1-[4-[2-(2-methoxypyrimidin-5-yl)phenyl]piperazin-1-yl]-2-(pyridin-4-ylamino)ethanone

C22H24N6O2 — CID 59564333

IUPAC1-[4-[2-(2-methoxypyrimidin-5-yl)phenyl]piperazin-1-yl]-2-(pyridin-4-ylamino)ethanone
SMILESCOc1ncc(-c2ccccc2N2CCN(C(=O)CNc3ccncc3)CC2)cn1
InChIInChI=1S/C22H24N6O2/c1-30-22-25-14-17(15-26-22)19-4-2-3-5-20(19)27-10-12-28(13-11-27)21(29)16-24-18-6-8-23-9-7-18/h2-9,14-15H,10-13,16H2,1H3,(H,23,24)
InChIKeyKEXCGIGBWSFTMZ-UHFFFAOYSA-N
MW404.47 g/mol
LogP2.31
Rot. Bonds6

About 1-[4-[2-(2-methoxypyrimidin-5-yl)phenyl]piperazin-1-yl]-2-(pyridin-4-ylamino)ethanone

1-[4-[2-(2-methoxypyrimidin-5-yl)phenyl]piperazin-1-yl]-2-(pyridin-4-ylamino)ethanone (PubChem CID 59564333) has the molecular formula C22H24N6O2 and a molecular weight of 404.47 g/mol. Its IUPAC name is 1-[4-[2-(2-methoxypyrimidin-5-yl)phenyl]piperazin-1-yl]-2-(pyridin-4-ylamino)ethanone.

Molecular Properties

Compound Name1-[4-[2-(2-methoxypyrimidin-5-yl)phenyl]piperazin-1-yl]-2-(pyridin-4-ylamino)ethanone
PubChem CID59564333
Molecular FormulaC22H24N6O2
Molecular Weight404.47 g/mol
Exact Mass404.20
IUPAC Name1-[4-[2-(2-methoxypyrimidin-5-yl)phenyl]piperazin-1-yl]-2-(pyridin-4-ylamino)ethanone
SMILESCOc1ncc(-c2ccccc2N2CCN(C(=O)CNc3ccncc3)CC2)cn1
InChIInChI=1S/C22H24N6O2/c1-30-22-25-14-17(15-26-22)19-4-2-3-5-20(19)27-10-12-28(13-11-27)21(29)16-24-18-6-8-23-9-7-18/h2-9,14-15H,10-13,16H2,1H3,(H,23,24)
InChIKeyKEXCGIGBWSFTMZ-UHFFFAOYSA-N
XLogP2.31
TPSA83.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.47
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-(2-methoxypyrimidin-5-yl)phenyl]piperazin-1-yl]-2-(pyridin-4-ylamino)ethanone?
The IUPAC name of 1-[4-[2-(2-methoxypyrimidin-5-yl)phenyl]piperazin-1-yl]-2-(pyridin-4-ylamino)ethanone (CID 59564333) is 1-[4-[2-(2-methoxypyrimidin-5-yl)phenyl]piperazin-1-yl]-2-(pyridin-4-ylamino)ethanone.
What is the SMILES notation for 1-[4-[2-(2-methoxypyrimidin-5-yl)phenyl]piperazin-1-yl]-2-(pyridin-4-ylamino)ethanone?
The canonical SMILES for 1-[4-[2-(2-methoxypyrimidin-5-yl)phenyl]piperazin-1-yl]-2-(pyridin-4-ylamino)ethanone is COc1ncc(-c2ccccc2N2CCN(C(=O)CNc3ccncc3)CC2)cn1.
What is the InChIKey of 1-[4-[2-(2-methoxypyrimidin-5-yl)phenyl]piperazin-1-yl]-2-(pyridin-4-ylamino)ethanone?
The InChIKey is KEXCGIGBWSFTMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N6O2/c1-30-22-25-14-17(15-26-22)19-4-2-3-5-20(19)27-10-12-28(13-11-27)21(29)16-24-18-6-8-23-9-7-18/h2-9,14-15H,10-13,16H2,1H3,(H,23,24).
What are the key properties of 1-[4-[2-(2-methoxypyrimidin-5-yl)phenyl]piperazin-1-yl]-2-(pyridin-4-ylamino)ethanone?
1-[4-[2-(2-methoxypyrimidin-5-yl)phenyl]piperazin-1-yl]-2-(pyridin-4-ylamino)ethanone has a molecular weight of 404.47 g/mol, XLogP of 2.31, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-(2-methoxypyrimidin-5-yl)phenyl]piperazin-1-yl]-2-(pyridin-4-ylamino)ethanone is sourced from PubChem (CID 59564333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).