3-[5-[(4S,5R)-2-amino-1,4-dimethyl-6-oxo-5-(4-propan-2-yloxyphenyl)-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;(6S)-2-amino-3,6-dimethyl-6-(3-phenyl-1H-indazol-6-yl)-5H-pyrimidin-4-one;2-amino-5,5-diphenyl-3-(pyridin-3-ylmethyl)imidazol-4-one;2-[4-[(4S,5S)-2-amino-4-[4-(5-fluoro-2-pyridinyl)thiophen-2-yl]-1,4-dimethyl-6-oxo-5H-pyrimidin-5-yl]phenyl]-2-methylpropanenitrile;2-[4-[(4S,5R)-2-amino-4-[4-(5-fluoro-2-pyridinyl)thiophen-2-yl]-1,4-dimethyl-6-oxo-5H-pyrimidin-5-yl]phenyl]-2-methylpropanenitrile

C116H111F2N23O6S3 — CID 159550881

About 3-[5-[(4S,5R)-2-amino-1,4-dimethyl-6-oxo-5-(4-propan-2-yloxyphenyl)-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;(6S)-2-amino-3,6-dimethyl-6-(3-phenyl-1H-indazol-6-yl)-5H-pyrimidin-4-one;2-amino-5,5-diphenyl-3-(pyridin-3-ylmethyl)imidazol-4-one;2-[4-[(4S,5S)-2-amino-4-[4-(5-fluoro-2-pyridinyl)thiophen-2-yl]-1,4-dimethyl-6-oxo-5H-pyrimidin-5-yl]phenyl]-2-methylpropanenitrile;2-[4-[(4S,5R)-2-amino-4-[4-(5-fluoro-2-pyridinyl)thiophen-2-yl]-1,4-dimethyl-6-oxo-5H-pyrimidin-5-yl]phenyl]-2-methylpropanenitrile

3-[5-[(4S,5R)-2-amino-1,4-dimethyl-6-oxo-5-(4-propan-2-yloxyphenyl)-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;(6S)-2-amino-3,6-dimethyl-6-(3-phenyl-1H-indazol-6-yl)-5H-pyrimidin-4-one;2-amino-5,5-diphenyl-3-(pyridin-3-ylmethyl)imidazol-4-one;2-[4-[(4S,5S)-2-amino-4-[4-(5-fluoro-2-pyridinyl)thiophen-2-yl]-1,4-dimethyl-6-oxo-5H-pyrimidin-5-yl]phenyl]-2-methylpropanenitrile;2-[4-[(4S,5R)-2-amino-4-[4-(5-fluoro-2-pyridinyl)thiophen-2-yl]-1,4-dimethyl-6-oxo-5H-pyrimidin-5-yl]phenyl]-2-methylpropanenitrile (PubChem CID 159550881) has the molecular formula C116H111F2N23O6S3 and a molecular weight of 2057.52 g/mol. Its IUPAC name is 3-[5-[(4S,5R)-2-amino-1,4-dimethyl-6-oxo-5-(4-propan-2-yloxyphenyl)-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;(6S)-2-amino-3,6-dimethyl-6-(3-phenyl-1H-indazol-6-yl)-5H-pyrimidin-4-one;2-amino-5,5-diphenyl-3-(pyridin-3-ylmethyl)imidazol-4-one;2-[4-[(4S,5S)-2-amino-4-[4-(5-fluoro-2-pyridinyl)thiophen-2-yl]-1,4-dimethyl-6-oxo-5H-pyrimidin-5-yl]phenyl]-2-methylpropanenitrile;2-[4-[(4S,5R)-2-amino-4-[4-(5-fluoro-2-pyridinyl)thiophen-2-yl]-1,4-dimethyl-6-oxo-5H-pyrimidin-5-yl]phenyl]-2-methylpropanenitrile.

Molecular Properties

• Compound Name: 3-[5-[(4S,5R)-2-amino-1,4-dimethyl-6-oxo-5-(4-propan-2-yloxyphenyl)-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;(6S)-2-amino-3,6-dimethyl-6-(3-phenyl-1H-indazol-6-yl)-5H-pyrimidin-4-one;2-amino-5,5-diphenyl-3-(pyridin-3-ylmethyl)imidazol-4-one;2-[4-[(4S,5S)-2-amino-4-[4-(5-fluoro-2-pyridinyl)thiophen-2-yl]-1,4-dimethyl-6-oxo-5H-pyrimidin-5-yl]phenyl]-2-methylpropanenitrile;2-[4-[(4S,5R)-2-amino-4-[4-(5-fluoro-2-pyridinyl)thiophen-2-yl]-1,4-dimethyl-6-oxo-5H-pyrimidin-5-yl]phenyl]-2-methylpropanenitrile
• PubChem CID: 159550881
• Molecular Formula: C116H111F2N23O6S3
• Molecular Weight: 2057.52 g/mol
• Exact Mass: 2055.82
• IUPAC Name: 3-[5-[(4S,5R)-2-amino-1,4-dimethyl-6-oxo-5-(4-propan-2-yloxyphenyl)-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;(6S)-2-amino-3,6-dimethyl-6-(3-phenyl-1H-indazol-6-yl)-5H-pyrimidin-4-one;2-amino-5,5-diphenyl-3-(pyridin-3-ylmethyl)imidazol-4-one;2-[4-[(4S,5S)-2-amino-4-[4-(5-fluoro-2-pyridinyl)thiophen-2-yl]-1,4-dimethyl-6-oxo-5H-pyrimidin-5-yl]phenyl]-2-methylpropanenitrile;2-[4-[(4S,5R)-2-amino-4-[4-(5-fluoro-2-pyridinyl)thiophen-2-yl]-1,4-dimethyl-6-oxo-5H-pyrimidin-5-yl]phenyl]-2-methylpropanenitrile
• SMILES: CC(C)Oc1ccc([C@H]2C(=O)N(C)C(N)=N[C@]2(C)c2cc(-c3cccc(C#N)c3)cs2)cc1.CN1C(=O)C[C@@](C)(c2ccc3c(-c4ccccc4)n[nH]c3c2)N=C1N.CN1C(=O)[C@@H](c2ccc(C(C)(C)C#N)cc2)[C@@](C)(c2cc(-c3ccc(F)cn3)cs2)N=C1N.CN1C(=O)[C@H](c2ccc(C(C)(C)C#N)cc2)[C@@](C)(c2cc(-c3ccc(F)cn3)cs2)N=C1N.NC1=NC(c2ccccc2)(c2ccccc2)C(=O)N1Cc1cccnc1
• InChI: InChI=1S/C26H26N4O2S.2C25H24FN5OS.C21H18N4O.C19H19N5O/c1-16(2)32-21-10-8-18(9-11-21)23-24(31)30(4)25(28)29-26(23,3)22-13-20(15-33-22)19-7-5-6-17(12-19)14-27;2*1-24(2,14-27)17-7-5-15(6-8-17)21-22(32)31(4)23(28)30-25(21,3)20-11-16(13-33-20)19-10-9-18(26)12-29-19;22-20-24-21(17-9-3-1-4-10-17,18-11-5-2-6-12-18)19(26)25(20)15-16-8-7-13-23-14-16;1-19(11-16(25)24(2)18(20)21-19)13-8-9-14-15(10-13)22-23-17(14)12-6-4-3-5-7-12/h5-13,15-16,23H,1-4H3,(H2,28,29);2*5-13,21H,1-4H3,(H2,28,30);1-14H,15H2,(H2,22,24);3-10H,11H2,1-2H3,(H2,20,21)(H,22,23)/t23-,26+;21-,25+;21-,25-;;19-/m001.0/s1
• InChIKey: MFJJWYIELSDVGE-CTGLBBTFSA-N
• XLogP: 19.24
• TPSA: 441.40 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 26
• Rotatable Bonds: 19
• Heavy Atoms: 150
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2057.52
LogP ≤ 5	19.24
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	26

Frequently Asked Questions

What is the IUPAC name of 3-[5-[(4S,5R)-2-amino-1,4-dimethyl-6-oxo-5-(4-propan-2-yloxyphenyl)-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;(6S)-2-amino-3,6-dimethyl-6-(3-phenyl-1H-indazol-6-yl)-5H-pyrimidin-4-one;2-amino-5,5-diphenyl-3-(pyridin-3-ylmethyl)imidazol-4-one;2-[4-[(4S,5S)-2-amino-4-[4-(5-fluoro-2-pyridinyl)thiophen-2-yl]-1,4-dimethyl-6-oxo-5H-pyrimidin-5-yl]phenyl]-2-methylpropanenitrile;2-[4-[(4S,5R)-2-amino-4-[4-(5-fluoro-2-pyridinyl)thiophen-2-yl]-1,4-dimethyl-6-oxo-5H-pyrimidin-5-yl]phenyl]-2-methylpropanenitrile?

The IUPAC name of 3-[5-[(4S,5R)-2-amino-1,4-dimethyl-6-oxo-5-(4-propan-2-yloxyphenyl)-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;(6S)-2-amino-3,6-dimethyl-6-(3-phenyl-1H-indazol-6-yl)-5H-pyrimidin-4-one;2-amino-5,5-diphenyl-3-(pyridin-3-ylmethyl)imidazol-4-one;2-[4-[(4S,5S)-2-amino-4-[4-(5-fluoro-2-pyridinyl)thiophen-2-yl]-1,4-dimethyl-6-oxo-5H-pyrimidin-5-yl]phenyl]-2-methylpropanenitrile;2-[4-[(4S,5R)-2-amino-4-[4-(5-fluoro-2-pyridinyl)thiophen-2-yl]-1,4-dimethyl-6-oxo-5H-pyrimidin-5-yl]phenyl]-2-methylpropanenitrile (CID 159550881) is 3-[5-[(4S,5R)-2-amino-1,4-dimethyl-6-oxo-5-(4-propan-2-yloxyphenyl)-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;(6S)-2-amino-3,6-dimethyl-6-(3-phenyl-1H-indazol-6-yl)-5H-pyrimidin-4-one;2-amino-5,5-diphenyl-3-(pyridin-3-ylmethyl)imidazol-4-one;2-[4-[(4S,5S)-2-amino-4-[4-(5-fluoro-2-pyridinyl)thiophen-2-yl]-1,4-dimethyl-6-oxo-5H-pyrimidin-5-yl]phenyl]-2-methylpropanenitrile;2-[4-[(4S,5R)-2-amino-4-[4-(5-fluoro-2-pyridinyl)thiophen-2-yl]-1,4-dimethyl-6-oxo-5H-pyrimidin-5-yl]phenyl]-2-methylpropanenitrile.

What is the SMILES notation for 3-[5-[(4S,5R)-2-amino-1,4-dimethyl-6-oxo-5-(4-propan-2-yloxyphenyl)-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;(6S)-2-amino-3,6-dimethyl-6-(3-phenyl-1H-indazol-6-yl)-5H-pyrimidin-4-one;2-amino-5,5-diphenyl-3-(pyridin-3-ylmethyl)imidazol-4-one;2-[4-[(4S,5S)-2-amino-4-[4-(5-fluoro-2-pyridinyl)thiophen-2-yl]-1,4-dimethyl-6-oxo-5H-pyrimidin-5-yl]phenyl]-2-methylpropanenitrile;2-[4-[(4S,5R)-2-amino-4-[4-(5-fluoro-2-pyridinyl)thiophen-2-yl]-1,4-dimethyl-6-oxo-5H-pyrimidin-5-yl]phenyl]-2-methylpropanenitrile?

The canonical SMILES for 3-[5-[(4S,5R)-2-amino-1,4-dimethyl-6-oxo-5-(4-propan-2-yloxyphenyl)-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;(6S)-2-amino-3,6-dimethyl-6-(3-phenyl-1H-indazol-6-yl)-5H-pyrimidin-4-one;2-amino-5,5-diphenyl-3-(pyridin-3-ylmethyl)imidazol-4-one;2-[4-[(4S,5S)-2-amino-4-[4-(5-fluoro-2-pyridinyl)thiophen-2-yl]-1,4-dimethyl-6-oxo-5H-pyrimidin-5-yl]phenyl]-2-methylpropanenitrile;2-[4-[(4S,5R)-2-amino-4-[4-(5-fluoro-2-pyridinyl)thiophen-2-yl]-1,4-dimethyl-6-oxo-5H-pyrimidin-5-yl]phenyl]-2-methylpropanenitrile is CC(C)Oc1ccc([C@H]2C(=O)N(C)C(N)=N[C@]2(C)c2cc(-c3cccc(C#N)c3)cs2)cc1.CN1C(=O)C[C@@](C)(c2ccc3c(-c4ccccc4)n[nH]c3c2)N=C1N.CN1C(=O)[C@@H](c2ccc(C(C)(C)C#N)cc2)[C@@](C)(c2cc(-c3ccc(F)cn3)cs2)N=C1N.CN1C(=O)[C@H](c2ccc(C(C)(C)C#N)cc2)[C@@](C)(c2cc(-c3ccc(F)cn3)cs2)N=C1N.NC1=NC(c2ccccc2)(c2ccccc2)C(=O)N1Cc1cccnc1.

What is the InChIKey of 3-[5-[(4S,5R)-2-amino-1,4-dimethyl-6-oxo-5-(4-propan-2-yloxyphenyl)-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;(6S)-2-amino-3,6-dimethyl-6-(3-phenyl-1H-indazol-6-yl)-5H-pyrimidin-4-one;2-amino-5,5-diphenyl-3-(pyridin-3-ylmethyl)imidazol-4-one;2-[4-[(4S,5S)-2-amino-4-[4-(5-fluoro-2-pyridinyl)thiophen-2-yl]-1,4-dimethyl-6-oxo-5H-pyrimidin-5-yl]phenyl]-2-methylpropanenitrile;2-[4-[(4S,5R)-2-amino-4-[4-(5-fluoro-2-pyridinyl)thiophen-2-yl]-1,4-dimethyl-6-oxo-5H-pyrimidin-5-yl]phenyl]-2-methylpropanenitrile?

The InChIKey is MFJJWYIELSDVGE-CTGLBBTFSA-N. The full InChI is InChI=1S/C26H26N4O2S.2C25H24FN5OS.C21H18N4O.C19H19N5O/c1-16(2)32-21-10-8-18(9-11-21)23-24(31)30(4)25(28)29-26(23,3)22-13-20(15-33-22)19-7-5-6-17(12-19)14-27;2*1-24(2,14-27)17-7-5-15(6-8-17)21-22(32)31(4)23(28)30-25(21,3)20-11-16(13-33-20)19-10-9-18(26)12-29-19;22-20-24-21(17-9-3-1-4-10-17,18-11-5-2-6-12-18)19(26)25(20)15-16-8-7-13-23-14-16;1-19(11-16(25)24(2)18(20)21-19)13-8-9-14-15(10-13)22-23-17(14)12-6-4-3-5-7-12/h5-13,15-16,23H,1-4H3,(H2,28,29);2*5-13,21H,1-4H3,(H2,28,30);1-14H,15H2,(H2,22,24);3-10H,11H2,1-2H3,(H2,20,21)(H,22,23)/t23-,26+;21-,25+;21-,25-;;19-/m001.0/s1.

What are the key properties of 3-[5-[(4S,5R)-2-amino-1,4-dimethyl-6-oxo-5-(4-propan-2-yloxyphenyl)-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;(6S)-2-amino-3,6-dimethyl-6-(3-phenyl-1H-indazol-6-yl)-5H-pyrimidin-4-one;2-amino-5,5-diphenyl-3-(pyridin-3-ylmethyl)imidazol-4-one;2-[4-[(4S,5S)-2-amino-4-[4-(5-fluoro-2-pyridinyl)thiophen-2-yl]-1,4-dimethyl-6-oxo-5H-pyrimidin-5-yl]phenyl]-2-methylpropanenitrile;2-[4-[(4S,5R)-2-amino-4-[4-(5-fluoro-2-pyridinyl)thiophen-2-yl]-1,4-dimethyl-6-oxo-5H-pyrimidin-5-yl]phenyl]-2-methylpropanenitrile?

3-[5-[(4S,5R)-2-amino-1,4-dimethyl-6-oxo-5-(4-propan-2-yloxyphenyl)-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;(6S)-2-amino-3,6-dimethyl-6-(3-phenyl-1H-indazol-6-yl)-5H-pyrimidin-4-one;2-amino-5,5-diphenyl-3-(pyridin-3-ylmethyl)imidazol-4-one;2-[4-[(4S,5S)-2-amino-4-[4-(5-fluoro-2-pyridinyl)thiophen-2-yl]-1,4-dimethyl-6-oxo-5H-pyrimidin-5-yl]phenyl]-2-methylpropanenitrile;2-[4-[(4S,5R)-2-amino-4-[4-(5-fluoro-2-pyridinyl)thiophen-2-yl]-1,4-dimethyl-6-oxo-5H-pyrimidin-5-yl]phenyl]-2-methylpropanenitrile has a molecular weight of 2057.52 g/mol, XLogP of 19.24, 19 rotatable bonds, 6 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-[(4S,5R)-2-amino-1,4-dimethyl-6-oxo-5-(4-propan-2-yloxyphenyl)-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;(6S)-2-amino-3,6-dimethyl-6-(3-phenyl-1H-indazol-6-yl)-5H-pyrimidin-4-one;2-amino-5,5-diphenyl-3-(pyridin-3-ylmethyl)imidazol-4-one;2-[4-[(4S,5S)-2-amino-4-[4-(5-fluoro-2-pyridinyl)thiophen-2-yl]-1,4-dimethyl-6-oxo-5H-pyrimidin-5-yl]phenyl]-2-methylpropanenitrile;2-[4-[(4S,5R)-2-amino-4-[4-(5-fluoro-2-pyridinyl)thiophen-2-yl]-1,4-dimethyl-6-oxo-5H-pyrimidin-5-yl]phenyl]-2-methylpropanenitrile is sourced from PubChem (CID 159550881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).