(1R)-1-(4-fluorophenyl)-2-methyl-1-[[2-[4-(4-methylphenyl)piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]propan-2-ol

C28H33FN4O2S — CID 58117576

About (1R)-1-(4-fluorophenyl)-2-methyl-1-[[2-[4-(4-methylphenyl)piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]propan-2-ol

(1R)-1-(4-fluorophenyl)-2-methyl-1-[[2-[4-(4-methylphenyl)piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]propan-2-ol (PubChem CID 58117576) has the molecular formula C28H33FN4O2S and a molecular weight of 508.66 g/mol. Its IUPAC name is (1R)-1-(4-fluorophenyl)-2-methyl-1-[[2-[4-(4-methylphenyl)piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]propan-2-ol.

Molecular Properties

• Compound Name: (1R)-1-(4-fluorophenyl)-2-methyl-1-[[2-[4-(4-methylphenyl)piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]propan-2-ol
• PubChem CID: 58117576
• Molecular Formula: C28H33FN4O2S
• Molecular Weight: 508.66 g/mol
• Exact Mass: 508.23
• IUPAC Name: (1R)-1-(4-fluorophenyl)-2-methyl-1-[[2-[4-(4-methylphenyl)piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]propan-2-ol
• SMILES: Cc1ccc(C2CCN(c3nc4c(c(N[C@H](c5ccc(F)cc5)C(C)(C)O)n3)S(=O)CC4)CC2)cc1
• InChI: InChI=1S/C28H33FN4O2S/c1-18-4-6-19(7-5-18)20-12-15-33(16-13-20)27-30-23-14-17-36(35)24(23)26(32-27)31-25(28(2,3)34)21-8-10-22(29)11-9-21/h4-11,20,25,34H,12-17H2,1-3H3,(H,30,31,32)/t25-,36?/m1/s1
• InChIKey: OMGNJAVWLHMZHK-NNHKGWTCSA-N
• XLogP: 4.90
• TPSA: 78.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.66
LogP ≤ 5	4.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (1R)-1-(4-fluorophenyl)-2-methyl-1-[[2-[4-(4-methylphenyl)piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]propan-2-ol?

The IUPAC name of (1R)-1-(4-fluorophenyl)-2-methyl-1-[[2-[4-(4-methylphenyl)piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]propan-2-ol (CID 58117576) is (1R)-1-(4-fluorophenyl)-2-methyl-1-[[2-[4-(4-methylphenyl)piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]propan-2-ol.

What is the SMILES notation for (1R)-1-(4-fluorophenyl)-2-methyl-1-[[2-[4-(4-methylphenyl)piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]propan-2-ol?

The canonical SMILES for (1R)-1-(4-fluorophenyl)-2-methyl-1-[[2-[4-(4-methylphenyl)piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]propan-2-ol is Cc1ccc(C2CCN(c3nc4c(c(N[C@H](c5ccc(F)cc5)C(C)(C)O)n3)S(=O)CC4)CC2)cc1.

What is the InChIKey of (1R)-1-(4-fluorophenyl)-2-methyl-1-[[2-[4-(4-methylphenyl)piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]propan-2-ol?

The InChIKey is OMGNJAVWLHMZHK-NNHKGWTCSA-N. The full InChI is InChI=1S/C28H33FN4O2S/c1-18-4-6-19(7-5-18)20-12-15-33(16-13-20)27-30-23-14-17-36(35)24(23)26(32-27)31-25(28(2,3)34)21-8-10-22(29)11-9-21/h4-11,20,25,34H,12-17H2,1-3H3,(H,30,31,32)/t25-,36?/m1/s1.

What are the key properties of (1R)-1-(4-fluorophenyl)-2-methyl-1-[[2-[4-(4-methylphenyl)piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]propan-2-ol?

(1R)-1-(4-fluorophenyl)-2-methyl-1-[[2-[4-(4-methylphenyl)piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]propan-2-ol has a molecular weight of 508.66 g/mol, XLogP of 4.90, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (1R)-1-(4-fluorophenyl)-2-methyl-1-[[2-[4-(4-methylphenyl)piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]propan-2-ol is sourced from PubChem (CID 58117576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).