5-[3-amino-5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-2-yl]-2-fluorobenzonitrile;(6S)-2-amino-6-[7-(4-bromo-3-methoxyphenyl)-1-benzothiophen-5-yl]-3,6-dimethyl-5H-pyrimidin-4-one;(6S)-2-amino-6-[4-(5-bromo-3-pyridinyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one;2-amino-5,5-diphenyl-3-(2-piperidin-1-ylethyl)imidazol-4-one;3-[(4S,5S)-2-amino-5-(1-ethylindazol-5-yl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]benzonitrile;3-[(4S,5R)-2-amino-5-(1-ethylindazol-5-yl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]benzonitrile

C119H121Br2FN28O7S3 — CID 159040156

About 5-[3-amino-5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-2-yl]-2-fluorobenzonitrile;(6S)-2-amino-6-[7-(4-bromo-3-methoxyphenyl)-1-benzothiophen-5-yl]-3,6-dimethyl-5H-pyrimidin-4-one;(6S)-2-amino-6-[4-(5-bromo-3-pyridinyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one;2-amino-5,5-diphenyl-3-(2-piperidin-1-ylethyl)imidazol-4-one;3-[(4S,5S)-2-amino-5-(1-ethylindazol-5-yl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]benzonitrile;3-[(4S,5R)-2-amino-5-(1-ethylindazol-5-yl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]benzonitrile

5-[3-amino-5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-2-yl]-2-fluorobenzonitrile;(6S)-2-amino-6-[7-(4-bromo-3-methoxyphenyl)-1-benzothiophen-5-yl]-3,6-dimethyl-5H-pyrimidin-4-one;(6S)-2-amino-6-[4-(5-bromo-3-pyridinyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one;2-amino-5,5-diphenyl-3-(2-piperidin-1-ylethyl)imidazol-4-one;3-[(4S,5S)-2-amino-5-(1-ethylindazol-5-yl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]benzonitrile;3-[(4S,5R)-2-amino-5-(1-ethylindazol-5-yl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]benzonitrile (PubChem CID 159040156) has the molecular formula C119H121Br2FN28O7S3 and a molecular weight of 2330.47 g/mol. Its IUPAC name is 5-[3-amino-5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-2-yl]-2-fluorobenzonitrile;(6S)-2-amino-6-[7-(4-bromo-3-methoxyphenyl)-1-benzothiophen-5-yl]-3,6-dimethyl-5H-pyrimidin-4-one;(6S)-2-amino-6-[4-(5-bromo-3-pyridinyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one;2-amino-5,5-diphenyl-3-(2-piperidin-1-ylethyl)imidazol-4-one;3-[(4S,5S)-2-amino-5-(1-ethylindazol-5-yl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]benzonitrile;3-[(4S,5R)-2-amino-5-(1-ethylindazol-5-yl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]benzonitrile.

Molecular Properties

• Compound Name: 5-[3-amino-5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-2-yl]-2-fluorobenzonitrile;(6S)-2-amino-6-[7-(4-bromo-3-methoxyphenyl)-1-benzothiophen-5-yl]-3,6-dimethyl-5H-pyrimidin-4-one;(6S)-2-amino-6-[4-(5-bromo-3-pyridinyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one;2-amino-5,5-diphenyl-3-(2-piperidin-1-ylethyl)imidazol-4-one;3-[(4S,5S)-2-amino-5-(1-ethylindazol-5-yl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]benzonitrile;3-[(4S,5R)-2-amino-5-(1-ethylindazol-5-yl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]benzonitrile
• PubChem CID: 159040156
• Molecular Formula: C119H121Br2FN28O7S3
• Molecular Weight: 2330.47 g/mol
• Exact Mass: 2326.75
• IUPAC Name: 5-[3-amino-5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-2-yl]-2-fluorobenzonitrile;(6S)-2-amino-6-[7-(4-bromo-3-methoxyphenyl)-1-benzothiophen-5-yl]-3,6-dimethyl-5H-pyrimidin-4-one;(6S)-2-amino-6-[4-(5-bromo-3-pyridinyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one;2-amino-5,5-diphenyl-3-(2-piperidin-1-ylethyl)imidazol-4-one;3-[(4S,5S)-2-amino-5-(1-ethylindazol-5-yl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]benzonitrile;3-[(4S,5R)-2-amino-5-(1-ethylindazol-5-yl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]benzonitrile
• SMILES: CCn1ncc2cc([C@@H]3C(=O)N(C)C(N)=N[C@]3(C)c3cccc(C#N)c3)ccc21.CCn1ncc2cc([C@H]3C(=O)N(C)C(N)=N[C@]3(C)c3cccc(C#N)c3)ccc21.CN1C(=O)C[C@@](C)(c2cc(-c3cncc(Br)c3)cs2)N=C1N.CN1C(=O)C[C@@](C)(c2cc(N)c(-c3ccc(F)c(C#N)c3)s2)N=C1N.COc1cc(-c2cc([C@]3(C)CC(=O)N(C)C(N)=N3)cc3ccsc23)ccc1Br.NC1=NC(c2ccccc2)(c2ccccc2)C(=O)N1CCN1CCCCC1
• InChI: InChI=1S/2C22H22N6O.C22H26N4O.C21H20BrN3O2S.C17H16FN5OS.C15H15BrN4OS/c2*1-4-28-18-9-8-15(11-16(18)13-25-28)19-20(29)27(3)21(24)26-22(19,2)17-7-5-6-14(10-17)12-23;23-21-24-22(18-10-4-1-5-11-18,19-12-6-2-7-13-19)20(27)26(21)17-16-25-14-8-3-9-15-25;1-21(11-18(26)25(2)20(23)24-21)14-8-13-6-7-28-19(13)15(10-14)12-4-5-16(22)17(9-12)27-3;1-17(7-14(24)23(2)16(21)22-17)13-6-12(20)15(25-13)9-3-4-11(18)10(5-9)8-19;1-15(5-13(21)20(2)14(17)19-15)12-4-10(8-22-12)9-3-11(16)7-18-6-9/h2*5-11,13,19H,4H2,1-3H3,(H2,24,26);1-2,4-7,10-13H,3,8-9,14-17H2,(H2,23,24);4-10H,11H2,1-3H3,(H2,23,24);3-6H,7,20H2,1-2H3,(H2,21,22);3-4,6-8H,5H2,1-2H3,(H2,17,19)/t19-,22+;19-,22-;;21-;17-;15-/m01.000/s1
• InChIKey: JVYJAXUZEVISFX-ZPJAGBJWSA-N
• XLogP: 18.10
• TPSA: 510.53 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 32
• Rotatable Bonds: 18
• Heavy Atoms: 160
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2330.47
LogP ≤ 5	18.10
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	32

Frequently Asked Questions

What is the IUPAC name of 5-[3-amino-5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-2-yl]-2-fluorobenzonitrile;(6S)-2-amino-6-[7-(4-bromo-3-methoxyphenyl)-1-benzothiophen-5-yl]-3,6-dimethyl-5H-pyrimidin-4-one;(6S)-2-amino-6-[4-(5-bromo-3-pyridinyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one;2-amino-5,5-diphenyl-3-(2-piperidin-1-ylethyl)imidazol-4-one;3-[(4S,5S)-2-amino-5-(1-ethylindazol-5-yl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]benzonitrile;3-[(4S,5R)-2-amino-5-(1-ethylindazol-5-yl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]benzonitrile?

The IUPAC name of 5-[3-amino-5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-2-yl]-2-fluorobenzonitrile;(6S)-2-amino-6-[7-(4-bromo-3-methoxyphenyl)-1-benzothiophen-5-yl]-3,6-dimethyl-5H-pyrimidin-4-one;(6S)-2-amino-6-[4-(5-bromo-3-pyridinyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one;2-amino-5,5-diphenyl-3-(2-piperidin-1-ylethyl)imidazol-4-one;3-[(4S,5S)-2-amino-5-(1-ethylindazol-5-yl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]benzonitrile;3-[(4S,5R)-2-amino-5-(1-ethylindazol-5-yl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]benzonitrile (CID 159040156) is 5-[3-amino-5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-2-yl]-2-fluorobenzonitrile;(6S)-2-amino-6-[7-(4-bromo-3-methoxyphenyl)-1-benzothiophen-5-yl]-3,6-dimethyl-5H-pyrimidin-4-one;(6S)-2-amino-6-[4-(5-bromo-3-pyridinyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one;2-amino-5,5-diphenyl-3-(2-piperidin-1-ylethyl)imidazol-4-one;3-[(4S,5S)-2-amino-5-(1-ethylindazol-5-yl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]benzonitrile;3-[(4S,5R)-2-amino-5-(1-ethylindazol-5-yl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]benzonitrile.

What is the SMILES notation for 5-[3-amino-5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-2-yl]-2-fluorobenzonitrile;(6S)-2-amino-6-[7-(4-bromo-3-methoxyphenyl)-1-benzothiophen-5-yl]-3,6-dimethyl-5H-pyrimidin-4-one;(6S)-2-amino-6-[4-(5-bromo-3-pyridinyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one;2-amino-5,5-diphenyl-3-(2-piperidin-1-ylethyl)imidazol-4-one;3-[(4S,5S)-2-amino-5-(1-ethylindazol-5-yl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]benzonitrile;3-[(4S,5R)-2-amino-5-(1-ethylindazol-5-yl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]benzonitrile?

The canonical SMILES for 5-[3-amino-5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-2-yl]-2-fluorobenzonitrile;(6S)-2-amino-6-[7-(4-bromo-3-methoxyphenyl)-1-benzothiophen-5-yl]-3,6-dimethyl-5H-pyrimidin-4-one;(6S)-2-amino-6-[4-(5-bromo-3-pyridinyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one;2-amino-5,5-diphenyl-3-(2-piperidin-1-ylethyl)imidazol-4-one;3-[(4S,5S)-2-amino-5-(1-ethylindazol-5-yl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]benzonitrile;3-[(4S,5R)-2-amino-5-(1-ethylindazol-5-yl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]benzonitrile is CCn1ncc2cc([C@@H]3C(=O)N(C)C(N)=N[C@]3(C)c3cccc(C#N)c3)ccc21.CCn1ncc2cc([C@H]3C(=O)N(C)C(N)=N[C@]3(C)c3cccc(C#N)c3)ccc21.CN1C(=O)C[C@@](C)(c2cc(-c3cncc(Br)c3)cs2)N=C1N.CN1C(=O)C[C@@](C)(c2cc(N)c(-c3ccc(F)c(C#N)c3)s2)N=C1N.COc1cc(-c2cc([C@]3(C)CC(=O)N(C)C(N)=N3)cc3ccsc23)ccc1Br.NC1=NC(c2ccccc2)(c2ccccc2)C(=O)N1CCN1CCCCC1.

What is the InChIKey of 5-[3-amino-5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-2-yl]-2-fluorobenzonitrile;(6S)-2-amino-6-[7-(4-bromo-3-methoxyphenyl)-1-benzothiophen-5-yl]-3,6-dimethyl-5H-pyrimidin-4-one;(6S)-2-amino-6-[4-(5-bromo-3-pyridinyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one;2-amino-5,5-diphenyl-3-(2-piperidin-1-ylethyl)imidazol-4-one;3-[(4S,5S)-2-amino-5-(1-ethylindazol-5-yl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]benzonitrile;3-[(4S,5R)-2-amino-5-(1-ethylindazol-5-yl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]benzonitrile?

The InChIKey is JVYJAXUZEVISFX-ZPJAGBJWSA-N. The full InChI is InChI=1S/2C22H22N6O.C22H26N4O.C21H20BrN3O2S.C17H16FN5OS.C15H15BrN4OS/c2*1-4-28-18-9-8-15(11-16(18)13-25-28)19-20(29)27(3)21(24)26-22(19,2)17-7-5-6-14(10-17)12-23;23-21-24-22(18-10-4-1-5-11-18,19-12-6-2-7-13-19)20(27)26(21)17-16-25-14-8-3-9-15-25;1-21(11-18(26)25(2)20(23)24-21)14-8-13-6-7-28-19(13)15(10-14)12-4-5-16(22)17(9-12)27-3;1-17(7-14(24)23(2)16(21)22-17)13-6-12(20)15(25-13)9-3-4-11(18)10(5-9)8-19;1-15(5-13(21)20(2)14(17)19-15)12-4-10(8-22-12)9-3-11(16)7-18-6-9/h2*5-11,13,19H,4H2,1-3H3,(H2,24,26);1-2,4-7,10-13H,3,8-9,14-17H2,(H2,23,24);4-10H,11H2,1-3H3,(H2,23,24);3-6H,7,20H2,1-2H3,(H2,21,22);3-4,6-8H,5H2,1-2H3,(H2,17,19)/t19-,22+;19-,22-;;21-;17-;15-/m01.000/s1.

What are the key properties of 5-[3-amino-5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-2-yl]-2-fluorobenzonitrile;(6S)-2-amino-6-[7-(4-bromo-3-methoxyphenyl)-1-benzothiophen-5-yl]-3,6-dimethyl-5H-pyrimidin-4-one;(6S)-2-amino-6-[4-(5-bromo-3-pyridinyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one;2-amino-5,5-diphenyl-3-(2-piperidin-1-ylethyl)imidazol-4-one;3-[(4S,5S)-2-amino-5-(1-ethylindazol-5-yl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]benzonitrile;3-[(4S,5R)-2-amino-5-(1-ethylindazol-5-yl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]benzonitrile?

5-[3-amino-5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-2-yl]-2-fluorobenzonitrile;(6S)-2-amino-6-[7-(4-bromo-3-methoxyphenyl)-1-benzothiophen-5-yl]-3,6-dimethyl-5H-pyrimidin-4-one;(6S)-2-amino-6-[4-(5-bromo-3-pyridinyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one;2-amino-5,5-diphenyl-3-(2-piperidin-1-ylethyl)imidazol-4-one;3-[(4S,5S)-2-amino-5-(1-ethylindazol-5-yl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]benzonitrile;3-[(4S,5R)-2-amino-5-(1-ethylindazol-5-yl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]benzonitrile has a molecular weight of 2330.47 g/mol, XLogP of 18.10, 18 rotatable bonds, 7 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-amino-5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-2-yl]-2-fluorobenzonitrile;(6S)-2-amino-6-[7-(4-bromo-3-methoxyphenyl)-1-benzothiophen-5-yl]-3,6-dimethyl-5H-pyrimidin-4-one;(6S)-2-amino-6-[4-(5-bromo-3-pyridinyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one;2-amino-5,5-diphenyl-3-(2-piperidin-1-ylethyl)imidazol-4-one;3-[(4S,5S)-2-amino-5-(1-ethylindazol-5-yl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]benzonitrile;3-[(4S,5R)-2-amino-5-(1-ethylindazol-5-yl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]benzonitrile is sourced from PubChem (CID 159040156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).