3-[5-[(4S,5S)-2-amino-1,4-dimethyl-5-[2-(4-methylpiperazin-1-yl)ethyl]-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;3-[5-[(4S,5R)-2-amino-1,4-dimethyl-5-[2-(4-methylpiperazin-1-yl)ethyl]-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;5-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-2,4-difluorothiophen-3-yl]-2-fluorobenzonitrile;3-[5-[(4S,5S)-2-amino-1,4-dimethyl-6-oxo-5-(1-pyrimidin-5-ylpiperidin-4-yl)-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile

C91H100F3N23O4S4 — CID 162069765

About 3-[5-[(4S,5S)-2-amino-1,4-dimethyl-5-[2-(4-methylpiperazin-1-yl)ethyl]-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;3-[5-[(4S,5R)-2-amino-1,4-dimethyl-5-[2-(4-methylpiperazin-1-yl)ethyl]-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;5-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-2,4-difluorothiophen-3-yl]-2-fluorobenzonitrile;3-[5-[(4S,5S)-2-amino-1,4-dimethyl-6-oxo-5-(1-pyrimidin-5-ylpiperidin-4-yl)-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile

3-[5-[(4S,5S)-2-amino-1,4-dimethyl-5-[2-(4-methylpiperazin-1-yl)ethyl]-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;3-[5-[(4S,5R)-2-amino-1,4-dimethyl-5-[2-(4-methylpiperazin-1-yl)ethyl]-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;5-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-2,4-difluorothiophen-3-yl]-2-fluorobenzonitrile;3-[5-[(4S,5S)-2-amino-1,4-dimethyl-6-oxo-5-(1-pyrimidin-5-ylpiperidin-4-yl)-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile (PubChem CID 162069765) has the molecular formula C91H100F3N23O4S4 and a molecular weight of 1765.22 g/mol. Its IUPAC name is 3-[5-[(4S,5S)-2-amino-1,4-dimethyl-5-[2-(4-methylpiperazin-1-yl)ethyl]-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;3-[5-[(4S,5R)-2-amino-1,4-dimethyl-5-[2-(4-methylpiperazin-1-yl)ethyl]-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;5-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-2,4-difluorothiophen-3-yl]-2-fluorobenzonitrile;3-[5-[(4S,5S)-2-amino-1,4-dimethyl-6-oxo-5-(1-pyrimidin-5-ylpiperidin-4-yl)-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile.

Molecular Properties

• Compound Name: 3-[5-[(4S,5S)-2-amino-1,4-dimethyl-5-[2-(4-methylpiperazin-1-yl)ethyl]-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;3-[5-[(4S,5R)-2-amino-1,4-dimethyl-5-[2-(4-methylpiperazin-1-yl)ethyl]-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;5-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-2,4-difluorothiophen-3-yl]-2-fluorobenzonitrile;3-[5-[(4S,5S)-2-amino-1,4-dimethyl-6-oxo-5-(1-pyrimidin-5-ylpiperidin-4-yl)-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile
• PubChem CID: 162069765
• Molecular Formula: C91H100F3N23O4S4
• Molecular Weight: 1765.22 g/mol
• Exact Mass: 1763.72
• IUPAC Name: 3-[5-[(4S,5S)-2-amino-1,4-dimethyl-5-[2-(4-methylpiperazin-1-yl)ethyl]-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;3-[5-[(4S,5R)-2-amino-1,4-dimethyl-5-[2-(4-methylpiperazin-1-yl)ethyl]-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;5-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-2,4-difluorothiophen-3-yl]-2-fluorobenzonitrile;3-[5-[(4S,5S)-2-amino-1,4-dimethyl-6-oxo-5-(1-pyrimidin-5-ylpiperidin-4-yl)-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile
• SMILES: CN1C(=O)C[C@@](C)(c2sc(F)c(-c3ccc(F)c(C#N)c3)c2F)N=C1N.CN1C(=O)[C@@H](C2CCN(c3cncnc3)CC2)[C@@](C)(c2cc(-c3cccc(C#N)c3)cs2)N=C1N.CN1CCN(CC[C@@H]2C(=O)N(C)C(N)=N[C@]2(C)c2cc(-c3cccc(C#N)c3)cs2)CC1.CN1CCN(CC[C@H]2C(=O)N(C)C(N)=N[C@]2(C)c2cc(-c3cccc(C#N)c3)cs2)CC1
• InChI: InChI=1S/C26H27N7OS.2C24H30N6OS.C17H13F3N4OS/c1-26(22-11-20(15-35-22)19-5-3-4-17(10-19)12-27)23(24(34)32(2)25(28)31-26)18-6-8-33(9-7-18)21-13-29-16-30-14-21;2*1-24(21-14-19(16-32-21)18-6-4-5-17(13-18)15-25)20(22(31)29(3)23(26)27-24)7-8-30-11-9-28(2)10-12-30;1-17(6-11(25)24(2)16(22)23-17)14-13(19)12(15(20)26-14)8-3-4-10(18)9(5-8)7-21/h3-5,10-11,13-16,18,23H,6-9H2,1-2H3,(H2,28,31);2*4-6,13-14,16,20H,7-12H2,1-3H3,(H2,26,27);3-5H,6H2,1-2H3,(H2,22,23)/t23-,26-;20-,24+;20-,24-;17-/m1100/s1
• InChIKey: ZAXOUJXQECNADT-UPMWYHEUSA-N
• XLogP: 11.79
• TPSA: 371.90 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 27
• Rotatable Bonds: 16
• Heavy Atoms: 125
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1765.22
LogP ≤ 5	11.79
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	27

Frequently Asked Questions

What is the IUPAC name of 3-[5-[(4S,5S)-2-amino-1,4-dimethyl-5-[2-(4-methylpiperazin-1-yl)ethyl]-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;3-[5-[(4S,5R)-2-amino-1,4-dimethyl-5-[2-(4-methylpiperazin-1-yl)ethyl]-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;5-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-2,4-difluorothiophen-3-yl]-2-fluorobenzonitrile;3-[5-[(4S,5S)-2-amino-1,4-dimethyl-6-oxo-5-(1-pyrimidin-5-ylpiperidin-4-yl)-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile?

The IUPAC name of 3-[5-[(4S,5S)-2-amino-1,4-dimethyl-5-[2-(4-methylpiperazin-1-yl)ethyl]-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;3-[5-[(4S,5R)-2-amino-1,4-dimethyl-5-[2-(4-methylpiperazin-1-yl)ethyl]-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;5-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-2,4-difluorothiophen-3-yl]-2-fluorobenzonitrile;3-[5-[(4S,5S)-2-amino-1,4-dimethyl-6-oxo-5-(1-pyrimidin-5-ylpiperidin-4-yl)-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile (CID 162069765) is 3-[5-[(4S,5S)-2-amino-1,4-dimethyl-5-[2-(4-methylpiperazin-1-yl)ethyl]-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;3-[5-[(4S,5R)-2-amino-1,4-dimethyl-5-[2-(4-methylpiperazin-1-yl)ethyl]-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;5-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-2,4-difluorothiophen-3-yl]-2-fluorobenzonitrile;3-[5-[(4S,5S)-2-amino-1,4-dimethyl-6-oxo-5-(1-pyrimidin-5-ylpiperidin-4-yl)-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile.

What is the SMILES notation for 3-[5-[(4S,5S)-2-amino-1,4-dimethyl-5-[2-(4-methylpiperazin-1-yl)ethyl]-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;3-[5-[(4S,5R)-2-amino-1,4-dimethyl-5-[2-(4-methylpiperazin-1-yl)ethyl]-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;5-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-2,4-difluorothiophen-3-yl]-2-fluorobenzonitrile;3-[5-[(4S,5S)-2-amino-1,4-dimethyl-6-oxo-5-(1-pyrimidin-5-ylpiperidin-4-yl)-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile?

The canonical SMILES for 3-[5-[(4S,5S)-2-amino-1,4-dimethyl-5-[2-(4-methylpiperazin-1-yl)ethyl]-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;3-[5-[(4S,5R)-2-amino-1,4-dimethyl-5-[2-(4-methylpiperazin-1-yl)ethyl]-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;5-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-2,4-difluorothiophen-3-yl]-2-fluorobenzonitrile;3-[5-[(4S,5S)-2-amino-1,4-dimethyl-6-oxo-5-(1-pyrimidin-5-ylpiperidin-4-yl)-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile is CN1C(=O)C[C@@](C)(c2sc(F)c(-c3ccc(F)c(C#N)c3)c2F)N=C1N.CN1C(=O)[C@@H](C2CCN(c3cncnc3)CC2)[C@@](C)(c2cc(-c3cccc(C#N)c3)cs2)N=C1N.CN1CCN(CC[C@@H]2C(=O)N(C)C(N)=N[C@]2(C)c2cc(-c3cccc(C#N)c3)cs2)CC1.CN1CCN(CC[C@H]2C(=O)N(C)C(N)=N[C@]2(C)c2cc(-c3cccc(C#N)c3)cs2)CC1.

What is the InChIKey of 3-[5-[(4S,5S)-2-amino-1,4-dimethyl-5-[2-(4-methylpiperazin-1-yl)ethyl]-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;3-[5-[(4S,5R)-2-amino-1,4-dimethyl-5-[2-(4-methylpiperazin-1-yl)ethyl]-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;5-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-2,4-difluorothiophen-3-yl]-2-fluorobenzonitrile;3-[5-[(4S,5S)-2-amino-1,4-dimethyl-6-oxo-5-(1-pyrimidin-5-ylpiperidin-4-yl)-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile?

The InChIKey is ZAXOUJXQECNADT-UPMWYHEUSA-N. The full InChI is InChI=1S/C26H27N7OS.2C24H30N6OS.C17H13F3N4OS/c1-26(22-11-20(15-35-22)19-5-3-4-17(10-19)12-27)23(24(34)32(2)25(28)31-26)18-6-8-33(9-7-18)21-13-29-16-30-14-21;2*1-24(21-14-19(16-32-21)18-6-4-5-17(13-18)15-25)20(22(31)29(3)23(26)27-24)7-8-30-11-9-28(2)10-12-30;1-17(6-11(25)24(2)16(22)23-17)14-13(19)12(15(20)26-14)8-3-4-10(18)9(5-8)7-21/h3-5,10-11,13-16,18,23H,6-9H2,1-2H3,(H2,28,31);2*4-6,13-14,16,20H,7-12H2,1-3H3,(H2,26,27);3-5H,6H2,1-2H3,(H2,22,23)/t23-,26-;20-,24+;20-,24-;17-/m1100/s1.

What are the key properties of 3-[5-[(4S,5S)-2-amino-1,4-dimethyl-5-[2-(4-methylpiperazin-1-yl)ethyl]-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;3-[5-[(4S,5R)-2-amino-1,4-dimethyl-5-[2-(4-methylpiperazin-1-yl)ethyl]-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;5-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-2,4-difluorothiophen-3-yl]-2-fluorobenzonitrile;3-[5-[(4S,5S)-2-amino-1,4-dimethyl-6-oxo-5-(1-pyrimidin-5-ylpiperidin-4-yl)-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile?

3-[5-[(4S,5S)-2-amino-1,4-dimethyl-5-[2-(4-methylpiperazin-1-yl)ethyl]-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;3-[5-[(4S,5R)-2-amino-1,4-dimethyl-5-[2-(4-methylpiperazin-1-yl)ethyl]-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;5-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-2,4-difluorothiophen-3-yl]-2-fluorobenzonitrile;3-[5-[(4S,5S)-2-amino-1,4-dimethyl-6-oxo-5-(1-pyrimidin-5-ylpiperidin-4-yl)-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile has a molecular weight of 1765.22 g/mol, XLogP of 11.79, 16 rotatable bonds, 4 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-[(4S,5S)-2-amino-1,4-dimethyl-5-[2-(4-methylpiperazin-1-yl)ethyl]-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;3-[5-[(4S,5R)-2-amino-1,4-dimethyl-5-[2-(4-methylpiperazin-1-yl)ethyl]-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;5-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-2,4-difluorothiophen-3-yl]-2-fluorobenzonitrile;3-[5-[(4S,5S)-2-amino-1,4-dimethyl-6-oxo-5-(1-pyrimidin-5-ylpiperidin-4-yl)-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile is sourced from PubChem (CID 162069765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).