5-[5-[(4S,5R)-2-amino-5-[4-(1,1-difluoroethyl)phenyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]pyridine-3-carbonitrile

C24H21F2N5OS — CID 59388905

IUPAC5-[5-[(4S,5R)-2-amino-5-[4-(1,1-difluoroethyl)phenyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]pyridine-3-carbonitrile
SMILESCN1C(=O)[C@H](c2ccc(C(C)(F)F)cc2)[C@@](C)(c2cc(-c3cncc(C#N)c3)cs2)N=C1N
InChIInChI=1S/C24H21F2N5OS/c1-23(19-9-17(13-33-19)16-8-14(10-27)11-29-12-16)20(21(32)31(3)22(28)30-23)15-4-6-18(7-5-15)24(2,25)26/h4-9,11-13,20H,1-3H3,(H2,28,30)/t20-,23+/m0/s1
InChIKeyOFCDFGMHWCLHRF-NZQKXSOJSA-N
MW465.53 g/mol
LogP4.58
Rot. Bonds4

About 5-[5-[(4S,5R)-2-amino-5-[4-(1,1-difluoroethyl)phenyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]pyridine-3-carbonitrile

5-[5-[(4S,5R)-2-amino-5-[4-(1,1-difluoroethyl)phenyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]pyridine-3-carbonitrile (PubChem CID 59388905) has the molecular formula C24H21F2N5OS and a molecular weight of 465.53 g/mol. Its IUPAC name is 5-[5-[(4S,5R)-2-amino-5-[4-(1,1-difluoroethyl)phenyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name5-[5-[(4S,5R)-2-amino-5-[4-(1,1-difluoroethyl)phenyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]pyridine-3-carbonitrile
PubChem CID59388905
Molecular FormulaC24H21F2N5OS
Molecular Weight465.53 g/mol
Exact Mass465.14
IUPAC Name5-[5-[(4S,5R)-2-amino-5-[4-(1,1-difluoroethyl)phenyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]pyridine-3-carbonitrile
SMILESCN1C(=O)[C@H](c2ccc(C(C)(F)F)cc2)[C@@](C)(c2cc(-c3cncc(C#N)c3)cs2)N=C1N
InChIInChI=1S/C24H21F2N5OS/c1-23(19-9-17(13-33-19)16-8-14(10-27)11-29-12-16)20(21(32)31(3)22(28)30-23)15-4-6-18(7-5-15)24(2,25)26/h4-9,11-13,20H,1-3H3,(H2,28,30)/t20-,23+/m0/s1
InChIKeyOFCDFGMHWCLHRF-NZQKXSOJSA-N
XLogP4.58
TPSA95.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.53
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 5-[5-[(4S,5R)-2-amino-5-[4-(1,1-difluoroethyl)phenyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]pyridine-3-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[5-[(4S,5R)-2-amino-5-[4-(1,1-difluoroethyl)phenyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]pyridine-3-carbonitrile?
The IUPAC name of 5-[5-[(4S,5R)-2-amino-5-[4-(1,1-difluoroethyl)phenyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]pyridine-3-carbonitrile (CID 59388905) is 5-[5-[(4S,5R)-2-amino-5-[4-(1,1-difluoroethyl)phenyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]pyridine-3-carbonitrile.
What is the SMILES notation for 5-[5-[(4S,5R)-2-amino-5-[4-(1,1-difluoroethyl)phenyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]pyridine-3-carbonitrile?
The canonical SMILES for 5-[5-[(4S,5R)-2-amino-5-[4-(1,1-difluoroethyl)phenyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]pyridine-3-carbonitrile is CN1C(=O)[C@H](c2ccc(C(C)(F)F)cc2)[C@@](C)(c2cc(-c3cncc(C#N)c3)cs2)N=C1N.
What is the InChIKey of 5-[5-[(4S,5R)-2-amino-5-[4-(1,1-difluoroethyl)phenyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]pyridine-3-carbonitrile?
The InChIKey is OFCDFGMHWCLHRF-NZQKXSOJSA-N. The full InChI is InChI=1S/C24H21F2N5OS/c1-23(19-9-17(13-33-19)16-8-14(10-27)11-29-12-16)20(21(32)31(3)22(28)30-23)15-4-6-18(7-5-15)24(2,25)26/h4-9,11-13,20H,1-3H3,(H2,28,30)/t20-,23+/m0/s1.
What are the key properties of 5-[5-[(4S,5R)-2-amino-5-[4-(1,1-difluoroethyl)phenyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]pyridine-3-carbonitrile?
5-[5-[(4S,5R)-2-amino-5-[4-(1,1-difluoroethyl)phenyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]pyridine-3-carbonitrile has a molecular weight of 465.53 g/mol, XLogP of 4.58, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-[(4S,5R)-2-amino-5-[4-(1,1-difluoroethyl)phenyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]pyridine-3-carbonitrile is sourced from PubChem (CID 59388905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).