(5S)-1-[(4-fluorophenyl)methyl]-5-[[2-[4-(4-methylphenyl)piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]piperidin-2-one;2-[4-(1-methylbenzimidazol-2-yl)piperidin-1-yl]-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine;2-[4-(6-methyl-1H-benzimidazol-2-yl)piperidin-1-yl]-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine;N-(oxan-4-yl)-5-oxo-2-[4-(7H-purin-8-yl)piperidin-1-yl]-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine

C99H120FN25O8S4 — CID 123263067

About (5S)-1-[(4-fluorophenyl)methyl]-5-[[2-[4-(4-methylphenyl)piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]piperidin-2-one;2-[4-(1-methylbenzimidazol-2-yl)piperidin-1-yl]-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine;2-[4-(6-methyl-1H-benzimidazol-2-yl)piperidin-1-yl]-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine;N-(oxan-4-yl)-5-oxo-2-[4-(7H-purin-8-yl)piperidin-1-yl]-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine

(5S)-1-[(4-fluorophenyl)methyl]-5-[[2-[4-(4-methylphenyl)piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]piperidin-2-one;2-[4-(1-methylbenzimidazol-2-yl)piperidin-1-yl]-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine;2-[4-(6-methyl-1H-benzimidazol-2-yl)piperidin-1-yl]-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine;N-(oxan-4-yl)-5-oxo-2-[4-(7H-purin-8-yl)piperidin-1-yl]-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine (PubChem CID 123263067) has the molecular formula C99H120FN25O8S4 and a molecular weight of 1935.48 g/mol. Its IUPAC name is (5S)-1-[(4-fluorophenyl)methyl]-5-[[2-[4-(4-methylphenyl)piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]piperidin-2-one;2-[4-(1-methylbenzimidazol-2-yl)piperidin-1-yl]-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine;2-[4-(6-methyl-1H-benzimidazol-2-yl)piperidin-1-yl]-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine;N-(oxan-4-yl)-5-oxo-2-[4-(7H-purin-8-yl)piperidin-1-yl]-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine.

Molecular Properties

• Compound Name: (5S)-1-[(4-fluorophenyl)methyl]-5-[[2-[4-(4-methylphenyl)piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]piperidin-2-one;2-[4-(1-methylbenzimidazol-2-yl)piperidin-1-yl]-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine;2-[4-(6-methyl-1H-benzimidazol-2-yl)piperidin-1-yl]-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine;N-(oxan-4-yl)-5-oxo-2-[4-(7H-purin-8-yl)piperidin-1-yl]-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine
• PubChem CID: 123263067
• Molecular Formula: C99H120FN25O8S4
• Molecular Weight: 1935.48 g/mol
• Exact Mass: 1933.86
• IUPAC Name: (5S)-1-[(4-fluorophenyl)methyl]-5-[[2-[4-(4-methylphenyl)piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]piperidin-2-one;2-[4-(1-methylbenzimidazol-2-yl)piperidin-1-yl]-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine;2-[4-(6-methyl-1H-benzimidazol-2-yl)piperidin-1-yl]-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine;N-(oxan-4-yl)-5-oxo-2-[4-(7H-purin-8-yl)piperidin-1-yl]-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine
• SMILES: Cc1ccc(C2CCN(c3nc4c(c(N[C@H]5CCC(=O)N(Cc6ccc(F)cc6)C5)n3)S(=O)CC4)CC2)cc1.Cc1ccc2nc(C3CCN(c4nc5c(c(NC6CCOCC6)n4)S(=O)CC5)CC3)[nH]c2c1.Cn1c(C2CCN(c3nc4c(c(NC5CCOCC5)n3)S(=O)CC4)CC2)nc2ccccc21.O=S1CCc2nc(N3CCC(c4nc5ncncc5[nH]4)CC3)nc(NC3CCOCC3)c21
• InChI: InChI=1S/C30H34FN5O2S.2C24H30N6O2S.C21H26N8O2S/c1-20-2-6-22(7-3-20)23-12-15-35(16-13-23)30-33-26-14-17-39(38)28(26)29(34-30)32-25-10-11-27(37)36(19-25)18-21-4-8-24(31)9-5-21;1-15-2-3-18-20(14-15)27-22(26-18)16-4-9-30(10-5-16)24-28-19-8-13-33(31)21(19)23(29-24)25-17-6-11-32-12-7-17;1-29-20-5-3-2-4-18(20)26-23(29)16-6-11-30(12-7-16)24-27-19-10-15-33(31)21(19)22(28-24)25-17-8-13-32-14-9-17;30-32-10-5-15-17(32)20(24-14-3-8-31-9-4-14)28-21(26-15)29-6-1-13(2-7-29)18-25-16-11-22-12-23-19(16)27-18/h2-9,23,25H,10-19H2,1H3,(H,32,33,34);2-3,14,16-17H,4-13H2,1H3,(H,26,27)(H,25,28,29);2-5,16-17H,6-15H2,1H3,(H,25,27,28);11-14H,1-10H2,(H,24,26,28)(H,22,23,25,27)/t25-,39?;;;/m0.../s1
• InChIKey: PXSMLQWLDPVDDT-FRMFQKHCSA-N
• XLogP: 12.66
• TPSA: 381.44 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 30
• Rotatable Bonds: 18
• Heavy Atoms: 137
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1935.48
LogP ≤ 5	12.66
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	30

Frequently Asked Questions

What is the IUPAC name of (5S)-1-[(4-fluorophenyl)methyl]-5-[[2-[4-(4-methylphenyl)piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]piperidin-2-one;2-[4-(1-methylbenzimidazol-2-yl)piperidin-1-yl]-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine;2-[4-(6-methyl-1H-benzimidazol-2-yl)piperidin-1-yl]-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine;N-(oxan-4-yl)-5-oxo-2-[4-(7H-purin-8-yl)piperidin-1-yl]-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine?

The IUPAC name of (5S)-1-[(4-fluorophenyl)methyl]-5-[[2-[4-(4-methylphenyl)piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]piperidin-2-one;2-[4-(1-methylbenzimidazol-2-yl)piperidin-1-yl]-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine;2-[4-(6-methyl-1H-benzimidazol-2-yl)piperidin-1-yl]-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine;N-(oxan-4-yl)-5-oxo-2-[4-(7H-purin-8-yl)piperidin-1-yl]-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine (CID 123263067) is (5S)-1-[(4-fluorophenyl)methyl]-5-[[2-[4-(4-methylphenyl)piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]piperidin-2-one;2-[4-(1-methylbenzimidazol-2-yl)piperidin-1-yl]-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine;2-[4-(6-methyl-1H-benzimidazol-2-yl)piperidin-1-yl]-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine;N-(oxan-4-yl)-5-oxo-2-[4-(7H-purin-8-yl)piperidin-1-yl]-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine.

What is the SMILES notation for (5S)-1-[(4-fluorophenyl)methyl]-5-[[2-[4-(4-methylphenyl)piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]piperidin-2-one;2-[4-(1-methylbenzimidazol-2-yl)piperidin-1-yl]-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine;2-[4-(6-methyl-1H-benzimidazol-2-yl)piperidin-1-yl]-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine;N-(oxan-4-yl)-5-oxo-2-[4-(7H-purin-8-yl)piperidin-1-yl]-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine?

The canonical SMILES for (5S)-1-[(4-fluorophenyl)methyl]-5-[[2-[4-(4-methylphenyl)piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]piperidin-2-one;2-[4-(1-methylbenzimidazol-2-yl)piperidin-1-yl]-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine;2-[4-(6-methyl-1H-benzimidazol-2-yl)piperidin-1-yl]-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine;N-(oxan-4-yl)-5-oxo-2-[4-(7H-purin-8-yl)piperidin-1-yl]-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine is Cc1ccc(C2CCN(c3nc4c(c(N[C@H]5CCC(=O)N(Cc6ccc(F)cc6)C5)n3)S(=O)CC4)CC2)cc1.Cc1ccc2nc(C3CCN(c4nc5c(c(NC6CCOCC6)n4)S(=O)CC5)CC3)[nH]c2c1.Cn1c(C2CCN(c3nc4c(c(NC5CCOCC5)n3)S(=O)CC4)CC2)nc2ccccc21.O=S1CCc2nc(N3CCC(c4nc5ncncc5[nH]4)CC3)nc(NC3CCOCC3)c21.

What is the InChIKey of (5S)-1-[(4-fluorophenyl)methyl]-5-[[2-[4-(4-methylphenyl)piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]piperidin-2-one;2-[4-(1-methylbenzimidazol-2-yl)piperidin-1-yl]-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine;2-[4-(6-methyl-1H-benzimidazol-2-yl)piperidin-1-yl]-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine;N-(oxan-4-yl)-5-oxo-2-[4-(7H-purin-8-yl)piperidin-1-yl]-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine?

The InChIKey is PXSMLQWLDPVDDT-FRMFQKHCSA-N. The full InChI is InChI=1S/C30H34FN5O2S.2C24H30N6O2S.C21H26N8O2S/c1-20-2-6-22(7-3-20)23-12-15-35(16-13-23)30-33-26-14-17-39(38)28(26)29(34-30)32-25-10-11-27(37)36(19-25)18-21-4-8-24(31)9-5-21;1-15-2-3-18-20(14-15)27-22(26-18)16-4-9-30(10-5-16)24-28-19-8-13-33(31)21(19)23(29-24)25-17-6-11-32-12-7-17;1-29-20-5-3-2-4-18(20)26-23(29)16-6-11-30(12-7-16)24-27-19-10-15-33(31)21(19)22(28-24)25-17-8-13-32-14-9-17;30-32-10-5-15-17(32)20(24-14-3-8-31-9-4-14)28-21(26-15)29-6-1-13(2-7-29)18-25-16-11-22-12-23-19(16)27-18/h2-9,23,25H,10-19H2,1H3,(H,32,33,34);2-3,14,16-17H,4-13H2,1H3,(H,26,27)(H,25,28,29);2-5,16-17H,6-15H2,1H3,(H,25,27,28);11-14H,1-10H2,(H,24,26,28)(H,22,23,25,27)/t25-,39?;;;/m0.../s1.

What are the key properties of (5S)-1-[(4-fluorophenyl)methyl]-5-[[2-[4-(4-methylphenyl)piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]piperidin-2-one;2-[4-(1-methylbenzimidazol-2-yl)piperidin-1-yl]-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine;2-[4-(6-methyl-1H-benzimidazol-2-yl)piperidin-1-yl]-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine;N-(oxan-4-yl)-5-oxo-2-[4-(7H-purin-8-yl)piperidin-1-yl]-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine?

(5S)-1-[(4-fluorophenyl)methyl]-5-[[2-[4-(4-methylphenyl)piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]piperidin-2-one;2-[4-(1-methylbenzimidazol-2-yl)piperidin-1-yl]-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine;2-[4-(6-methyl-1H-benzimidazol-2-yl)piperidin-1-yl]-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine;N-(oxan-4-yl)-5-oxo-2-[4-(7H-purin-8-yl)piperidin-1-yl]-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine has a molecular weight of 1935.48 g/mol, XLogP of 12.66, 18 rotatable bonds, 6 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for (5S)-1-[(4-fluorophenyl)methyl]-5-[[2-[4-(4-methylphenyl)piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]piperidin-2-one;2-[4-(1-methylbenzimidazol-2-yl)piperidin-1-yl]-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine;2-[4-(6-methyl-1H-benzimidazol-2-yl)piperidin-1-yl]-N-(oxan-4-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine;N-(oxan-4-yl)-5-oxo-2-[4-(7H-purin-8-yl)piperidin-1-yl]-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine is sourced from PubChem (CID 123263067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).