3-[5-[(4R)-2-amino-1,4,5-trimethyl-6-oxo-5-pyrazol-1-ylpyrimidin-4-yl]thiophen-3-yl]benzonitrile

C21H20N6OS — CID 59387003

IUPAC3-[5-[(4R)-2-amino-1,4,5-trimethyl-6-oxo-5-pyrazol-1-ylpyrimidin-4-yl]thiophen-3-yl]benzonitrile
SMILESCN1C(=O)C(C)(n2cccn2)[C@](C)(c2cc(-c3cccc(C#N)c3)cs2)N=C1N
InChIInChI=1S/C21H20N6OS/c1-20(17-11-16(13-29-17)15-7-4-6-14(10-15)12-22)21(2,27-9-5-8-24-27)18(28)26(3)19(23)25-20/h4-11,13H,1-3H3,(H2,23,25)/t20-,21?/m0/s1
InChIKeyRIRCNNQJMDCBIM-BGERDNNASA-N
MW404.50 g/mol
LogP2.90
Rot. Bonds3

About 3-[5-[(4R)-2-amino-1,4,5-trimethyl-6-oxo-5-pyrazol-1-ylpyrimidin-4-yl]thiophen-3-yl]benzonitrile

3-[5-[(4R)-2-amino-1,4,5-trimethyl-6-oxo-5-pyrazol-1-ylpyrimidin-4-yl]thiophen-3-yl]benzonitrile (PubChem CID 59387003) has the molecular formula C21H20N6OS and a molecular weight of 404.50 g/mol. Its IUPAC name is 3-[5-[(4R)-2-amino-1,4,5-trimethyl-6-oxo-5-pyrazol-1-ylpyrimidin-4-yl]thiophen-3-yl]benzonitrile.

Molecular Properties

Compound Name3-[5-[(4R)-2-amino-1,4,5-trimethyl-6-oxo-5-pyrazol-1-ylpyrimidin-4-yl]thiophen-3-yl]benzonitrile
PubChem CID59387003
Molecular FormulaC21H20N6OS
Molecular Weight404.50 g/mol
Exact Mass404.14
IUPAC Name3-[5-[(4R)-2-amino-1,4,5-trimethyl-6-oxo-5-pyrazol-1-ylpyrimidin-4-yl]thiophen-3-yl]benzonitrile
SMILESCN1C(=O)C(C)(n2cccn2)[C@](C)(c2cc(-c3cccc(C#N)c3)cs2)N=C1N
InChIInChI=1S/C21H20N6OS/c1-20(17-11-16(13-29-17)15-7-4-6-14(10-15)12-22)21(2,27-9-5-8-24-27)18(28)26(3)19(23)25-20/h4-11,13H,1-3H3,(H2,23,25)/t20-,21?/m0/s1
InChIKeyRIRCNNQJMDCBIM-BGERDNNASA-N
XLogP2.90
TPSA100.30 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.50
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[5-[(4R)-2-amino-1,4,5-trimethyl-6-oxo-5-pyrazol-1-ylpyrimidin-4-yl]thiophen-3-yl]benzonitrile?
The IUPAC name of 3-[5-[(4R)-2-amino-1,4,5-trimethyl-6-oxo-5-pyrazol-1-ylpyrimidin-4-yl]thiophen-3-yl]benzonitrile (CID 59387003) is 3-[5-[(4R)-2-amino-1,4,5-trimethyl-6-oxo-5-pyrazol-1-ylpyrimidin-4-yl]thiophen-3-yl]benzonitrile.
What is the SMILES notation for 3-[5-[(4R)-2-amino-1,4,5-trimethyl-6-oxo-5-pyrazol-1-ylpyrimidin-4-yl]thiophen-3-yl]benzonitrile?
The canonical SMILES for 3-[5-[(4R)-2-amino-1,4,5-trimethyl-6-oxo-5-pyrazol-1-ylpyrimidin-4-yl]thiophen-3-yl]benzonitrile is CN1C(=O)C(C)(n2cccn2)[C@](C)(c2cc(-c3cccc(C#N)c3)cs2)N=C1N.
What is the InChIKey of 3-[5-[(4R)-2-amino-1,4,5-trimethyl-6-oxo-5-pyrazol-1-ylpyrimidin-4-yl]thiophen-3-yl]benzonitrile?
The InChIKey is RIRCNNQJMDCBIM-BGERDNNASA-N. The full InChI is InChI=1S/C21H20N6OS/c1-20(17-11-16(13-29-17)15-7-4-6-14(10-15)12-22)21(2,27-9-5-8-24-27)18(28)26(3)19(23)25-20/h4-11,13H,1-3H3,(H2,23,25)/t20-,21?/m0/s1.
What are the key properties of 3-[5-[(4R)-2-amino-1,4,5-trimethyl-6-oxo-5-pyrazol-1-ylpyrimidin-4-yl]thiophen-3-yl]benzonitrile?
3-[5-[(4R)-2-amino-1,4,5-trimethyl-6-oxo-5-pyrazol-1-ylpyrimidin-4-yl]thiophen-3-yl]benzonitrile has a molecular weight of 404.50 g/mol, XLogP of 2.90, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[(4R)-2-amino-1,4,5-trimethyl-6-oxo-5-pyrazol-1-ylpyrimidin-4-yl]thiophen-3-yl]benzonitrile is sourced from PubChem (CID 59387003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).