(2R)-2-[[2-[4-[4-(1-methoxyethenyl)phenyl]piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-3-methylbutan-1-ol;(2R)-2-[[2-[4-(4-methoxyphenyl)piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-3-methylbutan-1-ol;methyl 3-[1-[4-[[(2R)-1-hydroxy-3-methylbutan-2-yl]amino]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]benzoate;(2R)-3-methyl-2-[[2-[4-(5-methyl-1,3-benzothiazol-2-yl)piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]butan-1-ol

C96H129N17O12S5 — CID 123676625

About (2R)-2-[[2-[4-[4-(1-methoxyethenyl)phenyl]piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-3-methylbutan-1-ol;(2R)-2-[[2-[4-(4-methoxyphenyl)piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-3-methylbutan-1-ol;methyl 3-[1-[4-[[(2R)-1-hydroxy-3-methylbutan-2-yl]amino]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]benzoate;(2R)-3-methyl-2-[[2-[4-(5-methyl-1,3-benzothiazol-2-yl)piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]butan-1-ol

(2R)-2-[[2-[4-[4-(1-methoxyethenyl)phenyl]piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-3-methylbutan-1-ol;(2R)-2-[[2-[4-(4-methoxyphenyl)piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-3-methylbutan-1-ol;methyl 3-[1-[4-[[(2R)-1-hydroxy-3-methylbutan-2-yl]amino]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]benzoate;(2R)-3-methyl-2-[[2-[4-(5-methyl-1,3-benzothiazol-2-yl)piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]butan-1-ol (PubChem CID 123676625) has the molecular formula C96H129N17O12S5 and a molecular weight of 1873.53 g/mol. Its IUPAC name is (2R)-2-[[2-[4-[4-(1-methoxyethenyl)phenyl]piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-3-methylbutan-1-ol;(2R)-2-[[2-[4-(4-methoxyphenyl)piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-3-methylbutan-1-ol;methyl 3-[1-[4-[[(2R)-1-hydroxy-3-methylbutan-2-yl]amino]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]benzoate;(2R)-3-methyl-2-[[2-[4-(5-methyl-1,3-benzothiazol-2-yl)piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]butan-1-ol.

Molecular Properties

• Compound Name: (2R)-2-[[2-[4-[4-(1-methoxyethenyl)phenyl]piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-3-methylbutan-1-ol;(2R)-2-[[2-[4-(4-methoxyphenyl)piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-3-methylbutan-1-ol;methyl 3-[1-[4-[[(2R)-1-hydroxy-3-methylbutan-2-yl]amino]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]benzoate;(2R)-3-methyl-2-[[2-[4-(5-methyl-1,3-benzothiazol-2-yl)piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]butan-1-ol
• PubChem CID: 123676625
• Molecular Formula: C96H129N17O12S5
• Molecular Weight: 1873.53 g/mol
• Exact Mass: 1871.86
• IUPAC Name: (2R)-2-[[2-[4-[4-(1-methoxyethenyl)phenyl]piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-3-methylbutan-1-ol;(2R)-2-[[2-[4-(4-methoxyphenyl)piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-3-methylbutan-1-ol;methyl 3-[1-[4-[[(2R)-1-hydroxy-3-methylbutan-2-yl]amino]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]benzoate;(2R)-3-methyl-2-[[2-[4-(5-methyl-1,3-benzothiazol-2-yl)piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]butan-1-ol
• SMILES: C=C(OC)c1ccc(C2CCN(c3nc4c(c(N[C@@H](CO)C(C)C)n3)S(=O)CC4)CC2)cc1.COC(=O)c1cccc(C2CCN(c3nc4c(c(N[C@@H](CO)C(C)C)n3)S(=O)CC4)CC2)c1.COc1ccc(C2CCN(c3nc4c(c(N[C@@H](CO)C(C)C)n3)S(=O)CC4)CC2)cc1.Cc1ccc2sc(C3CCN(c4nc5c(c(N[C@@H](CO)C(C)C)n4)S(=O)CC5)CC3)nc2c1
• InChI: InChI=1S/C25H34N4O3S.C24H31N5O2S2.C24H32N4O4S.C23H32N4O3S/c1-16(2)22(15-30)26-24-23-21(11-14-33(23)31)27-25(28-24)29-12-9-20(10-13-29)19-7-5-18(6-8-19)17(3)32-4;1-14(2)19(13-30)25-22-21-17(8-11-33(21)31)27-24(28-22)29-9-6-16(7-10-29)23-26-18-12-15(3)4-5-20(18)32-23;1-15(2)20(14-29)25-22-21-19(9-12-33(21)31)26-24(27-22)28-10-7-16(8-11-28)17-5-4-6-18(13-17)23(30)32-3;1-15(2)20(14-28)24-22-21-19(10-13-31(21)29)25-23(26-22)27-11-8-17(9-12-27)16-4-6-18(30-3)7-5-16/h5-8,16,20,22,30H,3,9-15H2,1-2,4H3,(H,26,27,28);4-5,12,14,16,19,30H,6-11,13H2,1-3H3,(H,25,27,28);4-6,13,15-16,20,29H,7-12,14H2,1-3H3,(H,25,26,27);4-7,15,17,20,28H,8-14H2,1-3H3,(H,24,25,26)/t22-,33?;19-,33?;20-,33?;20-,31?/m0000/s1
• InChIKey: WGXREFZPQOEVGM-XBHLRTCXSA-N
• XLogP: 13.14
• TPSA: 371.05 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 30
• Rotatable Bonds: 28
• Heavy Atoms: 130
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1873.53
LogP ≤ 5	13.14
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	30

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[2-[4-[4-(1-methoxyethenyl)phenyl]piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-3-methylbutan-1-ol;(2R)-2-[[2-[4-(4-methoxyphenyl)piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-3-methylbutan-1-ol;methyl 3-[1-[4-[[(2R)-1-hydroxy-3-methylbutan-2-yl]amino]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]benzoate;(2R)-3-methyl-2-[[2-[4-(5-methyl-1,3-benzothiazol-2-yl)piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]butan-1-ol?

The IUPAC name of (2R)-2-[[2-[4-[4-(1-methoxyethenyl)phenyl]piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-3-methylbutan-1-ol;(2R)-2-[[2-[4-(4-methoxyphenyl)piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-3-methylbutan-1-ol;methyl 3-[1-[4-[[(2R)-1-hydroxy-3-methylbutan-2-yl]amino]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]benzoate;(2R)-3-methyl-2-[[2-[4-(5-methyl-1,3-benzothiazol-2-yl)piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]butan-1-ol (CID 123676625) is (2R)-2-[[2-[4-[4-(1-methoxyethenyl)phenyl]piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-3-methylbutan-1-ol;(2R)-2-[[2-[4-(4-methoxyphenyl)piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-3-methylbutan-1-ol;methyl 3-[1-[4-[[(2R)-1-hydroxy-3-methylbutan-2-yl]amino]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]benzoate;(2R)-3-methyl-2-[[2-[4-(5-methyl-1,3-benzothiazol-2-yl)piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]butan-1-ol.

What is the SMILES notation for (2R)-2-[[2-[4-[4-(1-methoxyethenyl)phenyl]piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-3-methylbutan-1-ol;(2R)-2-[[2-[4-(4-methoxyphenyl)piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-3-methylbutan-1-ol;methyl 3-[1-[4-[[(2R)-1-hydroxy-3-methylbutan-2-yl]amino]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]benzoate;(2R)-3-methyl-2-[[2-[4-(5-methyl-1,3-benzothiazol-2-yl)piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]butan-1-ol?

The canonical SMILES for (2R)-2-[[2-[4-[4-(1-methoxyethenyl)phenyl]piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-3-methylbutan-1-ol;(2R)-2-[[2-[4-(4-methoxyphenyl)piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-3-methylbutan-1-ol;methyl 3-[1-[4-[[(2R)-1-hydroxy-3-methylbutan-2-yl]amino]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]benzoate;(2R)-3-methyl-2-[[2-[4-(5-methyl-1,3-benzothiazol-2-yl)piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]butan-1-ol is C=C(OC)c1ccc(C2CCN(c3nc4c(c(N[C@@H](CO)C(C)C)n3)S(=O)CC4)CC2)cc1.COC(=O)c1cccc(C2CCN(c3nc4c(c(N[C@@H](CO)C(C)C)n3)S(=O)CC4)CC2)c1.COc1ccc(C2CCN(c3nc4c(c(N[C@@H](CO)C(C)C)n3)S(=O)CC4)CC2)cc1.Cc1ccc2sc(C3CCN(c4nc5c(c(N[C@@H](CO)C(C)C)n4)S(=O)CC5)CC3)nc2c1.

What is the InChIKey of (2R)-2-[[2-[4-[4-(1-methoxyethenyl)phenyl]piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-3-methylbutan-1-ol;(2R)-2-[[2-[4-(4-methoxyphenyl)piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-3-methylbutan-1-ol;methyl 3-[1-[4-[[(2R)-1-hydroxy-3-methylbutan-2-yl]amino]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]benzoate;(2R)-3-methyl-2-[[2-[4-(5-methyl-1,3-benzothiazol-2-yl)piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]butan-1-ol?

The InChIKey is WGXREFZPQOEVGM-XBHLRTCXSA-N. The full InChI is InChI=1S/C25H34N4O3S.C24H31N5O2S2.C24H32N4O4S.C23H32N4O3S/c1-16(2)22(15-30)26-24-23-21(11-14-33(23)31)27-25(28-24)29-12-9-20(10-13-29)19-7-5-18(6-8-19)17(3)32-4;1-14(2)19(13-30)25-22-21-17(8-11-33(21)31)27-24(28-22)29-9-6-16(7-10-29)23-26-18-12-15(3)4-5-20(18)32-23;1-15(2)20(14-29)25-22-21-19(9-12-33(21)31)26-24(27-22)28-10-7-16(8-11-28)17-5-4-6-18(13-17)23(30)32-3;1-15(2)20(14-28)24-22-21-19(10-13-31(21)29)25-23(26-22)27-11-8-17(9-12-27)16-4-6-18(30-3)7-5-16/h5-8,16,20,22,30H,3,9-15H2,1-2,4H3,(H,26,27,28);4-5,12,14,16,19,30H,6-11,13H2,1-3H3,(H,25,27,28);4-6,13,15-16,20,29H,7-12,14H2,1-3H3,(H,25,26,27);4-7,15,17,20,28H,8-14H2,1-3H3,(H,24,25,26)/t22-,33?;19-,33?;20-,33?;20-,31?/m0000/s1.

What are the key properties of (2R)-2-[[2-[4-[4-(1-methoxyethenyl)phenyl]piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-3-methylbutan-1-ol;(2R)-2-[[2-[4-(4-methoxyphenyl)piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-3-methylbutan-1-ol;methyl 3-[1-[4-[[(2R)-1-hydroxy-3-methylbutan-2-yl]amino]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]benzoate;(2R)-3-methyl-2-[[2-[4-(5-methyl-1,3-benzothiazol-2-yl)piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]butan-1-ol?

(2R)-2-[[2-[4-[4-(1-methoxyethenyl)phenyl]piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-3-methylbutan-1-ol;(2R)-2-[[2-[4-(4-methoxyphenyl)piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-3-methylbutan-1-ol;methyl 3-[1-[4-[[(2R)-1-hydroxy-3-methylbutan-2-yl]amino]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]benzoate;(2R)-3-methyl-2-[[2-[4-(5-methyl-1,3-benzothiazol-2-yl)piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]butan-1-ol has a molecular weight of 1873.53 g/mol, XLogP of 13.14, 28 rotatable bonds, 8 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[[2-[4-[4-(1-methoxyethenyl)phenyl]piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-3-methylbutan-1-ol;(2R)-2-[[2-[4-(4-methoxyphenyl)piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-3-methylbutan-1-ol;methyl 3-[1-[4-[[(2R)-1-hydroxy-3-methylbutan-2-yl]amino]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]benzoate;(2R)-3-methyl-2-[[2-[4-(5-methyl-1,3-benzothiazol-2-yl)piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]butan-1-ol is sourced from PubChem (CID 123676625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).