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

C23H18F3N5OS — CID 123366467

IUPAC3-[5-[(4S,5S)-2-amino-1,4-dimethyl-6-oxo-5-[5-(trifluoromethyl)-2-pyridinyl]-5H-pyrimidin-4-yl]thiophen-2-yl]benzonitrile
SMILESCN1C(=O)[C@H](c2ccc(C(F)(F)F)cn2)[C@@](C)(c2ccc(-c3cccc(C#N)c3)s2)N=C1N
InChIInChI=1S/C23H18F3N5OS/c1-22(18-9-8-17(33-18)14-5-3-4-13(10-14)11-27)19(20(32)31(2)21(28)30-22)16-7-6-15(12-29-16)23(24,25)26/h3-10,12,19H,1-2H3,(H2,28,30)/t19-,22+/m0/s1
InChIKeyKMPWTCBXJHFIFE-SIKLNZKXSA-N
MW469.49 g/mol
LogP4.49
Rot. Bonds3

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

3-[5-[(4S,5S)-2-amino-1,4-dimethyl-6-oxo-5-[5-(trifluoromethyl)-2-pyridinyl]-5H-pyrimidin-4-yl]thiophen-2-yl]benzonitrile (PubChem CID 123366467) has the molecular formula C23H18F3N5OS and a molecular weight of 469.49 g/mol. Its IUPAC name is 3-[5-[(4S,5S)-2-amino-1,4-dimethyl-6-oxo-5-[5-(trifluoromethyl)-2-pyridinyl]-5H-pyrimidin-4-yl]thiophen-2-yl]benzonitrile.

Molecular Properties

Compound Name3-[5-[(4S,5S)-2-amino-1,4-dimethyl-6-oxo-5-[5-(trifluoromethyl)-2-pyridinyl]-5H-pyrimidin-4-yl]thiophen-2-yl]benzonitrile
PubChem CID123366467
Molecular FormulaC23H18F3N5OS
Molecular Weight469.49 g/mol
Exact Mass469.12
IUPAC Name3-[5-[(4S,5S)-2-amino-1,4-dimethyl-6-oxo-5-[5-(trifluoromethyl)-2-pyridinyl]-5H-pyrimidin-4-yl]thiophen-2-yl]benzonitrile
SMILESCN1C(=O)[C@H](c2ccc(C(F)(F)F)cn2)[C@@](C)(c2ccc(-c3cccc(C#N)c3)s2)N=C1N
InChIInChI=1S/C23H18F3N5OS/c1-22(18-9-8-17(33-18)14-5-3-4-13(10-14)11-27)19(20(32)31(2)21(28)30-22)16-7-6-15(12-29-16)23(24,25)26/h3-10,12,19H,1-2H3,(H2,28,30)/t19-,22+/m0/s1
InChIKeyKMPWTCBXJHFIFE-SIKLNZKXSA-N
XLogP4.49
TPSA95.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.49
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-{(2e,4ar,7ar)-7a-[4-(3-Cyanophenyl)thiophen-2-Yl]-2-Imino-3-Methyl-4-Oxooctahydro-6h-Pyrrolo[3,4-D]pyrimidin-6-Yl}pyridine-3-Carbonitrile
CID 66557875
3-[5-[(4aR,7aR)-2-amino-3-methyl-4-oxo-6-pyrimidin-2-yl-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophen-3-yl]benzonitrile
CID 71460877
3-[5-[(4aR,7aR)-2-amino-6-(4-ethyl-5-fluoropyrimidin-2-yl)-3-methyl-4-oxo-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophen-3-yl]benzonitrile
CID 145981185
3-[5-[(4aR,7aR)-2-amino-6-(5-fluoro-4-methylpyrimidin-2-yl)-3-methyl-4-oxo-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophen-3-yl]benzonitrile
CID 145987073
2-Amino-3-methyl-5-(3-pyridin-3-ylphenyl)-5-thiophen-3-ylimidazol-4-one
CID 15949919
2-amino-1-methyl-4-(pyridin-4-yl)-4-(3-(thiophen-3-yl)phenyl)-1H-imidazol-5(4H)-one
CID 15950518
2-Amino-5-(4-fluoro-3-pyridin-3-ylphenyl)-3-methyl-5-thiophen-3-ylimidazol-4-one
CID 56679000
2-Amino-5-[3-(2-fluoro-3-pyridinyl)phenyl]-3-methyl-5-thiophen-3-ylimidazol-4-one
CID 56661919
2-Amino-5-[4-fluoro-3-(2-fluoro-3-pyridinyl)phenyl]-3-methyl-5-thiophen-3-ylimidazol-4-one
CID 56672299
2-Amino-3-methyl-5-(3-pyrazin-2-ylphenyl)-5-thiophen-3-ylimidazol-4-one
CID 56675695
(6S)-2-Amino-3,6-dimethyl-6-{5-[5-(prop-1-yn-1-yl)pyridin-3-yl]thiophen-2-yl}-5,6-dihydropyrimidin-4(3H)-one
CID 71451161
3-[5-[(4aR,7aR)-2-amino-6-(5-fluoro-2-pyridinyl)-3-methyl-4-oxo-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophen-3-yl]benzonitrile
CID 71455427

Frequently Asked Questions

What is the IUPAC name of 3-[5-[(4S,5S)-2-amino-1,4-dimethyl-6-oxo-5-[5-(trifluoromethyl)-2-pyridinyl]-5H-pyrimidin-4-yl]thiophen-2-yl]benzonitrile?
The IUPAC name of 3-[5-[(4S,5S)-2-amino-1,4-dimethyl-6-oxo-5-[5-(trifluoromethyl)-2-pyridinyl]-5H-pyrimidin-4-yl]thiophen-2-yl]benzonitrile (CID 123366467) is 3-[5-[(4S,5S)-2-amino-1,4-dimethyl-6-oxo-5-[5-(trifluoromethyl)-2-pyridinyl]-5H-pyrimidin-4-yl]thiophen-2-yl]benzonitrile.
What is the SMILES notation for 3-[5-[(4S,5S)-2-amino-1,4-dimethyl-6-oxo-5-[5-(trifluoromethyl)-2-pyridinyl]-5H-pyrimidin-4-yl]thiophen-2-yl]benzonitrile?
The canonical SMILES for 3-[5-[(4S,5S)-2-amino-1,4-dimethyl-6-oxo-5-[5-(trifluoromethyl)-2-pyridinyl]-5H-pyrimidin-4-yl]thiophen-2-yl]benzonitrile is CN1C(=O)[C@H](c2ccc(C(F)(F)F)cn2)[C@@](C)(c2ccc(-c3cccc(C#N)c3)s2)N=C1N.
What is the InChIKey of 3-[5-[(4S,5S)-2-amino-1,4-dimethyl-6-oxo-5-[5-(trifluoromethyl)-2-pyridinyl]-5H-pyrimidin-4-yl]thiophen-2-yl]benzonitrile?
The InChIKey is KMPWTCBXJHFIFE-SIKLNZKXSA-N. The full InChI is InChI=1S/C23H18F3N5OS/c1-22(18-9-8-17(33-18)14-5-3-4-13(10-14)11-27)19(20(32)31(2)21(28)30-22)16-7-6-15(12-29-16)23(24,25)26/h3-10,12,19H,1-2H3,(H2,28,30)/t19-,22+/m0/s1.
What are the key properties of 3-[5-[(4S,5S)-2-amino-1,4-dimethyl-6-oxo-5-[5-(trifluoromethyl)-2-pyridinyl]-5H-pyrimidin-4-yl]thiophen-2-yl]benzonitrile?
3-[5-[(4S,5S)-2-amino-1,4-dimethyl-6-oxo-5-[5-(trifluoromethyl)-2-pyridinyl]-5H-pyrimidin-4-yl]thiophen-2-yl]benzonitrile has a molecular weight of 469.49 g/mol, XLogP of 4.49, 3 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-[5-(trifluoromethyl)-2-pyridinyl]-5H-pyrimidin-4-yl]thiophen-2-yl]benzonitrile is sourced from PubChem (CID 123366467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).