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

C23H23N7O2 — CID 137350996

IUPAC4-methyl-2-[4-[[(3R)-3-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)piperazin-1-yl]methyl]pyrazol-1-yl]pyrimidine-5-carbonitrile
SMILESCc1nc(-n2cc(CN3CCN[C@H](c4ccc5c(c4C)COC5=O)C3)cn2)ncc1C#N
InChIInChI=1S/C23H23N7O2/c1-14-18(3-4-19-20(14)13-32-22(19)31)21-12-29(6-5-25-21)10-16-8-27-30(11-16)23-26-9-17(7-24)15(2)28-23/h3-4,8-9,11,21,25H,5-6,10,12-13H2,1-2H3/t21-/m0/s1
InChIKeyCKBVZOQTUBGLTC-NRFANRHFSA-N
MW429.48 g/mol
LogP1.97
Rot. Bonds4

About 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

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 (PubChem CID 137350996) has the molecular formula C23H23N7O2 and a molecular weight of 429.48 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-methyl-2-[4-[[(3R)-3-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)piperazin-1-yl]methyl]pyrazol-1-yl]pyrimidine-5-carbonitrile
PubChem CID137350996
Molecular FormulaC23H23N7O2
Molecular Weight429.48 g/mol
Exact Mass429.19
IUPAC Name4-methyl-2-[4-[[(3R)-3-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)piperazin-1-yl]methyl]pyrazol-1-yl]pyrimidine-5-carbonitrile
SMILESCc1nc(-n2cc(CN3CCN[C@H](c4ccc5c(c4C)COC5=O)C3)cn2)ncc1C#N
InChIInChI=1S/C23H23N7O2/c1-14-18(3-4-19-20(14)13-32-22(19)31)21-12-29(6-5-25-21)10-16-8-27-30(11-16)23-26-9-17(7-24)15(2)28-23/h3-4,8-9,11,21,25H,5-6,10,12-13H2,1-2H3/t21-/m0/s1
InChIKeyCKBVZOQTUBGLTC-NRFANRHFSA-N
XLogP1.97
TPSA108.96 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.48
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 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 with MolForge

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Related Compounds

4-methyl-5-[4-[[2-(4-methylpyrazol-1-yl)pyrimidin-5-yl]methyl]piperazin-2-yl]-3H-2-benzofuran-1-one
CID 146461884
3-methyl-1-[6-[[3-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)piperazin-1-yl]methyl]-3-pyridinyl]pyrazole-4-carbonitrile
CID 135390672
4-methyl-6-[3-methyl-4-[[3-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)piperazin-1-yl]methyl]pyrazol-1-yl]pyridine-3-carbonitrile
CID 137351096
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
5-[(2R)-4-[[2-[5-(difluoromethyl)-4-methylimidazol-1-yl]pyrimidin-5-yl]methyl]piperazin-2-yl]-4-methyl-3H-2-benzofuran-1-one
CID 137351030
6-[3-cyclopropyl-4-[[(3R)-3-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)piperazin-1-yl]methyl]pyrazol-1-yl]-4-methylpyridine-3-carbonitrile
CID 137351131
4-methyl-6-[5-[[(3R)-3-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)piperazin-1-yl]methyl]-1,3-oxazol-2-yl]pyridine-3-carbonitrile
CID 146481763
4-methyl-6-[4-[[3-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)piperazin-1-yl]methyl]-2-oxopyrrolidin-1-yl]pyridine-3-carbonitrile
CID 137350816
5-[4-[[6-(3-methoxypyrazol-1-yl)-3-pyridinyl]methyl]piperazin-2-yl]-4-methyl-3H-2-benzofuran-1-one
CID 146461845
6-[4-[[(6R)-2,2-dimethyl-6-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)morpholin-4-yl]methyl]pyrazol-1-yl]-4-methylpyridine-3-carbonitrile
CID 177375894
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
4-methyl-5-[3-[[3-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)piperazin-1-yl]methyl]pyrrolidin-1-yl]pyridine-3-carbonitrile
CID 137351195

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1nc(-n2cc(CN3CCN[C@H](c4ccc5c(c4C)COC5=O)C3)cn2)ncc1C#N.
What is the InChIKey of 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?
The InChIKey is CKBVZOQTUBGLTC-NRFANRHFSA-N. The full InChI is InChI=1S/C23H23N7O2/c1-14-18(3-4-19-20(14)13-32-22(19)31)21-12-29(6-5-25-21)10-16-8-27-30(11-16)23-26-9-17(7-24)15(2)28-23/h3-4,8-9,11,21,25H,5-6,10,12-13H2,1-2H3/t21-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 429.48 g/mol, XLogP of 1.97, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 137350996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).