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

C22H22N6O3 — CID 139388173

IUPAC2-[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
SMILESCc1nc(-n2cc(CNC[C@H](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/t20-/m0/s1
InChIKeyFHEWNKMVPQPPOG-FQEVSTJZSA-N
MW418.46 g/mol
LogP1.95
Rot. Bonds6

About 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

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 (PubChem CID 139388173) has the molecular formula C22H22N6O3 and a molecular weight of 418.46 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID139388173
Molecular FormulaC22H22N6O3
Molecular Weight418.46 g/mol
Exact Mass418.18
IUPAC Name2-[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
SMILESCc1nc(-n2cc(CNC[C@H](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/t20-/m0/s1
InChIKeyFHEWNKMVPQPPOG-FQEVSTJZSA-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-[[[(2R)-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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1nc(-n2cc(CNC[C@H](O)c3ccc4c(c3C)COC4=O)cn2)nc(C)c1C#N.
What is the InChIKey of 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?
The InChIKey is FHEWNKMVPQPPOG-FQEVSTJZSA-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/t20-/m0/s1.
What are the key properties of 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?
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 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-[[[(2R)-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 139388173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).