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

C26H25N5OS — CID 59387655

IUPAC5-[5-[(4S)-2-amino-5-(4-cyclobutylphenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]pyridine-3-carbonitrile
SMILESCN1C(=O)C(c2ccc(C3CCC3)cc2)[C@@](C)(c2cc(-c3cncc(C#N)c3)cs2)N=C1N
InChIInChI=1S/C26H25N5OS/c1-26(22-11-21(15-33-22)20-10-16(12-27)13-29-14-20)23(24(32)31(2)25(28)30-26)19-8-6-18(7-9-19)17-4-3-5-17/h6-11,13-15,17,23H,3-5H2,1-2H3,(H2,28,30)/t23?,26-/m1/s1
InChIKeyCIAYVTUUMDBPFA-ANWICMFUSA-N
MW455.59 g/mol
LogP4.73
Rot. Bonds4

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

5-[5-[(4S)-2-amino-5-(4-cyclobutylphenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]pyridine-3-carbonitrile (PubChem CID 59387655) has the molecular formula C26H25N5OS and a molecular weight of 455.59 g/mol. Its IUPAC name is 5-[5-[(4S)-2-amino-5-(4-cyclobutylphenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name5-[5-[(4S)-2-amino-5-(4-cyclobutylphenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]pyridine-3-carbonitrile
PubChem CID59387655
Molecular FormulaC26H25N5OS
Molecular Weight455.59 g/mol
Exact Mass455.18
IUPAC Name5-[5-[(4S)-2-amino-5-(4-cyclobutylphenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]pyridine-3-carbonitrile
SMILESCN1C(=O)C(c2ccc(C3CCC3)cc2)[C@@](C)(c2cc(-c3cncc(C#N)c3)cs2)N=C1N
InChIInChI=1S/C26H25N5OS/c1-26(22-11-21(15-33-22)20-10-16(12-27)13-29-14-20)23(24(32)31(2)25(28)30-26)19-8-6-18(7-9-19)17-4-3-5-17/h6-11,13-15,17,23H,3-5H2,1-2H3,(H2,28,30)/t23?,26-/m1/s1
InChIKeyCIAYVTUUMDBPFA-ANWICMFUSA-N
XLogP4.73
TPSA95.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.59
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[5-[(4S)-2-amino-5-(4-cyclobutylphenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]pyridine-3-carbonitrile?
The IUPAC name of 5-[5-[(4S)-2-amino-5-(4-cyclobutylphenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]pyridine-3-carbonitrile (CID 59387655) is 5-[5-[(4S)-2-amino-5-(4-cyclobutylphenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]pyridine-3-carbonitrile.
What is the SMILES notation for 5-[5-[(4S)-2-amino-5-(4-cyclobutylphenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]pyridine-3-carbonitrile?
The canonical SMILES for 5-[5-[(4S)-2-amino-5-(4-cyclobutylphenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]pyridine-3-carbonitrile is CN1C(=O)C(c2ccc(C3CCC3)cc2)[C@@](C)(c2cc(-c3cncc(C#N)c3)cs2)N=C1N.
What is the InChIKey of 5-[5-[(4S)-2-amino-5-(4-cyclobutylphenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]pyridine-3-carbonitrile?
The InChIKey is CIAYVTUUMDBPFA-ANWICMFUSA-N. The full InChI is InChI=1S/C26H25N5OS/c1-26(22-11-21(15-33-22)20-10-16(12-27)13-29-14-20)23(24(32)31(2)25(28)30-26)19-8-6-18(7-9-19)17-4-3-5-17/h6-11,13-15,17,23H,3-5H2,1-2H3,(H2,28,30)/t23?,26-/m1/s1.
What are the key properties of 5-[5-[(4S)-2-amino-5-(4-cyclobutylphenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]pyridine-3-carbonitrile?
5-[5-[(4S)-2-amino-5-(4-cyclobutylphenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]pyridine-3-carbonitrile has a molecular weight of 455.59 g/mol, XLogP of 4.73, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-[(4S)-2-amino-5-(4-cyclobutylphenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]pyridine-3-carbonitrile is sourced from PubChem (CID 59387655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).