4-[7-[[4-(3,3-difluoroazetidin-1-yl)piperidin-1-yl]methyl]-4-(6-methoxy-5-methyl-3-pyridinyl)-6-methylthieno[3,2-d]pyrimidin-2-yl]morpholine

C27H34F2N6O2S — CID 135295453

About 4-[7-[[4-(3,3-difluoroazetidin-1-yl)piperidin-1-yl]methyl]-4-(6-methoxy-5-methyl-3-pyridinyl)-6-methylthieno[3,2-d]pyrimidin-2-yl]morpholine

4-[7-[[4-(3,3-difluoroazetidin-1-yl)piperidin-1-yl]methyl]-4-(6-methoxy-5-methyl-3-pyridinyl)-6-methylthieno[3,2-d]pyrimidin-2-yl]morpholine (PubChem CID 135295453) has the molecular formula C27H34F2N6O2S and a molecular weight of 544.67 g/mol. Its IUPAC name is 4-[7-[[4-(3,3-difluoroazetidin-1-yl)piperidin-1-yl]methyl]-4-(6-methoxy-5-methyl-3-pyridinyl)-6-methylthieno[3,2-d]pyrimidin-2-yl]morpholine.

Molecular Properties

• Compound Name: 4-[7-[[4-(3,3-difluoroazetidin-1-yl)piperidin-1-yl]methyl]-4-(6-methoxy-5-methyl-3-pyridinyl)-6-methylthieno[3,2-d]pyrimidin-2-yl]morpholine
• PubChem CID: 135295453
• Molecular Formula: C27H34F2N6O2S
• Molecular Weight: 544.67 g/mol
• Exact Mass: 544.24
• IUPAC Name: 4-[7-[[4-(3,3-difluoroazetidin-1-yl)piperidin-1-yl]methyl]-4-(6-methoxy-5-methyl-3-pyridinyl)-6-methylthieno[3,2-d]pyrimidin-2-yl]morpholine
• SMILES: COc1ncc(-c2nc(N3CCOCC3)nc3c(CN4CCC(N5CC(F)(F)C5)CC4)c(C)sc23)cc1C
• InChI: InChI=1S/C27H34F2N6O2S/c1-17-12-19(13-30-25(17)36-3)22-24-23(32-26(31-22)34-8-10-37-11-9-34)21(18(2)38-24)14-33-6-4-20(5-7-33)35-15-27(28,29)16-35/h12-13,20H,4-11,14-16H2,1-3H3
• InChIKey: BNURHMMWZQOQMO-UHFFFAOYSA-N
• XLogP: 4.13
• TPSA: 66.85 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.67
LogP ≤ 5	4.13
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 4-[7-[[4-(3,3-difluoroazetidin-1-yl)piperidin-1-yl]methyl]-4-(6-methoxy-5-methyl-3-pyridinyl)-6-methylthieno[3,2-d]pyrimidin-2-yl]morpholine?

The IUPAC name of 4-[7-[[4-(3,3-difluoroazetidin-1-yl)piperidin-1-yl]methyl]-4-(6-methoxy-5-methyl-3-pyridinyl)-6-methylthieno[3,2-d]pyrimidin-2-yl]morpholine (CID 135295453) is 4-[7-[[4-(3,3-difluoroazetidin-1-yl)piperidin-1-yl]methyl]-4-(6-methoxy-5-methyl-3-pyridinyl)-6-methylthieno[3,2-d]pyrimidin-2-yl]morpholine.

What is the SMILES notation for 4-[7-[[4-(3,3-difluoroazetidin-1-yl)piperidin-1-yl]methyl]-4-(6-methoxy-5-methyl-3-pyridinyl)-6-methylthieno[3,2-d]pyrimidin-2-yl]morpholine?

The canonical SMILES for 4-[7-[[4-(3,3-difluoroazetidin-1-yl)piperidin-1-yl]methyl]-4-(6-methoxy-5-methyl-3-pyridinyl)-6-methylthieno[3,2-d]pyrimidin-2-yl]morpholine is COc1ncc(-c2nc(N3CCOCC3)nc3c(CN4CCC(N5CC(F)(F)C5)CC4)c(C)sc23)cc1C.

What is the InChIKey of 4-[7-[[4-(3,3-difluoroazetidin-1-yl)piperidin-1-yl]methyl]-4-(6-methoxy-5-methyl-3-pyridinyl)-6-methylthieno[3,2-d]pyrimidin-2-yl]morpholine?

The InChIKey is BNURHMMWZQOQMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34F2N6O2S/c1-17-12-19(13-30-25(17)36-3)22-24-23(32-26(31-22)34-8-10-37-11-9-34)21(18(2)38-24)14-33-6-4-20(5-7-33)35-15-27(28,29)16-35/h12-13,20H,4-11,14-16H2,1-3H3.

What are the key properties of 4-[7-[[4-(3,3-difluoroazetidin-1-yl)piperidin-1-yl]methyl]-4-(6-methoxy-5-methyl-3-pyridinyl)-6-methylthieno[3,2-d]pyrimidin-2-yl]morpholine?

4-[7-[[4-(3,3-difluoroazetidin-1-yl)piperidin-1-yl]methyl]-4-(6-methoxy-5-methyl-3-pyridinyl)-6-methylthieno[3,2-d]pyrimidin-2-yl]morpholine has a molecular weight of 544.67 g/mol, XLogP of 4.13, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[7-[[4-(3,3-difluoroazetidin-1-yl)piperidin-1-yl]methyl]-4-(6-methoxy-5-methyl-3-pyridinyl)-6-methylthieno[3,2-d]pyrimidin-2-yl]morpholine is sourced from PubChem (CID 135295453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).