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

C20H17FN6OS — CID 59387142

IUPAC5-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5-pyrazol-1-yl-5H-pyrimidin-4-yl]thiophen-3-yl]-2-fluorobenzonitrile
SMILESCN1C(=O)C(n2cccn2)[C@@](C)(c2cc(-c3ccc(F)c(C#N)c3)cs2)N=C1N
InChIInChI=1S/C20H17FN6OS/c1-20(17(27-7-3-6-24-27)18(28)26(2)19(23)25-20)16-9-14(11-29-16)12-4-5-15(21)13(8-12)10-22/h3-9,11,17H,1-2H3,(H2,23,25)/t17?,20-/m1/s1
InChIKeyXUMPYHDRJUJDLC-UUSAFJCLSA-N
MW408.46 g/mol
LogP2.87
Rot. Bonds3

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

5-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5-pyrazol-1-yl-5H-pyrimidin-4-yl]thiophen-3-yl]-2-fluorobenzonitrile (PubChem CID 59387142) has the molecular formula C20H17FN6OS and a molecular weight of 408.46 g/mol. Its IUPAC name is 5-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5-pyrazol-1-yl-5H-pyrimidin-4-yl]thiophen-3-yl]-2-fluorobenzonitrile.

Molecular Properties

Compound Name5-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5-pyrazol-1-yl-5H-pyrimidin-4-yl]thiophen-3-yl]-2-fluorobenzonitrile
PubChem CID59387142
Molecular FormulaC20H17FN6OS
Molecular Weight408.46 g/mol
Exact Mass408.12
IUPAC Name5-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5-pyrazol-1-yl-5H-pyrimidin-4-yl]thiophen-3-yl]-2-fluorobenzonitrile
SMILESCN1C(=O)C(n2cccn2)[C@@](C)(c2cc(-c3ccc(F)c(C#N)c3)cs2)N=C1N
InChIInChI=1S/C20H17FN6OS/c1-20(17(27-7-3-6-24-27)18(28)26(2)19(23)25-20)16-9-14(11-29-16)12-4-5-15(21)13(8-12)10-22/h3-9,11,17H,1-2H3,(H2,23,25)/t17?,20-/m1/s1
InChIKeyXUMPYHDRJUJDLC-UUSAFJCLSA-N
XLogP2.87
TPSA100.30 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.46
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5-pyrazol-1-yl-5H-pyrimidin-4-yl]thiophen-3-yl]-2-fluorobenzonitrile?
The IUPAC name of 5-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5-pyrazol-1-yl-5H-pyrimidin-4-yl]thiophen-3-yl]-2-fluorobenzonitrile (CID 59387142) is 5-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5-pyrazol-1-yl-5H-pyrimidin-4-yl]thiophen-3-yl]-2-fluorobenzonitrile.
What is the SMILES notation for 5-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5-pyrazol-1-yl-5H-pyrimidin-4-yl]thiophen-3-yl]-2-fluorobenzonitrile?
The canonical SMILES for 5-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5-pyrazol-1-yl-5H-pyrimidin-4-yl]thiophen-3-yl]-2-fluorobenzonitrile is CN1C(=O)C(n2cccn2)[C@@](C)(c2cc(-c3ccc(F)c(C#N)c3)cs2)N=C1N.
What is the InChIKey of 5-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5-pyrazol-1-yl-5H-pyrimidin-4-yl]thiophen-3-yl]-2-fluorobenzonitrile?
The InChIKey is XUMPYHDRJUJDLC-UUSAFJCLSA-N. The full InChI is InChI=1S/C20H17FN6OS/c1-20(17(27-7-3-6-24-27)18(28)26(2)19(23)25-20)16-9-14(11-29-16)12-4-5-15(21)13(8-12)10-22/h3-9,11,17H,1-2H3,(H2,23,25)/t17?,20-/m1/s1.
What are the key properties of 5-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5-pyrazol-1-yl-5H-pyrimidin-4-yl]thiophen-3-yl]-2-fluorobenzonitrile?
5-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5-pyrazol-1-yl-5H-pyrimidin-4-yl]thiophen-3-yl]-2-fluorobenzonitrile has a molecular weight of 408.46 g/mol, XLogP of 2.87, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5-pyrazol-1-yl-5H-pyrimidin-4-yl]thiophen-3-yl]-2-fluorobenzonitrile is sourced from PubChem (CID 59387142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).