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

C26H25N5OS — CID 70302037

IUPAC3-[5-[(4S,5S)-2-amino-1,4-dimethyl-6-oxo-5-(1-phenylazetidin-3-yl)-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile
SMILESCN1C(=O)[C@@H](C2CN(c3ccccc3)C2)[C@@](C)(c2cc(-c3cccc(C#N)c3)cs2)N=C1N
InChIInChI=1S/C26H25N5OS/c1-26(22-12-19(16-33-22)18-8-6-7-17(11-18)13-27)23(24(32)30(2)25(28)29-26)20-14-31(15-20)21-9-4-3-5-10-21/h3-12,16,20,23H,14-15H2,1-2H3,(H2,28,29)/t23-,26-/m1/s1
InChIKeyAVVIWPUICBPJTE-ZEQKJWHPSA-N
MW455.59 g/mol
LogP4.04
Rot. Bonds4

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

3-[5-[(4S,5S)-2-amino-1,4-dimethyl-6-oxo-5-(1-phenylazetidin-3-yl)-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile (PubChem CID 70302037) has the molecular formula C26H25N5OS and a molecular weight of 455.59 g/mol. Its IUPAC name is 3-[5-[(4S,5S)-2-amino-1,4-dimethyl-6-oxo-5-(1-phenylazetidin-3-yl)-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile.

Molecular Properties

Compound Name3-[5-[(4S,5S)-2-amino-1,4-dimethyl-6-oxo-5-(1-phenylazetidin-3-yl)-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile
PubChem CID70302037
Molecular FormulaC26H25N5OS
Molecular Weight455.59 g/mol
Exact Mass455.18
IUPAC Name3-[5-[(4S,5S)-2-amino-1,4-dimethyl-6-oxo-5-(1-phenylazetidin-3-yl)-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile
SMILESCN1C(=O)[C@@H](C2CN(c3ccccc3)C2)[C@@](C)(c2cc(-c3cccc(C#N)c3)cs2)N=C1N
InChIInChI=1S/C26H25N5OS/c1-26(22-12-19(16-33-22)18-8-6-7-17(11-18)13-27)23(24(32)30(2)25(28)29-26)20-14-31(15-20)21-9-4-3-5-10-21/h3-12,16,20,23H,14-15H2,1-2H3,(H2,28,29)/t23-,26-/m1/s1
InChIKeyAVVIWPUICBPJTE-ZEQKJWHPSA-N
XLogP4.04
TPSA85.72 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 ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-[5-[(4S,5R)-2-amino-5-[1-(4-fluorophenyl)piperidin-4-yl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile
CID 70131112
3-[5-[(4S)-2-amino-1,4-dimethyl-5-[1-(3-methylphenyl)piperidin-4-yl]-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile
CID 59387459
3-[5-[(4S)-2-amino-1,4-dimethyl-5-[1-(2-methylphenyl)piperidin-4-yl]-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile
CID 89115787
3-[5-[(4S,5S)-2-amino-5-[1-(2-fluorophenyl)piperidin-4-yl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile
CID 89005007
3-[5-[(4S,5R)-2-amino-1,4,5-trimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile
CID 11652986
3-[5-[(4S,5S)-2-amino-5-[1-(cyclopropanecarbonyl)piperidin-4-yl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile
CID 89005487
3-[5-[(4S,5R)-2-amino-1,4-dimethyl-6-oxo-5-propyl-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile
CID 59388614
3-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5-(4-pyrazol-1-ylphenyl)-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile
CID 59387085
3-[5-[(4S,5R)-2-amino-1,4-dimethyl-6-oxo-5-[4-(trifluoromethyl)phenyl]-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile
CID 70127339
3-[5-[(4S,5S)-2-amino-5-(3-methoxyphenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile
CID 89005404
3-[5-[(5R)-2-amino-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile
CID 145460509
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

Frequently Asked Questions

What is the IUPAC name of 3-[5-[(4S,5S)-2-amino-1,4-dimethyl-6-oxo-5-(1-phenylazetidin-3-yl)-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile?
The IUPAC name of 3-[5-[(4S,5S)-2-amino-1,4-dimethyl-6-oxo-5-(1-phenylazetidin-3-yl)-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile (CID 70302037) is 3-[5-[(4S,5S)-2-amino-1,4-dimethyl-6-oxo-5-(1-phenylazetidin-3-yl)-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile.
What is the SMILES notation for 3-[5-[(4S,5S)-2-amino-1,4-dimethyl-6-oxo-5-(1-phenylazetidin-3-yl)-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile?
The canonical SMILES for 3-[5-[(4S,5S)-2-amino-1,4-dimethyl-6-oxo-5-(1-phenylazetidin-3-yl)-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile is CN1C(=O)[C@@H](C2CN(c3ccccc3)C2)[C@@](C)(c2cc(-c3cccc(C#N)c3)cs2)N=C1N.
What is the InChIKey of 3-[5-[(4S,5S)-2-amino-1,4-dimethyl-6-oxo-5-(1-phenylazetidin-3-yl)-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile?
The InChIKey is AVVIWPUICBPJTE-ZEQKJWHPSA-N. The full InChI is InChI=1S/C26H25N5OS/c1-26(22-12-19(16-33-22)18-8-6-7-17(11-18)13-27)23(24(32)30(2)25(28)29-26)20-14-31(15-20)21-9-4-3-5-10-21/h3-12,16,20,23H,14-15H2,1-2H3,(H2,28,29)/t23-,26-/m1/s1.
What are the key properties of 3-[5-[(4S,5S)-2-amino-1,4-dimethyl-6-oxo-5-(1-phenylazetidin-3-yl)-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile?
3-[5-[(4S,5S)-2-amino-1,4-dimethyl-6-oxo-5-(1-phenylazetidin-3-yl)-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile has a molecular weight of 455.59 g/mol, XLogP of 4.04, 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-1,4-dimethyl-6-oxo-5-(1-phenylazetidin-3-yl)-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile is sourced from PubChem (CID 70302037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).