(=O)N3CCCCCC3)CC2)n1.
What is the InChIKey of 1-(azepan-1-yl)-2-[4-(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]ethanone?
The InChIKey is ZNGWAIUGJODQKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34N6O/c1-18-22-19(25-8-6-7-9-25)16-20(23-18)26-14-12-24(13-15-26)17-21(28)27-10-4-2-3-5-11-27/h16H,2-15,17H2,1H3.
What are the key properties of 1-(azepan-1-yl)-2-[4-(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]ethanone?
1-(azepan-1-yl)-2-[4-(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]ethanone has a molecular weight of 386.54 g/mol, XLogP of 1.91, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(azepan-1-yl)-2-[4-(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]ethanone is sourced from PubChem (CID 154829879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).