2-[methyl-[(2-pyrrolidin-1-ylphenyl)methyl]amino]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone

C22H30N6O — CID 17441254

IUPAC2-[methyl-[(2-pyrrolidin-1-ylphenyl)methyl]amino]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
SMILESCN(CC(=O)N1CCN(c2ncccn2)CC1)Cc1ccccc1N1CCCC1
InChIInChI=1S/C22H30N6O/c1-25(17-19-7-2-3-8-20(19)26-11-4-5-12-26)18-21(29)27-13-15-28(16-14-27)22-23-9-6-10-24-22/h2-3,6-10H,4-5,11-18H2,1H3
InChIKeyLQVOQHSBYXFZFK-UHFFFAOYSA-N
MW394.52 g/mol
LogP1.86
Rot. Bonds6

About 2-[methyl-[(2-pyrrolidin-1-ylphenyl)methyl]amino]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone

2-[methyl-[(2-pyrrolidin-1-ylphenyl)methyl]amino]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone (PubChem CID 17441254) has the molecular formula C22H30N6O and a molecular weight of 394.52 g/mol. Its IUPAC name is 2-[methyl-[(2-pyrrolidin-1-ylphenyl)methyl]amino]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone.

Molecular Properties

Compound Name2-[methyl-[(2-pyrrolidin-1-ylphenyl)methyl]amino]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
PubChem CID17441254
Molecular FormulaC22H30N6O
Molecular Weight394.52 g/mol
Exact Mass394.25
IUPAC Name2-[methyl-[(2-pyrrolidin-1-ylphenyl)methyl]amino]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
SMILESCN(CC(=O)N1CCN(c2ncccn2)CC1)Cc1ccccc1N1CCCC1
InChIInChI=1S/C22H30N6O/c1-25(17-19-7-2-3-8-20(19)26-11-4-5-12-26)18-21(29)27-13-15-28(16-14-27)22-23-9-6-10-24-22/h2-3,6-10H,4-5,11-18H2,1H3
InChIKeyLQVOQHSBYXFZFK-UHFFFAOYSA-N
XLogP1.86
TPSA55.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.52
LogP ≤ 51.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-[methyl-[(2-pyrrolidin-1-ylphenyl)methyl]amino]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone with MolForge

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Related Compounds

2-[methyl-[(2-piperidin-1-ylphenyl)methyl]amino]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
CID 9297873
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[methyl-[(2-piperidin-1-ylphenyl)methyl]amino]ethanone
CID 27101948
3-[(2-fluorophenyl)methyl-methylamino]-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one
CID 55568353
2-[(5-chloro-2-methoxyphenyl)methyl-methylamino]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
CID 9137227
2-[methyl-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]amino]-N-propan-2-ylacetamide
CID 8914218
2-[methyl-[(2-methyl-1,3-thiazol-5-yl)methyl]amino]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
CID 56815269
N-methyl-N-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]benzamide
CID 35560039
2-[(2-fluorophenyl)methyl-methylamino]-1-pyrrolidin-1-ylethanone
CID 47006721
1-(azepan-1-yl)-2-[(2-fluorophenyl)methyl-methylamino]ethanone
CID 78791327
N-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-N-phenylacetamide
CID 113167136
2-[cyclopropyl-[[2-(trifluoromethyl)phenyl]methyl]amino]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
CID 55827480
N-(4-chlorophenyl)-2-[methyl-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]amino]acetamide
CID 8816059

Frequently Asked Questions

What is the IUPAC name of 2-[methyl-[(2-pyrrolidin-1-ylphenyl)methyl]amino]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone?
The IUPAC name of 2-[methyl-[(2-pyrrolidin-1-ylphenyl)methyl]amino]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone (CID 17441254) is 2-[methyl-[(2-pyrrolidin-1-ylphenyl)methyl]amino]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone.
What is the SMILES notation for 2-[methyl-[(2-pyrrolidin-1-ylphenyl)methyl]amino]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone?
The canonical SMILES for 2-[methyl-[(2-pyrrolidin-1-ylphenyl)methyl]amino]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone is CN(CC(=O)N1CCN(c2ncccn2)CC1)Cc1ccccc1N1CCCC1.
What is the InChIKey of 2-[methyl-[(2-pyrrolidin-1-ylphenyl)methyl]amino]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone?
The InChIKey is LQVOQHSBYXFZFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N6O/c1-25(17-19-7-2-3-8-20(19)26-11-4-5-12-26)18-21(29)27-13-15-28(16-14-27)22-23-9-6-10-24-22/h2-3,6-10H,4-5,11-18H2,1H3.
What are the key properties of 2-[methyl-[(2-pyrrolidin-1-ylphenyl)methyl]amino]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone?
2-[methyl-[(2-pyrrolidin-1-ylphenyl)methyl]amino]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone has a molecular weight of 394.52 g/mol, XLogP of 1.86, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methyl-[(2-pyrrolidin-1-ylphenyl)methyl]amino]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone is sourced from PubChem (CID 17441254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).