3-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5-(4-pyrazol-1-ylphenyl)-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile

C26H22N6OS — CID 59387085

IUPAC3-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5-(4-pyrazol-1-ylphenyl)-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile
SMILESCN1C(=O)C(c2ccc(-n3cccn3)cc2)[C@@](C)(c2cc(-c3cccc(C#N)c3)cs2)N=C1N
InChIInChI=1S/C26H22N6OS/c1-26(22-14-20(16-34-22)19-6-3-5-17(13-19)15-27)23(24(33)31(2)25(28)30-26)18-7-9-21(10-8-18)32-12-4-11-29-32/h3-14,16,23H,1-2H3,(H2,28,30)/t23?,26-/m1/s1
InChIKeyFVLXSAZBGCTJSJ-ANWICMFUSA-N
MW466.57 g/mol
LogP4.26
Rot. Bonds4

About 3-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5-(4-pyrazol-1-ylphenyl)-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile

3-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5-(4-pyrazol-1-ylphenyl)-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile (PubChem CID 59387085) has the molecular formula C26H22N6OS and a molecular weight of 466.57 g/mol. Its IUPAC name is 3-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5-(4-pyrazol-1-ylphenyl)-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile.

Molecular Properties

Compound Name3-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5-(4-pyrazol-1-ylphenyl)-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile
PubChem CID59387085
Molecular FormulaC26H22N6OS
Molecular Weight466.57 g/mol
Exact Mass466.16
IUPAC Name3-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5-(4-pyrazol-1-ylphenyl)-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile
SMILESCN1C(=O)C(c2ccc(-n3cccn3)cc2)[C@@](C)(c2cc(-c3cccc(C#N)c3)cs2)N=C1N
InChIInChI=1S/C26H22N6OS/c1-26(22-14-20(16-34-22)19-6-3-5-17(13-19)15-27)23(24(33)31(2)25(28)30-26)18-7-9-21(10-8-18)32-12-4-11-29-32/h3-14,16,23H,1-2H3,(H2,28,30)/t23?,26-/m1/s1
InChIKeyFVLXSAZBGCTJSJ-ANWICMFUSA-N
XLogP4.26
TPSA100.30 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.57
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5-(4-pyrazol-1-ylphenyl)-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile?
The IUPAC name of 3-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5-(4-pyrazol-1-ylphenyl)-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile (CID 59387085) is 3-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5-(4-pyrazol-1-ylphenyl)-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile.
What is the SMILES notation for 3-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5-(4-pyrazol-1-ylphenyl)-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile?
The canonical SMILES for 3-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5-(4-pyrazol-1-ylphenyl)-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile is CN1C(=O)C(c2ccc(-n3cccn3)cc2)[C@@](C)(c2cc(-c3cccc(C#N)c3)cs2)N=C1N.
What is the InChIKey of 3-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5-(4-pyrazol-1-ylphenyl)-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile?
The InChIKey is FVLXSAZBGCTJSJ-ANWICMFUSA-N. The full InChI is InChI=1S/C26H22N6OS/c1-26(22-14-20(16-34-22)19-6-3-5-17(13-19)15-27)23(24(33)31(2)25(28)30-26)18-7-9-21(10-8-18)32-12-4-11-29-32/h3-14,16,23H,1-2H3,(H2,28,30)/t23?,26-/m1/s1.
What are the key properties of 3-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5-(4-pyrazol-1-ylphenyl)-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile?
3-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5-(4-pyrazol-1-ylphenyl)-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile has a molecular weight of 466.57 g/mol, XLogP of 4.26, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5-(4-pyrazol-1-ylphenyl)-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile is sourced from PubChem (CID 59387085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).