2-methoxy-1-[3-(5-pyridin-3-yl-2-pyrrolidin-1-ylpyrimidin-4-yl)piperidin-1-yl]ethanone

C21H27N5O2 — CID 46960345

IUPAC2-methoxy-1-[3-(5-pyridin-3-yl-2-pyrrolidin-1-ylpyrimidin-4-yl)piperidin-1-yl]ethanone
SMILESCOCC(=O)N1CCCC(c2nc(N3CCCC3)ncc2-c2cccnc2)C1
InChIInChI=1S/C21H27N5O2/c1-28-15-19(27)26-11-5-7-17(14-26)20-18(16-6-4-8-22-12-16)13-23-21(24-20)25-9-2-3-10-25/h4,6,8,12-13,17H,2-3,5,7,9-11,14-15H2,1H3
InChIKeyXUIRAABHNHJZDK-UHFFFAOYSA-N
MW381.48 g/mol
LogP2.49
Rot. Bonds5

About 2-methoxy-1-[3-(5-pyridin-3-yl-2-pyrrolidin-1-ylpyrimidin-4-yl)piperidin-1-yl]ethanone

2-methoxy-1-[3-(5-pyridin-3-yl-2-pyrrolidin-1-ylpyrimidin-4-yl)piperidin-1-yl]ethanone (PubChem CID 46960345) has the molecular formula C21H27N5O2 and a molecular weight of 381.48 g/mol. Its IUPAC name is 2-methoxy-1-[3-(5-pyridin-3-yl-2-pyrrolidin-1-ylpyrimidin-4-yl)piperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-methoxy-1-[3-(5-pyridin-3-yl-2-pyrrolidin-1-ylpyrimidin-4-yl)piperidin-1-yl]ethanone
PubChem CID46960345
Molecular FormulaC21H27N5O2
Molecular Weight381.48 g/mol
Exact Mass381.22
IUPAC Name2-methoxy-1-[3-(5-pyridin-3-yl-2-pyrrolidin-1-ylpyrimidin-4-yl)piperidin-1-yl]ethanone
SMILESCOCC(=O)N1CCCC(c2nc(N3CCCC3)ncc2-c2cccnc2)C1
InChIInChI=1S/C21H27N5O2/c1-28-15-19(27)26-11-5-7-17(14-26)20-18(16-6-4-8-22-12-16)13-23-21(24-20)25-9-2-3-10-25/h4,6,8,12-13,17H,2-3,5,7,9-11,14-15H2,1H3
InChIKeyXUIRAABHNHJZDK-UHFFFAOYSA-N
XLogP2.49
TPSA71.45 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.48
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-methoxy-1-[3-(5-pyridin-3-yl-2-pyrrolidin-1-ylpyrimidin-4-yl)piperidin-1-yl]ethanone with MolForge

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Related Compounds

1-[(3S)-3-(2-morpholin-4-yl-5-pyridin-3-ylpyrimidin-4-yl)piperidin-1-yl]propan-1-one
CID 51593591
1-[(3S)-3-[2-(4-methylpiperazin-1-yl)-5-pyridin-3-ylpyrimidin-4-yl]piperidin-1-yl]propan-1-one
CID 51593589
2-ethyl-1-[3-(5-pyridin-3-yl-2-pyrrolidin-1-ylpyrimidin-4-yl)piperidin-1-yl]butan-1-one
CID 110219956
pyridin-4-yl-[3-(5-pyridin-3-yl-2-pyrrolidin-1-ylpyrimidin-4-yl)piperidin-1-yl]methanone
CID 46960056
3-methyl-1-[3-(2-morpholin-4-yl-5-pyridin-3-ylpyrimidin-4-yl)piperidin-1-yl]butan-1-one
CID 110219740
[(3R)-3-(2-piperidin-1-yl-5-pyridin-3-ylpyrimidin-4-yl)piperidin-1-yl]-pyrazin-2-ylmethanone
CID 95808369
ethyl 2-[(3S)-3-(2-morpholin-4-yl-5-pyridin-3-ylpyrimidin-4-yl)piperidin-1-yl]-2-oxoacetate
CID 95799941
cyclopropyl-[(3R)-3-(5-pyridin-4-yl-2-pyrrolidin-1-ylpyrimidin-4-yl)piperidin-1-yl]methanone
CID 51590922
[3-[2-(4-methylpiperazin-1-yl)-5-pyridin-3-ylpyrimidin-4-yl]piperidin-1-yl]-pyridin-2-ylmethanone
CID 110219727
(4-methylphenyl)-[(3S)-3-(2-morpholin-4-yl-5-pyridin-3-ylpyrimidin-4-yl)piperidin-1-yl]methanone
CID 92556400
[(3R)-3-[2-[(3S)-3-methylpiperidin-1-yl]-5-pyridin-3-ylpyrimidin-4-yl]piperidin-1-yl]-pyridin-2-ylmethanone
CID 95808388
1-[(3S)-3-[2-amino-5-(4-methoxyphenyl)pyrimidin-4-yl]piperidin-1-yl]-2-methoxyethanone
CID 95806534

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-1-[3-(5-pyridin-3-yl-2-pyrrolidin-1-ylpyrimidin-4-yl)piperidin-1-yl]ethanone?
The IUPAC name of 2-methoxy-1-[3-(5-pyridin-3-yl-2-pyrrolidin-1-ylpyrimidin-4-yl)piperidin-1-yl]ethanone (CID 46960345) is 2-methoxy-1-[3-(5-pyridin-3-yl-2-pyrrolidin-1-ylpyrimidin-4-yl)piperidin-1-yl]ethanone.
What is the SMILES notation for 2-methoxy-1-[3-(5-pyridin-3-yl-2-pyrrolidin-1-ylpyrimidin-4-yl)piperidin-1-yl]ethanone?
The canonical SMILES for 2-methoxy-1-[3-(5-pyridin-3-yl-2-pyrrolidin-1-ylpyrimidin-4-yl)piperidin-1-yl]ethanone is COCC(=O)N1CCCC(c2nc(N3CCCC3)ncc2-c2cccnc2)C1.
What is the InChIKey of 2-methoxy-1-[3-(5-pyridin-3-yl-2-pyrrolidin-1-ylpyrimidin-4-yl)piperidin-1-yl]ethanone?
The InChIKey is XUIRAABHNHJZDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N5O2/c1-28-15-19(27)26-11-5-7-17(14-26)20-18(16-6-4-8-22-12-16)13-23-21(24-20)25-9-2-3-10-25/h4,6,8,12-13,17H,2-3,5,7,9-11,14-15H2,1H3.
What are the key properties of 2-methoxy-1-[3-(5-pyridin-3-yl-2-pyrrolidin-1-ylpyrimidin-4-yl)piperidin-1-yl]ethanone?
2-methoxy-1-[3-(5-pyridin-3-yl-2-pyrrolidin-1-ylpyrimidin-4-yl)piperidin-1-yl]ethanone has a molecular weight of 381.48 g/mol, XLogP of 2.49, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-1-[3-(5-pyridin-3-yl-2-pyrrolidin-1-ylpyrimidin-4-yl)piperidin-1-yl]ethanone is sourced from PubChem (CID 46960345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).