3-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5-[(E)-3-pyridin-4-ylprop-2-enyl]-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;3-[5-[(4S)-2-amino-5-(4-methoxyphenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]-5-fluorobenzonitrile;(5S,6S)-2-amino-6-[3-(3-methoxyphenyl)phenyl]-3,6-dimethyl-5-prop-2-ynyl-5H-pyrimidin-4-one;(5R,6S)-2-amino-6-[3-(3-methoxyphenyl)phenyl]-3,6-dimethyl-5-prop-2-ynyl-5H-pyrimidin-4-one;3-[5-(5-amino-1,2,3-trimethyl-1,2,4-triazol-3-yl)thiophen-3-yl]benzonitrile

C109H107FN20O7S3 — CID 158604862

IUPAC3-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5-[(E)-3-pyridin-4-ylprop-2-enyl]-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;3-[5-[(4S)-2-amino-5-(4-methoxyphenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]-5-fluorobenzonitrile;(5S,6S)-2-amino-6-[3-(3-methoxyphenyl)phenyl]-3,6-dimethyl-5-prop-2-ynyl-5H-pyrimidin-4-one;(5R,6S)-2-amino-6-[3-(3-methoxyphenyl)phenyl]-3,6-dimethyl-5-prop-2-ynyl-5H-pyrimidin-4-one;3-[5-(5-amino-1,2,3-trimethyl-1,2,4-triazol-3-yl)thiophen-3-yl]benzonitrile
SMILESC#CC[C@@H]1C(=O)N(C)C(N)=N[C@]1(C)c1cccc(-c2cccc(OC)c2)c1.C#CC[C@H]1C(=O)N(C)C(N)=N[C@]1(C)c1cccc(-c2cccc(OC)c2)c1.CN1C(=O)C(C/C=C/c2ccncc2)[C@@](C)(c2cc(-c3cccc(C#N)c3)cs2)N=C1N.CN1C(N)=NC(C)(c2cc(-c3cccc(C#N)c3)cs2)N1C.COc1ccc(C2C(=O)N(C)C(N)=N[C@]2(C)c2cc(-c3cc(F)cc(C#N)c3)cs2)cc1
InChIInChI=1S/C25H23N5OS.C24H21FN4O2S.2C22H23N3O2.C16H17N5S/c1-25(22-14-20(16-32-22)19-7-3-6-18(13-19)15-26)21(23(31)30(2)24(27)29-25)8-4-5-17-9-11-28-12-10-17;1-24(20-11-17(13-32-20)16-8-14(12-26)9-18(25)10-16)21(22(30)29(2)23(27)28-24)15-4-6-19(31-3)7-5-15;2*1-5-8-19-20(26)25(3)21(23)24-22(19,2)17-11-6-9-15(13-17)16-10-7-12-18(14-16)27-4;1-16(19-15(18)20(2)21(16)3)14-8-13(10-22-14)12-6-4-5-11(7-12)9-17/h3-7,9-14,16,21H,8H2,1-2H3,(H2,27,29);4-11,13,21H,1-3H3,(H2,27,28);2*1,6-7,9-14,19H,8H2,2-4H3,(H2,23,24);4-8,10H,1-3H3,(H2,18,19)/b5-4+;;;;/t21?,25-;21?,24-;19-,22+;19-,22-;/m0101./s1
InChIKeyHWBZVPBZOOXSMX-VJNPCYDOSA-N
MW1924.39 g/mol
LogP17.20
Rot. Bonds19

About 3-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5-[(E)-3-pyridin-4-ylprop-2-enyl]-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;3-[5-[(4S)-2-amino-5-(4-methoxyphenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]-5-fluorobenzonitrile;(5S,6S)-2-amino-6-[3-(3-methoxyphenyl)phenyl]-3,6-dimethyl-5-prop-2-ynyl-5H-pyrimidin-4-one;(5R,6S)-2-amino-6-[3-(3-methoxyphenyl)phenyl]-3,6-dimethyl-5-prop-2-ynyl-5H-pyrimidin-4-one;3-[5-(5-amino-1,2,3-trimethyl-1,2,4-triazol-3-yl)thiophen-3-yl]benzonitrile

3-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5-[(E)-3-pyridin-4-ylprop-2-enyl]-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;3-[5-[(4S)-2-amino-5-(4-methoxyphenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]-5-fluorobenzonitrile;(5S,6S)-2-amino-6-[3-(3-methoxyphenyl)phenyl]-3,6-dimethyl-5-prop-2-ynyl-5H-pyrimidin-4-one;(5R,6S)-2-amino-6-[3-(3-methoxyphenyl)phenyl]-3,6-dimethyl-5-prop-2-ynyl-5H-pyrimidin-4-one;3-[5-(5-amino-1,2,3-trimethyl-1,2,4-triazol-3-yl)thiophen-3-yl]benzonitrile (PubChem CID 158604862) has the molecular formula C109H107FN20O7S3 and a molecular weight of 1924.39 g/mol. Its IUPAC name is 3-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5-[(E)-3-pyridin-4-ylprop-2-enyl]-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;3-[5-[(4S)-2-amino-5-(4-methoxyphenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]-5-fluorobenzonitrile;(5S,6S)-2-amino-6-[3-(3-methoxyphenyl)phenyl]-3,6-dimethyl-5-prop-2-ynyl-5H-pyrimidin-4-one;(5R,6S)-2-amino-6-[3-(3-methoxyphenyl)phenyl]-3,6-dimethyl-5-prop-2-ynyl-5H-pyrimidin-4-one;3-[5-(5-amino-1,2,3-trimethyl-1,2,4-triazol-3-yl)thiophen-3-yl]benzonitrile.

Molecular Properties

Compound Name3-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5-[(E)-3-pyridin-4-ylprop-2-enyl]-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;3-[5-[(4S)-2-amino-5-(4-methoxyphenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]-5-fluorobenzonitrile;(5S,6S)-2-amino-6-[3-(3-methoxyphenyl)phenyl]-3,6-dimethyl-5-prop-2-ynyl-5H-pyrimidin-4-one;(5R,6S)-2-amino-6-[3-(3-methoxyphenyl)phenyl]-3,6-dimethyl-5-prop-2-ynyl-5H-pyrimidin-4-one;3-[5-(5-amino-1,2,3-trimethyl-1,2,4-triazol-3-yl)thiophen-3-yl]benzonitrile
PubChem CID158604862
Molecular FormulaC109H107FN20O7S3
Molecular Weight1924.39 g/mol
Exact Mass1922.78
IUPAC Name3-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5-[(E)-3-pyridin-4-ylprop-2-enyl]-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;3-[5-[(4S)-2-amino-5-(4-methoxyphenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]-5-fluorobenzonitrile;(5S,6S)-2-amino-6-[3-(3-methoxyphenyl)phenyl]-3,6-dimethyl-5-prop-2-ynyl-5H-pyrimidin-4-one;(5R,6S)-2-amino-6-[3-(3-methoxyphenyl)phenyl]-3,6-dimethyl-5-prop-2-ynyl-5H-pyrimidin-4-one;3-[5-(5-amino-1,2,3-trimethyl-1,2,4-triazol-3-yl)thiophen-3-yl]benzonitrile
SMILESC#CC[C@@H]1C(=O)N(C)C(N)=N[C@]1(C)c1cccc(-c2cccc(OC)c2)c1.C#CC[C@H]1C(=O)N(C)C(N)=N[C@]1(C)c1cccc(-c2cccc(OC)c2)c1.CN1C(=O)C(C/C=C/c2ccncc2)[C@@](C)(c2cc(-c3cccc(C#N)c3)cs2)N=C1N.CN1C(N)=NC(C)(c2cc(-c3cccc(C#N)c3)cs2)N1C.COc1ccc(C2C(=O)N(C)C(N)=N[C@]2(C)c2cc(-c3cc(F)cc(C#N)c3)cs2)cc1
InChIInChI=1S/C25H23N5OS.C24H21FN4O2S.2C22H23N3O2.C16H17N5S/c1-25(22-14-20(16-32-22)19-7-3-6-18(13-19)15-26)21(23(31)30(2)24(27)29-25)8-4-5-17-9-11-28-12-10-17;1-24(20-11-17(13-32-20)16-8-14(12-26)9-18(25)10-16)21(22(30)29(2)23(27)28-24)15-4-6-19(31-3)7-5-15;2*1-5-8-19-20(26)25(3)21(23)24-22(19,2)17-11-6-9-15(13-17)16-10-7-12-18(14-16)27-4;1-16(19-15(18)20(2)21(16)3)14-8-13(10-22-14)12-6-4-5-11(7-12)9-17/h3-7,9-14,16,21H,8H2,1-2H3,(H2,27,29);4-11,13,21H,1-3H3,(H2,27,28);2*1,6-7,9-14,19H,8H2,2-4H3,(H2,23,24);4-8,10H,1-3H3,(H2,18,19)/b5-4+;;;;/t21?,25-;21?,24-;19-,22+;19-,22-;/m0101./s1
InChIKeyHWBZVPBZOOXSMX-VJNPCYDOSA-N
XLogP17.20
TPSA391.57 Ų
H-Bond Donors5
H-Bond Acceptors26
Rotatable Bonds19
Heavy Atoms140
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001924.39
LogP ≤ 517.20
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1026

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 3-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5-[(E)-3-pyridin-4-ylprop-2-enyl]-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;3-[5-[(4S)-2-amino-5-(4-methoxyphenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]-5-fluorobenzonitrile;(5S,6S)-2-amino-6-[3-(3-methoxyphenyl)phenyl]-3,6-dimethyl-5-prop-2-ynyl-5H-pyrimidin-4-one;(5R,6S)-2-amino-6-[3-(3-methoxyphenyl)phenyl]-3,6-dimethyl-5-prop-2-ynyl-5H-pyrimidin-4-one;3-[5-(5-amino-1,2,3-trimethyl-1,2,4-triazol-3-yl)thiophen-3-yl]benzonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5-[(E)-3-pyridin-4-ylprop-2-enyl]-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;3-[5-[(4S)-2-amino-5-(4-methoxyphenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]-5-fluorobenzonitrile;(5S,6S)-2-amino-6-[3-(3-methoxyphenyl)phenyl]-3,6-dimethyl-5-prop-2-ynyl-5H-pyrimidin-4-one;(5R,6S)-2-amino-6-[3-(3-methoxyphenyl)phenyl]-3,6-dimethyl-5-prop-2-ynyl-5H-pyrimidin-4-one;3-[5-(5-amino-1,2,3-trimethyl-1,2,4-triazol-3-yl)thiophen-3-yl]benzonitrile?
The IUPAC name of 3-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5-[(E)-3-pyridin-4-ylprop-2-enyl]-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;3-[5-[(4S)-2-amino-5-(4-methoxyphenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]-5-fluorobenzonitrile;(5S,6S)-2-amino-6-[3-(3-methoxyphenyl)phenyl]-3,6-dimethyl-5-prop-2-ynyl-5H-pyrimidin-4-one;(5R,6S)-2-amino-6-[3-(3-methoxyphenyl)phenyl]-3,6-dimethyl-5-prop-2-ynyl-5H-pyrimidin-4-one;3-[5-(5-amino-1,2,3-trimethyl-1,2,4-triazol-3-yl)thiophen-3-yl]benzonitrile (CID 158604862) is 3-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5-[(E)-3-pyridin-4-ylprop-2-enyl]-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;3-[5-[(4S)-2-amino-5-(4-methoxyphenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]-5-fluorobenzonitrile;(5S,6S)-2-amino-6-[3-(3-methoxyphenyl)phenyl]-3,6-dimethyl-5-prop-2-ynyl-5H-pyrimidin-4-one;(5R,6S)-2-amino-6-[3-(3-methoxyphenyl)phenyl]-3,6-dimethyl-5-prop-2-ynyl-5H-pyrimidin-4-one;3-[5-(5-amino-1,2,3-trimethyl-1,2,4-triazol-3-yl)thiophen-3-yl]benzonitrile.
What is the SMILES notation for 3-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5-[(E)-3-pyridin-4-ylprop-2-enyl]-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;3-[5-[(4S)-2-amino-5-(4-methoxyphenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]-5-fluorobenzonitrile;(5S,6S)-2-amino-6-[3-(3-methoxyphenyl)phenyl]-3,6-dimethyl-5-prop-2-ynyl-5H-pyrimidin-4-one;(5R,6S)-2-amino-6-[3-(3-methoxyphenyl)phenyl]-3,6-dimethyl-5-prop-2-ynyl-5H-pyrimidin-4-one;3-[5-(5-amino-1,2,3-trimethyl-1,2,4-triazol-3-yl)thiophen-3-yl]benzonitrile?
The canonical SMILES for 3-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5-[(E)-3-pyridin-4-ylprop-2-enyl]-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;3-[5-[(4S)-2-amino-5-(4-methoxyphenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]-5-fluorobenzonitrile;(5S,6S)-2-amino-6-[3-(3-methoxyphenyl)phenyl]-3,6-dimethyl-5-prop-2-ynyl-5H-pyrimidin-4-one;(5R,6S)-2-amino-6-[3-(3-methoxyphenyl)phenyl]-3,6-dimethyl-5-prop-2-ynyl-5H-pyrimidin-4-one;3-[5-(5-amino-1,2,3-trimethyl-1,2,4-triazol-3-yl)thiophen-3-yl]benzonitrile is C#CC[C@@H]1C(=O)N(C)C(N)=N[C@]1(C)c1cccc(-c2cccc(OC)c2)c1.C#CC[C@H]1C(=O)N(C)C(N)=N[C@]1(C)c1cccc(-c2cccc(OC)c2)c1.CN1C(=O)C(C/C=C/c2ccncc2)[C@@](C)(c2cc(-c3cccc(C#N)c3)cs2)N=C1N.CN1C(N)=NC(C)(c2cc(-c3cccc(C#N)c3)cs2)N1C.COc1ccc(C2C(=O)N(C)C(N)=N[C@]2(C)c2cc(-c3cc(F)cc(C#N)c3)cs2)cc1.
What is the InChIKey of 3-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5-[(E)-3-pyridin-4-ylprop-2-enyl]-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;3-[5-[(4S)-2-amino-5-(4-methoxyphenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]-5-fluorobenzonitrile;(5S,6S)-2-amino-6-[3-(3-methoxyphenyl)phenyl]-3,6-dimethyl-5-prop-2-ynyl-5H-pyrimidin-4-one;(5R,6S)-2-amino-6-[3-(3-methoxyphenyl)phenyl]-3,6-dimethyl-5-prop-2-ynyl-5H-pyrimidin-4-one;3-[5-(5-amino-1,2,3-trimethyl-1,2,4-triazol-3-yl)thiophen-3-yl]benzonitrile?
The InChIKey is HWBZVPBZOOXSMX-VJNPCYDOSA-N. The full InChI is InChI=1S/C25H23N5OS.C24H21FN4O2S.2C22H23N3O2.C16H17N5S/c1-25(22-14-20(16-32-22)19-7-3-6-18(13-19)15-26)21(23(31)30(2)24(27)29-25)8-4-5-17-9-11-28-12-10-17;1-24(20-11-17(13-32-20)16-8-14(12-26)9-18(25)10-16)21(22(30)29(2)23(27)28-24)15-4-6-19(31-3)7-5-15;2*1-5-8-19-20(26)25(3)21(23)24-22(19,2)17-11-6-9-15(13-17)16-10-7-12-18(14-16)27-4;1-16(19-15(18)20(2)21(16)3)14-8-13(10-22-14)12-6-4-5-11(7-12)9-17/h3-7,9-14,16,21H,8H2,1-2H3,(H2,27,29);4-11,13,21H,1-3H3,(H2,27,28);2*1,6-7,9-14,19H,8H2,2-4H3,(H2,23,24);4-8,10H,1-3H3,(H2,18,19)/b5-4+;;;;/t21?,25-;21?,24-;19-,22+;19-,22-;/m0101./s1.
What are the key properties of 3-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5-[(E)-3-pyridin-4-ylprop-2-enyl]-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;3-[5-[(4S)-2-amino-5-(4-methoxyphenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]-5-fluorobenzonitrile;(5S,6S)-2-amino-6-[3-(3-methoxyphenyl)phenyl]-3,6-dimethyl-5-prop-2-ynyl-5H-pyrimidin-4-one;(5R,6S)-2-amino-6-[3-(3-methoxyphenyl)phenyl]-3,6-dimethyl-5-prop-2-ynyl-5H-pyrimidin-4-one;3-[5-(5-amino-1,2,3-trimethyl-1,2,4-triazol-3-yl)thiophen-3-yl]benzonitrile?
3-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5-[(E)-3-pyridin-4-ylprop-2-enyl]-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;3-[5-[(4S)-2-amino-5-(4-methoxyphenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]-5-fluorobenzonitrile;(5S,6S)-2-amino-6-[3-(3-methoxyphenyl)phenyl]-3,6-dimethyl-5-prop-2-ynyl-5H-pyrimidin-4-one;(5R,6S)-2-amino-6-[3-(3-methoxyphenyl)phenyl]-3,6-dimethyl-5-prop-2-ynyl-5H-pyrimidin-4-one;3-[5-(5-amino-1,2,3-trimethyl-1,2,4-triazol-3-yl)thiophen-3-yl]benzonitrile has a molecular weight of 1924.39 g/mol, XLogP of 17.20, 19 rotatable bonds, 5 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5-[(E)-3-pyridin-4-ylprop-2-enyl]-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;3-[5-[(4S)-2-amino-5-(4-methoxyphenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]-5-fluorobenzonitrile;(5S,6S)-2-amino-6-[3-(3-methoxyphenyl)phenyl]-3,6-dimethyl-5-prop-2-ynyl-5H-pyrimidin-4-one;(5R,6S)-2-amino-6-[3-(3-methoxyphenyl)phenyl]-3,6-dimethyl-5-prop-2-ynyl-5H-pyrimidin-4-one;3-[5-(5-amino-1,2,3-trimethyl-1,2,4-triazol-3-yl)thiophen-3-yl]benzonitrile is sourced from PubChem (CID 158604862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).