5-[(2R,6S)-4-[[1-(2-methoxypyrimidin-5-yl)pyrazol-4-yl]methyl]-6-methylpiperazin-2-yl]-4-methyl-3H-2-benzofuran-1-one

C23H26N6O3 — CID 137350864

IUPAC5-[(2R,6S)-4-[[1-(2-methoxypyrimidin-5-yl)pyrazol-4-yl]methyl]-6-methylpiperazin-2-yl]-4-methyl-3H-2-benzofuran-1-one
SMILESCOc1ncc(-n2cc(CN3C[C@@H](c4ccc5c(c4C)COC5=O)N[C@@H](C)C3)cn2)cn1
InChIInChI=1S/C23H26N6O3/c1-14-9-28(10-16-6-26-29(11-16)17-7-24-23(31-3)25-8-17)12-21(27-14)18-4-5-19-20(15(18)2)13-32-22(19)30/h4-8,11,14,21,27H,9-10,12-13H2,1-3H3/t14-,21-/m0/s1
InChIKeyJRLVOGDNOSCFNZ-QKKBWIMNSA-N
MW434.50 g/mol
LogP2.18
Rot. Bonds5

About 5-[(2R,6S)-4-[[1-(2-methoxypyrimidin-5-yl)pyrazol-4-yl]methyl]-6-methylpiperazin-2-yl]-4-methyl-3H-2-benzofuran-1-one

5-[(2R,6S)-4-[[1-(2-methoxypyrimidin-5-yl)pyrazol-4-yl]methyl]-6-methylpiperazin-2-yl]-4-methyl-3H-2-benzofuran-1-one (PubChem CID 137350864) has the molecular formula C23H26N6O3 and a molecular weight of 434.50 g/mol. Its IUPAC name is 5-[(2R,6S)-4-[[1-(2-methoxypyrimidin-5-yl)pyrazol-4-yl]methyl]-6-methylpiperazin-2-yl]-4-methyl-3H-2-benzofuran-1-one.

Molecular Properties

Compound Name5-[(2R,6S)-4-[[1-(2-methoxypyrimidin-5-yl)pyrazol-4-yl]methyl]-6-methylpiperazin-2-yl]-4-methyl-3H-2-benzofuran-1-one
PubChem CID137350864
Molecular FormulaC23H26N6O3
Molecular Weight434.50 g/mol
Exact Mass434.21
IUPAC Name5-[(2R,6S)-4-[[1-(2-methoxypyrimidin-5-yl)pyrazol-4-yl]methyl]-6-methylpiperazin-2-yl]-4-methyl-3H-2-benzofuran-1-one
SMILESCOc1ncc(-n2cc(CN3C[C@@H](c4ccc5c(c4C)COC5=O)N[C@@H](C)C3)cn2)cn1
InChIInChI=1S/C23H26N6O3/c1-14-9-28(10-16-6-26-29(11-16)17-7-24-23(31-3)25-8-17)12-21(27-14)18-4-5-19-20(15(18)2)13-32-22(19)30/h4-8,11,14,21,27H,9-10,12-13H2,1-3H3/t14-,21-/m0/s1
InChIKeyJRLVOGDNOSCFNZ-QKKBWIMNSA-N
XLogP2.18
TPSA94.40 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.50
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 5-[(2R,6S)-4-[[1-(2-methoxypyrimidin-5-yl)pyrazol-4-yl]methyl]-6-methylpiperazin-2-yl]-4-methyl-3H-2-benzofuran-1-one with MolForge

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Related Compounds

3-methyl-2-[4-[[(5R)-3-methyl-5-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)piperazin-1-yl]methyl]pyrazol-1-yl]pyridine-4-carbonitrile
CID 158412576
4-methyl-5-[(2R,6S)-6-methyl-4-[[1-(5-methylsulfonyl-2-pyridinyl)pyrazol-4-yl]methyl]piperazin-2-yl]-3H-2-benzofuran-1-one
CID 137351049
3-[3-methyl-5-[4-[[(3S,5R)-3-methyl-5-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)piperazin-1-yl]methyl]pyrazol-1-yl]phenyl]-1,3-oxazolidin-2-one
CID 137350989
N-methyl-N-[6-[4-[[(3S,5R)-3-methyl-5-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)piperazin-1-yl]methyl]pyrazol-1-yl]-2-pyridinyl]methanesulfonamide
CID 137350616
4-methoxy-2-[4-[[(3S,5R)-3-methyl-5-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)piperazin-1-yl]methyl]imidazol-1-yl]pyrimidine-5-carbonitrile
CID 137351126
2,4-dimethyl-6-[4-[[(3S,5R)-3-methyl-5-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)piperazin-1-yl]methyl]triazol-2-yl]pyridine-3-carbonitrile
CID 137351128
4-methyl-2-[4-[[(3R)-3-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)piperazin-1-yl]methyl]pyrazol-1-yl]pyrimidine-5-carbonitrile
CID 137350996
5-[(2R,6R)-6-amino-4-[(6-bromo-3-pyridinyl)methyl]piperazin-2-yl]-4-methyl-3H-2-benzofuran-1-one
CID 170287292
4-methyl-5-[4-[[2-(4-methylpyrazol-1-yl)pyrimidin-5-yl]methyl]piperazin-2-yl]-3H-2-benzofuran-1-one
CID 146461884
4-methyl-5-[4-[(1-thiophen-3-ylpyrazol-4-yl)methyl]morpholin-2-yl]-3H-2-benzofuran-1-one
CID 146461878
5-[4-[[6-(3-methoxypyrazol-1-yl)-3-pyridinyl]methyl]piperazin-2-yl]-4-methyl-3H-2-benzofuran-1-one
CID 146461845
6-[4-[[(3R,5S)-3-(3,3-dideuterio-4-methyl-1-oxo-2-benzofuran-5-yl)-5-methylpiperazin-1-yl]methyl]triazol-2-yl]-4-methylpyridine-3-carbonitrile
CID 137351018

Frequently Asked Questions

What is the IUPAC name of 5-[(2R,6S)-4-[[1-(2-methoxypyrimidin-5-yl)pyrazol-4-yl]methyl]-6-methylpiperazin-2-yl]-4-methyl-3H-2-benzofuran-1-one?
The IUPAC name of 5-[(2R,6S)-4-[[1-(2-methoxypyrimidin-5-yl)pyrazol-4-yl]methyl]-6-methylpiperazin-2-yl]-4-methyl-3H-2-benzofuran-1-one (CID 137350864) is 5-[(2R,6S)-4-[[1-(2-methoxypyrimidin-5-yl)pyrazol-4-yl]methyl]-6-methylpiperazin-2-yl]-4-methyl-3H-2-benzofuran-1-one.
What is the SMILES notation for 5-[(2R,6S)-4-[[1-(2-methoxypyrimidin-5-yl)pyrazol-4-yl]methyl]-6-methylpiperazin-2-yl]-4-methyl-3H-2-benzofuran-1-one?
The canonical SMILES for 5-[(2R,6S)-4-[[1-(2-methoxypyrimidin-5-yl)pyrazol-4-yl]methyl]-6-methylpiperazin-2-yl]-4-methyl-3H-2-benzofuran-1-one is COc1ncc(-n2cc(CN3C[C@@H](c4ccc5c(c4C)COC5=O)N[C@@H](C)C3)cn2)cn1.
What is the InChIKey of 5-[(2R,6S)-4-[[1-(2-methoxypyrimidin-5-yl)pyrazol-4-yl]methyl]-6-methylpiperazin-2-yl]-4-methyl-3H-2-benzofuran-1-one?
The InChIKey is JRLVOGDNOSCFNZ-QKKBWIMNSA-N. The full InChI is InChI=1S/C23H26N6O3/c1-14-9-28(10-16-6-26-29(11-16)17-7-24-23(31-3)25-8-17)12-21(27-14)18-4-5-19-20(15(18)2)13-32-22(19)30/h4-8,11,14,21,27H,9-10,12-13H2,1-3H3/t14-,21-/m0/s1.
What are the key properties of 5-[(2R,6S)-4-[[1-(2-methoxypyrimidin-5-yl)pyrazol-4-yl]methyl]-6-methylpiperazin-2-yl]-4-methyl-3H-2-benzofuran-1-one?
5-[(2R,6S)-4-[[1-(2-methoxypyrimidin-5-yl)pyrazol-4-yl]methyl]-6-methylpiperazin-2-yl]-4-methyl-3H-2-benzofuran-1-one has a molecular weight of 434.50 g/mol, XLogP of 2.18, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2R,6S)-4-[[1-(2-methoxypyrimidin-5-yl)pyrazol-4-yl]methyl]-6-methylpiperazin-2-yl]-4-methyl-3H-2-benzofuran-1-one is sourced from PubChem (CID 137350864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).