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

C23H18N6OS — CID 59387154

IUPAC5-[(4S,5R)-2-amino-4-[4-(3-cyanophenyl)thiophen-2-yl]-1,4-dimethyl-6-oxo-5H-pyrimidin-5-yl]pyridine-2-carbonitrile
SMILESCN1C(=O)[C@H](c2ccc(C#N)nc2)[C@@](C)(c2cc(-c3cccc(C#N)c3)cs2)N=C1N
InChIInChI=1S/C23H18N6OS/c1-23(19-9-17(13-31-19)15-5-3-4-14(8-15)10-24)20(21(30)29(2)22(26)28-23)16-6-7-18(11-25)27-12-16/h3-9,12-13,20H,1-2H3,(H2,26,28)/t20-,23+/m0/s1
InChIKeyLEGBBUCOPWNVDN-NZQKXSOJSA-N
MW426.51 g/mol
LogP3.34
Rot. Bonds3

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

5-[(4S,5R)-2-amino-4-[4-(3-cyanophenyl)thiophen-2-yl]-1,4-dimethyl-6-oxo-5H-pyrimidin-5-yl]pyridine-2-carbonitrile (PubChem CID 59387154) has the molecular formula C23H18N6OS and a molecular weight of 426.51 g/mol. Its IUPAC name is 5-[(4S,5R)-2-amino-4-[4-(3-cyanophenyl)thiophen-2-yl]-1,4-dimethyl-6-oxo-5H-pyrimidin-5-yl]pyridine-2-carbonitrile.

Molecular Properties

Compound Name5-[(4S,5R)-2-amino-4-[4-(3-cyanophenyl)thiophen-2-yl]-1,4-dimethyl-6-oxo-5H-pyrimidin-5-yl]pyridine-2-carbonitrile
PubChem CID59387154
Molecular FormulaC23H18N6OS
Molecular Weight426.51 g/mol
Exact Mass426.13
IUPAC Name5-[(4S,5R)-2-amino-4-[4-(3-cyanophenyl)thiophen-2-yl]-1,4-dimethyl-6-oxo-5H-pyrimidin-5-yl]pyridine-2-carbonitrile
SMILESCN1C(=O)[C@H](c2ccc(C#N)nc2)[C@@](C)(c2cc(-c3cccc(C#N)c3)cs2)N=C1N
InChIInChI=1S/C23H18N6OS/c1-23(19-9-17(13-31-19)15-5-3-4-14(8-15)10-24)20(21(30)29(2)22(26)28-23)16-6-7-18(11-25)27-12-16/h3-9,12-13,20H,1-2H3,(H2,26,28)/t20-,23+/m0/s1
InChIKeyLEGBBUCOPWNVDN-NZQKXSOJSA-N
XLogP3.34
TPSA119.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.51
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-[(4S,5R)-2-amino-4-[4-(3-cyanophenyl)thiophen-2-yl]-1,4-dimethyl-6-oxo-5H-pyrimidin-5-yl]pyridine-2-carbonitrile?
The IUPAC name of 5-[(4S,5R)-2-amino-4-[4-(3-cyanophenyl)thiophen-2-yl]-1,4-dimethyl-6-oxo-5H-pyrimidin-5-yl]pyridine-2-carbonitrile (CID 59387154) is 5-[(4S,5R)-2-amino-4-[4-(3-cyanophenyl)thiophen-2-yl]-1,4-dimethyl-6-oxo-5H-pyrimidin-5-yl]pyridine-2-carbonitrile.
What is the SMILES notation for 5-[(4S,5R)-2-amino-4-[4-(3-cyanophenyl)thiophen-2-yl]-1,4-dimethyl-6-oxo-5H-pyrimidin-5-yl]pyridine-2-carbonitrile?
The canonical SMILES for 5-[(4S,5R)-2-amino-4-[4-(3-cyanophenyl)thiophen-2-yl]-1,4-dimethyl-6-oxo-5H-pyrimidin-5-yl]pyridine-2-carbonitrile is CN1C(=O)[C@H](c2ccc(C#N)nc2)[C@@](C)(c2cc(-c3cccc(C#N)c3)cs2)N=C1N.
What is the InChIKey of 5-[(4S,5R)-2-amino-4-[4-(3-cyanophenyl)thiophen-2-yl]-1,4-dimethyl-6-oxo-5H-pyrimidin-5-yl]pyridine-2-carbonitrile?
The InChIKey is LEGBBUCOPWNVDN-NZQKXSOJSA-N. The full InChI is InChI=1S/C23H18N6OS/c1-23(19-9-17(13-31-19)15-5-3-4-14(8-15)10-24)20(21(30)29(2)22(26)28-23)16-6-7-18(11-25)27-12-16/h3-9,12-13,20H,1-2H3,(H2,26,28)/t20-,23+/m0/s1.
What are the key properties of 5-[(4S,5R)-2-amino-4-[4-(3-cyanophenyl)thiophen-2-yl]-1,4-dimethyl-6-oxo-5H-pyrimidin-5-yl]pyridine-2-carbonitrile?
5-[(4S,5R)-2-amino-4-[4-(3-cyanophenyl)thiophen-2-yl]-1,4-dimethyl-6-oxo-5H-pyrimidin-5-yl]pyridine-2-carbonitrile has a molecular weight of 426.51 g/mol, XLogP of 3.34, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4S,5R)-2-amino-4-[4-(3-cyanophenyl)thiophen-2-yl]-1,4-dimethyl-6-oxo-5H-pyrimidin-5-yl]pyridine-2-carbonitrile is sourced from PubChem (CID 59387154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).