2-[4-[(4S,5R)-2-amino-4-[4-(5-fluoro-3-pyridinyl)thiophen-2-yl]-1,4-dimethyl-6-oxo-5H-pyrimidin-5-yl]phenyl]-2-methylpropanenitrile

C25H24FN5OS — CID 59387029

IUPAC2-[4-[(4S,5R)-2-amino-4-[4-(5-fluoro-3-pyridinyl)thiophen-2-yl]-1,4-dimethyl-6-oxo-5H-pyrimidin-5-yl]phenyl]-2-methylpropanenitrile
SMILESCN1C(=O)[C@H](c2ccc(C(C)(C)C#N)cc2)[C@@](C)(c2cc(-c3cncc(F)c3)cs2)N=C1N
InChIInChI=1S/C25H24FN5OS/c1-24(2,14-27)18-7-5-15(6-8-18)21-22(32)31(4)23(28)30-25(21,3)20-10-17(13-33-20)16-9-19(26)12-29-11-16/h5-13,21H,1-4H3,(H2,28,30)/t21-,25+/m0/s1
InChIKeyGHUZTCCYBOXUOZ-SQJMNOBHSA-N
MW461.57 g/mol
LogP4.54
Rot. Bonds4

About 2-[4-[(4S,5R)-2-amino-4-[4-(5-fluoro-3-pyridinyl)thiophen-2-yl]-1,4-dimethyl-6-oxo-5H-pyrimidin-5-yl]phenyl]-2-methylpropanenitrile

2-[4-[(4S,5R)-2-amino-4-[4-(5-fluoro-3-pyridinyl)thiophen-2-yl]-1,4-dimethyl-6-oxo-5H-pyrimidin-5-yl]phenyl]-2-methylpropanenitrile (PubChem CID 59387029) has the molecular formula C25H24FN5OS and a molecular weight of 461.57 g/mol. Its IUPAC name is 2-[4-[(4S,5R)-2-amino-4-[4-(5-fluoro-3-pyridinyl)thiophen-2-yl]-1,4-dimethyl-6-oxo-5H-pyrimidin-5-yl]phenyl]-2-methylpropanenitrile.

Molecular Properties

Compound Name2-[4-[(4S,5R)-2-amino-4-[4-(5-fluoro-3-pyridinyl)thiophen-2-yl]-1,4-dimethyl-6-oxo-5H-pyrimidin-5-yl]phenyl]-2-methylpropanenitrile
PubChem CID59387029
Molecular FormulaC25H24FN5OS
Molecular Weight461.57 g/mol
Exact Mass461.17
IUPAC Name2-[4-[(4S,5R)-2-amino-4-[4-(5-fluoro-3-pyridinyl)thiophen-2-yl]-1,4-dimethyl-6-oxo-5H-pyrimidin-5-yl]phenyl]-2-methylpropanenitrile
SMILESCN1C(=O)[C@H](c2ccc(C(C)(C)C#N)cc2)[C@@](C)(c2cc(-c3cncc(F)c3)cs2)N=C1N
InChIInChI=1S/C25H24FN5OS/c1-24(2,14-27)18-7-5-15(6-8-18)21-22(32)31(4)23(28)30-25(21,3)20-10-17(13-33-20)16-9-19(26)12-29-11-16/h5-13,21H,1-4H3,(H2,28,30)/t21-,25+/m0/s1
InChIKeyGHUZTCCYBOXUOZ-SQJMNOBHSA-N
XLogP4.54
TPSA95.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.57
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(4S,5R)-2-amino-4-[4-(5-fluoro-3-pyridinyl)thiophen-2-yl]-1,4-dimethyl-6-oxo-5H-pyrimidin-5-yl]phenyl]-2-methylpropanenitrile?
The IUPAC name of 2-[4-[(4S,5R)-2-amino-4-[4-(5-fluoro-3-pyridinyl)thiophen-2-yl]-1,4-dimethyl-6-oxo-5H-pyrimidin-5-yl]phenyl]-2-methylpropanenitrile (CID 59387029) is 2-[4-[(4S,5R)-2-amino-4-[4-(5-fluoro-3-pyridinyl)thiophen-2-yl]-1,4-dimethyl-6-oxo-5H-pyrimidin-5-yl]phenyl]-2-methylpropanenitrile.
What is the SMILES notation for 2-[4-[(4S,5R)-2-amino-4-[4-(5-fluoro-3-pyridinyl)thiophen-2-yl]-1,4-dimethyl-6-oxo-5H-pyrimidin-5-yl]phenyl]-2-methylpropanenitrile?
The canonical SMILES for 2-[4-[(4S,5R)-2-amino-4-[4-(5-fluoro-3-pyridinyl)thiophen-2-yl]-1,4-dimethyl-6-oxo-5H-pyrimidin-5-yl]phenyl]-2-methylpropanenitrile is CN1C(=O)[C@H](c2ccc(C(C)(C)C#N)cc2)[C@@](C)(c2cc(-c3cncc(F)c3)cs2)N=C1N.
What is the InChIKey of 2-[4-[(4S,5R)-2-amino-4-[4-(5-fluoro-3-pyridinyl)thiophen-2-yl]-1,4-dimethyl-6-oxo-5H-pyrimidin-5-yl]phenyl]-2-methylpropanenitrile?
The InChIKey is GHUZTCCYBOXUOZ-SQJMNOBHSA-N. The full InChI is InChI=1S/C25H24FN5OS/c1-24(2,14-27)18-7-5-15(6-8-18)21-22(32)31(4)23(28)30-25(21,3)20-10-17(13-33-20)16-9-19(26)12-29-11-16/h5-13,21H,1-4H3,(H2,28,30)/t21-,25+/m0/s1.
What are the key properties of 2-[4-[(4S,5R)-2-amino-4-[4-(5-fluoro-3-pyridinyl)thiophen-2-yl]-1,4-dimethyl-6-oxo-5H-pyrimidin-5-yl]phenyl]-2-methylpropanenitrile?
2-[4-[(4S,5R)-2-amino-4-[4-(5-fluoro-3-pyridinyl)thiophen-2-yl]-1,4-dimethyl-6-oxo-5H-pyrimidin-5-yl]phenyl]-2-methylpropanenitrile has a molecular weight of 461.57 g/mol, XLogP of 4.54, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(4S,5R)-2-amino-4-[4-(5-fluoro-3-pyridinyl)thiophen-2-yl]-1,4-dimethyl-6-oxo-5H-pyrimidin-5-yl]phenyl]-2-methylpropanenitrile is sourced from PubChem (CID 59387029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).