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

C27H25N5OS — CID 89004968

IUPAC3-[5-[(4S,5S)-2-amino-5-[4-(2-cyanopropan-2-yl)phenyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile
SMILESCN1C(=O)[C@@H](c2ccc(C(C)(C)C#N)cc2)[C@@](C)(c2cc(-c3cccc(C#N)c3)cs2)N=C1N
InChIInChI=1S/C27H25N5OS/c1-26(2,16-29)21-10-8-18(9-11-21)23-24(33)32(4)25(30)31-27(23,3)22-13-20(15-34-22)19-7-5-6-17(12-19)14-28/h5-13,15,23H,1-4H3,(H2,30,31)/t23-,27-/m1/s1
InChIKeyHGZGCFWBFDSVOU-YIXXDRMTSA-N
MW467.60 g/mol
LogP4.87
Rot. Bonds4

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

3-[5-[(4S,5S)-2-amino-5-[4-(2-cyanopropan-2-yl)phenyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile (PubChem CID 89004968) has the molecular formula C27H25N5OS and a molecular weight of 467.60 g/mol. Its IUPAC name is 3-[5-[(4S,5S)-2-amino-5-[4-(2-cyanopropan-2-yl)phenyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile.

Molecular Properties

Compound Name3-[5-[(4S,5S)-2-amino-5-[4-(2-cyanopropan-2-yl)phenyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile
PubChem CID89004968
Molecular FormulaC27H25N5OS
Molecular Weight467.60 g/mol
Exact Mass467.18
IUPAC Name3-[5-[(4S,5S)-2-amino-5-[4-(2-cyanopropan-2-yl)phenyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile
SMILESCN1C(=O)[C@@H](c2ccc(C(C)(C)C#N)cc2)[C@@](C)(c2cc(-c3cccc(C#N)c3)cs2)N=C1N
InChIInChI=1S/C27H25N5OS/c1-26(2,16-29)21-10-8-18(9-11-21)23-24(33)32(4)25(30)31-27(23,3)22-13-20(15-34-22)19-7-5-6-17(12-19)14-28/h5-13,15,23H,1-4H3,(H2,30,31)/t23-,27-/m1/s1
InChIKeyHGZGCFWBFDSVOU-YIXXDRMTSA-N
XLogP4.87
TPSA106.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.60
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[5-[(4S,5S)-2-amino-5-[4-(2-cyanopropan-2-yl)phenyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile?
The IUPAC name of 3-[5-[(4S,5S)-2-amino-5-[4-(2-cyanopropan-2-yl)phenyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile (CID 89004968) is 3-[5-[(4S,5S)-2-amino-5-[4-(2-cyanopropan-2-yl)phenyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile.
What is the SMILES notation for 3-[5-[(4S,5S)-2-amino-5-[4-(2-cyanopropan-2-yl)phenyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile?
The canonical SMILES for 3-[5-[(4S,5S)-2-amino-5-[4-(2-cyanopropan-2-yl)phenyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile is CN1C(=O)[C@@H](c2ccc(C(C)(C)C#N)cc2)[C@@](C)(c2cc(-c3cccc(C#N)c3)cs2)N=C1N.
What is the InChIKey of 3-[5-[(4S,5S)-2-amino-5-[4-(2-cyanopropan-2-yl)phenyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile?
The InChIKey is HGZGCFWBFDSVOU-YIXXDRMTSA-N. The full InChI is InChI=1S/C27H25N5OS/c1-26(2,16-29)21-10-8-18(9-11-21)23-24(33)32(4)25(30)31-27(23,3)22-13-20(15-34-22)19-7-5-6-17(12-19)14-28/h5-13,15,23H,1-4H3,(H2,30,31)/t23-,27-/m1/s1.
What are the key properties of 3-[5-[(4S,5S)-2-amino-5-[4-(2-cyanopropan-2-yl)phenyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile?
3-[5-[(4S,5S)-2-amino-5-[4-(2-cyanopropan-2-yl)phenyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile has a molecular weight of 467.60 g/mol, XLogP of 4.87, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[(4S,5S)-2-amino-5-[4-(2-cyanopropan-2-yl)phenyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile is sourced from PubChem (CID 89004968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).