4-[(5-bromo-2-pyridinyl)methoxy]-1-[2-[4-[(4-ethylpiperazin-1-yl)methyl]-2-methylphenyl]-2-oxoethyl]pyridin-2-one

C27H31BrN4O3 — CID 91759563

IUPAC4-[(5-bromo-2-pyridinyl)methoxy]-1-[2-[4-[(4-ethylpiperazin-1-yl)methyl]-2-methylphenyl]-2-oxoethyl]pyridin-2-one
SMILESCCN1CCN(Cc2ccc(C(=O)Cn3ccc(OCc4ccc(Br)cn4)cc3=O)c(C)c2)CC1
InChIInChI=1S/C27H31BrN4O3/c1-3-30-10-12-31(13-11-30)17-21-4-7-25(20(2)14-21)26(33)18-32-9-8-24(15-27(32)34)35-19-23-6-5-22(28)16-29-23/h4-9,14-16H,3,10-13,17-19H2,1-2H3
InChIKeyQYUDCPSTENHFQT-UHFFFAOYSA-N
MW539.47 g/mol
LogP3.91
Rot. Bonds9

About 4-[(5-bromo-2-pyridinyl)methoxy]-1-[2-[4-[(4-ethylpiperazin-1-yl)methyl]-2-methylphenyl]-2-oxoethyl]pyridin-2-one

4-[(5-bromo-2-pyridinyl)methoxy]-1-[2-[4-[(4-ethylpiperazin-1-yl)methyl]-2-methylphenyl]-2-oxoethyl]pyridin-2-one (PubChem CID 91759563) has the molecular formula C27H31BrN4O3 and a molecular weight of 539.47 g/mol. Its IUPAC name is 4-[(5-bromo-2-pyridinyl)methoxy]-1-[2-[4-[(4-ethylpiperazin-1-yl)methyl]-2-methylphenyl]-2-oxoethyl]pyridin-2-one.

Molecular Properties

Compound Name4-[(5-bromo-2-pyridinyl)methoxy]-1-[2-[4-[(4-ethylpiperazin-1-yl)methyl]-2-methylphenyl]-2-oxoethyl]pyridin-2-one
PubChem CID91759563
Molecular FormulaC27H31BrN4O3
Molecular Weight539.47 g/mol
Exact Mass538.16
IUPAC Name4-[(5-bromo-2-pyridinyl)methoxy]-1-[2-[4-[(4-ethylpiperazin-1-yl)methyl]-2-methylphenyl]-2-oxoethyl]pyridin-2-one
SMILESCCN1CCN(Cc2ccc(C(=O)Cn3ccc(OCc4ccc(Br)cn4)cc3=O)c(C)c2)CC1
InChIInChI=1S/C27H31BrN4O3/c1-3-30-10-12-31(13-11-30)17-21-4-7-25(20(2)14-21)26(33)18-32-9-8-24(15-27(32)34)35-19-23-6-5-22(28)16-29-23/h4-9,14-16H,3,10-13,17-19H2,1-2H3
InChIKeyQYUDCPSTENHFQT-UHFFFAOYSA-N
XLogP3.91
TPSA67.67 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.47
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[(5-bromo-2-pyridinyl)methoxy]-1-[2-[4-[(4-ethylpiperazin-1-yl)methyl]-2-methylphenyl]-2-oxoethyl]pyridin-2-one?
The IUPAC name of 4-[(5-bromo-2-pyridinyl)methoxy]-1-[2-[4-[(4-ethylpiperazin-1-yl)methyl]-2-methylphenyl]-2-oxoethyl]pyridin-2-one (CID 91759563) is 4-[(5-bromo-2-pyridinyl)methoxy]-1-[2-[4-[(4-ethylpiperazin-1-yl)methyl]-2-methylphenyl]-2-oxoethyl]pyridin-2-one.
What is the SMILES notation for 4-[(5-bromo-2-pyridinyl)methoxy]-1-[2-[4-[(4-ethylpiperazin-1-yl)methyl]-2-methylphenyl]-2-oxoethyl]pyridin-2-one?
The canonical SMILES for 4-[(5-bromo-2-pyridinyl)methoxy]-1-[2-[4-[(4-ethylpiperazin-1-yl)methyl]-2-methylphenyl]-2-oxoethyl]pyridin-2-one is CCN1CCN(Cc2ccc(C(=O)Cn3ccc(OCc4ccc(Br)cn4)cc3=O)c(C)c2)CC1.
What is the InChIKey of 4-[(5-bromo-2-pyridinyl)methoxy]-1-[2-[4-[(4-ethylpiperazin-1-yl)methyl]-2-methylphenyl]-2-oxoethyl]pyridin-2-one?
The InChIKey is QYUDCPSTENHFQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31BrN4O3/c1-3-30-10-12-31(13-11-30)17-21-4-7-25(20(2)14-21)26(33)18-32-9-8-24(15-27(32)34)35-19-23-6-5-22(28)16-29-23/h4-9,14-16H,3,10-13,17-19H2,1-2H3.
What are the key properties of 4-[(5-bromo-2-pyridinyl)methoxy]-1-[2-[4-[(4-ethylpiperazin-1-yl)methyl]-2-methylphenyl]-2-oxoethyl]pyridin-2-one?
4-[(5-bromo-2-pyridinyl)methoxy]-1-[2-[4-[(4-ethylpiperazin-1-yl)methyl]-2-methylphenyl]-2-oxoethyl]pyridin-2-one has a molecular weight of 539.47 g/mol, XLogP of 3.91, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-bromo-2-pyridinyl)methoxy]-1-[2-[4-[(4-ethylpiperazin-1-yl)methyl]-2-methylphenyl]-2-oxoethyl]pyridin-2-one is sourced from PubChem (CID 91759563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).