2-[4-[[[2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]amino]methyl]pyrazol-1-yl]-4,6-dimethylpyrimidine-5-carbonitrile

C22H22N6O3 — CID 139388175

IUPAC2-[4-[[[2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]amino]methyl]pyrazol-1-yl]-4,6-dimethylpyrimidine-5-carbonitrile
SMILESCc1nc(-n2cc(CNCC(O)c3ccc4c(c3C)COC4=O)cn2)nc(C)c1C#N
InChIInChI=1S/C22H22N6O3/c1-12-16(4-5-17-19(12)11-31-21(17)30)20(29)9-24-7-15-8-25-28(10-15)22-26-13(2)18(6-23)14(3)27-22/h4-5,8,10,20,24,29H,7,9,11H2,1-3H3
InChIKeyFHEWNKMVPQPPOG-UHFFFAOYSA-N
MW418.46 g/mol
LogP1.95
Rot. Bonds6

About 2-[4-[[[2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]amino]methyl]pyrazol-1-yl]-4,6-dimethylpyrimidine-5-carbonitrile

2-[4-[[[2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]amino]methyl]pyrazol-1-yl]-4,6-dimethylpyrimidine-5-carbonitrile (PubChem CID 139388175) has the molecular formula C22H22N6O3 and a molecular weight of 418.46 g/mol. Its IUPAC name is 2-[4-[[[2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]amino]methyl]pyrazol-1-yl]-4,6-dimethylpyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2-[4-[[[2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]amino]methyl]pyrazol-1-yl]-4,6-dimethylpyrimidine-5-carbonitrile
PubChem CID139388175
Molecular FormulaC22H22N6O3
Molecular Weight418.46 g/mol
Exact Mass418.18
IUPAC Name2-[4-[[[2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]amino]methyl]pyrazol-1-yl]-4,6-dimethylpyrimidine-5-carbonitrile
SMILESCc1nc(-n2cc(CNCC(O)c3ccc4c(c3C)COC4=O)cn2)nc(C)c1C#N
InChIInChI=1S/C22H22N6O3/c1-12-16(4-5-17-19(12)11-31-21(17)30)20(29)9-24-7-15-8-25-28(10-15)22-26-13(2)18(6-23)14(3)27-22/h4-5,8,10,20,24,29H,7,9,11H2,1-3H3
InChIKeyFHEWNKMVPQPPOG-UHFFFAOYSA-N
XLogP1.95
TPSA125.95 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.46
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 2-[4-[[[2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]amino]methyl]pyrazol-1-yl]-4,6-dimethylpyrimidine-5-carbonitrile with MolForge

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Related Compounds

2-[4-[[[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]amino]methyl]pyrazol-1-yl]-4,6-dimethylpyrimidine-5-carbonitrile
CID 139388173
6-[4-[[[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]amino]methyl]pyrazol-1-yl]-4-methoxy-2-methylpyridine-3-carbonitrile
CID 139388322
6-[4-[[[2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]amino]methyl]pyrazol-1-yl]-4-methoxy-2-methylpyridine-3-carbonitrile
CID 139388325
6-[4-[[[2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]amino]methyl]pyrazol-1-yl]-4-methylpyridine-3-carbonitrile
CID 134531192
3-cyclopropyl-1-[5-[[[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]amino]methyl]-2-pyridinyl]pyrazole-4-carbonitrile
CID 139388278
6-[4-[[[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]amino]methyl]-1-methylimidazol-2-yl]-4-methylpyridine-3-carbonitrile
CID 139388335
6-[5-[[[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]amino]methyl]-2-pyridinyl]-4-methoxypyridine-3-carbonitrile
CID 137351025
N-[(1R)-2-[[1-(5-cyano-4-methyl-2-pyridinyl)pyrazol-4-yl]methylamino]-1-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-N-methylmethanesulfonamide
CID 139388133
6-[4-[[[2-(2-methoxyethylamino)-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]amino]methyl]pyrazol-1-yl]-4-methylpyridine-3-carbonitrile
CID 139388250
6-[3-[[[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]amino]methyl]pyrrolo[3,2-b]pyridin-1-yl]-4-methylpyridine-3-carbonitrile
CID 139388109
6-[4-[[[(2R)-2-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]amino]methyl]pyrazol-1-yl]-4-methylpyridine-3-carbonitrile
CID 139388345
5-[1-hydroxy-2-[[6-(5-methyltetrazol-2-yl)-3-pyridinyl]methylamino]ethyl]-4-methyl-3H-2-benzofuran-1-one
CID 139388317

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[[2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]amino]methyl]pyrazol-1-yl]-4,6-dimethylpyrimidine-5-carbonitrile?
The IUPAC name of 2-[4-[[[2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]amino]methyl]pyrazol-1-yl]-4,6-dimethylpyrimidine-5-carbonitrile (CID 139388175) is 2-[4-[[[2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]amino]methyl]pyrazol-1-yl]-4,6-dimethylpyrimidine-5-carbonitrile.
What is the SMILES notation for 2-[4-[[[2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]amino]methyl]pyrazol-1-yl]-4,6-dimethylpyrimidine-5-carbonitrile?
The canonical SMILES for 2-[4-[[[2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]amino]methyl]pyrazol-1-yl]-4,6-dimethylpyrimidine-5-carbonitrile is Cc1nc(-n2cc(CNCC(O)c3ccc4c(c3C)COC4=O)cn2)nc(C)c1C#N.
What is the InChIKey of 2-[4-[[[2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]amino]methyl]pyrazol-1-yl]-4,6-dimethylpyrimidine-5-carbonitrile?
The InChIKey is FHEWNKMVPQPPOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N6O3/c1-12-16(4-5-17-19(12)11-31-21(17)30)20(29)9-24-7-15-8-25-28(10-15)22-26-13(2)18(6-23)14(3)27-22/h4-5,8,10,20,24,29H,7,9,11H2,1-3H3.
What are the key properties of 2-[4-[[[2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]amino]methyl]pyrazol-1-yl]-4,6-dimethylpyrimidine-5-carbonitrile?
2-[4-[[[2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]amino]methyl]pyrazol-1-yl]-4,6-dimethylpyrimidine-5-carbonitrile has a molecular weight of 418.46 g/mol, XLogP of 1.95, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[[2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]amino]methyl]pyrazol-1-yl]-4,6-dimethylpyrimidine-5-carbonitrile is sourced from PubChem (CID 139388175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).