3-(4-methoxyphenyl)-N-[4-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]phenyl]propanamide

C26H29N5O3 — CID 55647017

IUPAC3-(4-methoxyphenyl)-N-[4-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]phenyl]propanamide
SMILESCOc1ccc(CCC(=O)Nc2ccc(CC(=O)N3CCN(c4ncccn4)CC3)cc2)cc1
InChIInChI=1S/C26H29N5O3/c1-34-23-10-5-20(6-11-23)7-12-24(32)29-22-8-3-21(4-9-22)19-25(33)30-15-17-31(18-16-30)26-27-13-2-14-28-26/h2-6,8-11,13-14H,7,12,15-19H2,1H3,(H,29,32)
InChIKeyXSWCDQCMWRLHGX-UHFFFAOYSA-N
MW459.55 g/mol
LogP2.95
Rot. Bonds8

About 3-(4-methoxyphenyl)-N-[4-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]phenyl]propanamide

3-(4-methoxyphenyl)-N-[4-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]phenyl]propanamide (PubChem CID 55647017) has the molecular formula C26H29N5O3 and a molecular weight of 459.55 g/mol. Its IUPAC name is 3-(4-methoxyphenyl)-N-[4-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]phenyl]propanamide.

Molecular Properties

Compound Name3-(4-methoxyphenyl)-N-[4-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]phenyl]propanamide
PubChem CID55647017
Molecular FormulaC26H29N5O3
Molecular Weight459.55 g/mol
Exact Mass459.23
IUPAC Name3-(4-methoxyphenyl)-N-[4-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]phenyl]propanamide
SMILESCOc1ccc(CCC(=O)Nc2ccc(CC(=O)N3CCN(c4ncccn4)CC3)cc2)cc1
InChIInChI=1S/C26H29N5O3/c1-34-23-10-5-20(6-11-23)7-12-24(32)29-22-8-3-21(4-9-22)19-25(33)30-15-17-31(18-16-30)26-27-13-2-14-28-26/h2-6,8-11,13-14H,7,12,15-19H2,1H3,(H,29,32)
InChIKeyXSWCDQCMWRLHGX-UHFFFAOYSA-N
XLogP2.95
TPSA87.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.55
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(4-methoxyphenyl)-N-[4-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]phenyl]propanamide?
The IUPAC name of 3-(4-methoxyphenyl)-N-[4-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]phenyl]propanamide (CID 55647017) is 3-(4-methoxyphenyl)-N-[4-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]phenyl]propanamide.
What is the SMILES notation for 3-(4-methoxyphenyl)-N-[4-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]phenyl]propanamide?
The canonical SMILES for 3-(4-methoxyphenyl)-N-[4-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]phenyl]propanamide is COc1ccc(CCC(=O)Nc2ccc(CC(=O)N3CCN(c4ncccn4)CC3)cc2)cc1.
What is the InChIKey of 3-(4-methoxyphenyl)-N-[4-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]phenyl]propanamide?
The InChIKey is XSWCDQCMWRLHGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N5O3/c1-34-23-10-5-20(6-11-23)7-12-24(32)29-22-8-3-21(4-9-22)19-25(33)30-15-17-31(18-16-30)26-27-13-2-14-28-26/h2-6,8-11,13-14H,7,12,15-19H2,1H3,(H,29,32).
What are the key properties of 3-(4-methoxyphenyl)-N-[4-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]phenyl]propanamide?
3-(4-methoxyphenyl)-N-[4-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]phenyl]propanamide has a molecular weight of 459.55 g/mol, XLogP of 2.95, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methoxyphenyl)-N-[4-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]phenyl]propanamide is sourced from PubChem (CID 55647017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).