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

C28H25N5OS — CID 59387760

IUPAC3-[5-[(4S,5R)-2-amino-5-[4-(1-cyanocyclobutyl)phenyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile
SMILESCN1C(=O)[C@H](c2ccc(C3(C#N)CCC3)cc2)[C@@](C)(c2cc(-c3cccc(C#N)c3)cs2)N=C1N
InChIInChI=1S/C28H25N5OS/c1-27(23-14-21(16-35-23)20-6-3-5-18(13-20)15-29)24(25(34)33(2)26(31)32-27)19-7-9-22(10-8-19)28(17-30)11-4-12-28/h3,5-10,13-14,16,24H,4,11-12H2,1-2H3,(H2,31,32)/t24-,27+/m0/s1
InChIKeyLYXAXKIFOIQOTR-RPLLCQBOSA-N
MW479.61 g/mol
LogP5.02
Rot. Bonds4

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

3-[5-[(4S,5R)-2-amino-5-[4-(1-cyanocyclobutyl)phenyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile (PubChem CID 59387760) has the molecular formula C28H25N5OS and a molecular weight of 479.61 g/mol. Its IUPAC name is 3-[5-[(4S,5R)-2-amino-5-[4-(1-cyanocyclobutyl)phenyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile.

Molecular Properties

Compound Name3-[5-[(4S,5R)-2-amino-5-[4-(1-cyanocyclobutyl)phenyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile
PubChem CID59387760
Molecular FormulaC28H25N5OS
Molecular Weight479.61 g/mol
Exact Mass479.18
IUPAC Name3-[5-[(4S,5R)-2-amino-5-[4-(1-cyanocyclobutyl)phenyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile
SMILESCN1C(=O)[C@H](c2ccc(C3(C#N)CCC3)cc2)[C@@](C)(c2cc(-c3cccc(C#N)c3)cs2)N=C1N
InChIInChI=1S/C28H25N5OS/c1-27(23-14-21(16-35-23)20-6-3-5-18(13-20)15-29)24(25(34)33(2)26(31)32-27)19-7-9-22(10-8-19)28(17-30)11-4-12-28/h3,5-10,13-14,16,24H,4,11-12H2,1-2H3,(H2,31,32)/t24-,27+/m0/s1
InChIKeyLYXAXKIFOIQOTR-RPLLCQBOSA-N
XLogP5.02
TPSA106.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.61
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of 3-[5-[(4S,5R)-2-amino-5-[4-(1-cyanocyclobutyl)phenyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile?
The IUPAC name of 3-[5-[(4S,5R)-2-amino-5-[4-(1-cyanocyclobutyl)phenyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile (CID 59387760) is 3-[5-[(4S,5R)-2-amino-5-[4-(1-cyanocyclobutyl)phenyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile.
What is the SMILES notation for 3-[5-[(4S,5R)-2-amino-5-[4-(1-cyanocyclobutyl)phenyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile?
The canonical SMILES for 3-[5-[(4S,5R)-2-amino-5-[4-(1-cyanocyclobutyl)phenyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile is CN1C(=O)[C@H](c2ccc(C3(C#N)CCC3)cc2)[C@@](C)(c2cc(-c3cccc(C#N)c3)cs2)N=C1N.
What is the InChIKey of 3-[5-[(4S,5R)-2-amino-5-[4-(1-cyanocyclobutyl)phenyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile?
The InChIKey is LYXAXKIFOIQOTR-RPLLCQBOSA-N. The full InChI is InChI=1S/C28H25N5OS/c1-27(23-14-21(16-35-23)20-6-3-5-18(13-20)15-29)24(25(34)33(2)26(31)32-27)19-7-9-22(10-8-19)28(17-30)11-4-12-28/h3,5-10,13-14,16,24H,4,11-12H2,1-2H3,(H2,31,32)/t24-,27+/m0/s1.
What are the key properties of 3-[5-[(4S,5R)-2-amino-5-[4-(1-cyanocyclobutyl)phenyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile?
3-[5-[(4S,5R)-2-amino-5-[4-(1-cyanocyclobutyl)phenyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile has a molecular weight of 479.61 g/mol, XLogP of 5.02, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[(4S,5R)-2-amino-5-[4-(1-cyanocyclobutyl)phenyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile is sourced from PubChem (CID 59387760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).