3,5-dimethyl-4-[[2-[[1-(2-morpholin-4-ylethyl)piperidin-4-yl]amino]-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]oxy]benzonitrile

C26H34N6O2S — CID 162643835

About 3,5-dimethyl-4-[[2-[[1-(2-morpholin-4-ylethyl)piperidin-4-yl]amino]-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]oxy]benzonitrile

3,5-dimethyl-4-[[2-[[1-(2-morpholin-4-ylethyl)piperidin-4-yl]amino]-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]oxy]benzonitrile (PubChem CID 162643835) has the molecular formula C26H34N6O2S and a molecular weight of 494.67 g/mol. Its IUPAC name is 3,5-dimethyl-4-[[2-[[1-(2-morpholin-4-ylethyl)piperidin-4-yl]amino]-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]oxy]benzonitrile.

Molecular Properties

• Compound Name: 3,5-dimethyl-4-[[2-[[1-(2-morpholin-4-ylethyl)piperidin-4-yl]amino]-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]oxy]benzonitrile
• PubChem CID: 162643835
• Molecular Formula: C26H34N6O2S
• Molecular Weight: 494.67 g/mol
• Exact Mass: 494.25
• IUPAC Name: 3,5-dimethyl-4-[[2-[[1-(2-morpholin-4-ylethyl)piperidin-4-yl]amino]-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]oxy]benzonitrile
• SMILES: Cc1cc(C#N)cc(C)c1Oc1nc(NC2CCN(CCN3CCOCC3)CC2)nc2c1SCC2
• InChI: InChI=1S/C26H34N6O2S/c1-18-15-20(17-27)16-19(2)23(18)34-25-24-22(5-14-35-24)29-26(30-25)28-21-3-6-31(7-4-21)8-9-32-10-12-33-13-11-32/h15-16,21H,3-14H2,1-2H3,(H,28,29,30)
• InChIKey: XUIGAXLGXPBGAC-UHFFFAOYSA-N
• XLogP: 3.61
• TPSA: 86.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	494.67
LogP ≤ 5	3.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 3,5-dimethyl-4-[[2-[[1-(2-morpholin-4-ylethyl)piperidin-4-yl]amino]-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]oxy]benzonitrile?

The IUPAC name of 3,5-dimethyl-4-[[2-[[1-(2-morpholin-4-ylethyl)piperidin-4-yl]amino]-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]oxy]benzonitrile (CID 162643835) is 3,5-dimethyl-4-[[2-[[1-(2-morpholin-4-ylethyl)piperidin-4-yl]amino]-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]oxy]benzonitrile.

What is the SMILES notation for 3,5-dimethyl-4-[[2-[[1-(2-morpholin-4-ylethyl)piperidin-4-yl]amino]-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]oxy]benzonitrile?

The canonical SMILES for 3,5-dimethyl-4-[[2-[[1-(2-morpholin-4-ylethyl)piperidin-4-yl]amino]-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]oxy]benzonitrile is Cc1cc(C#N)cc(C)c1Oc1nc(NC2CCN(CCN3CCOCC3)CC2)nc2c1SCC2.

What is the InChIKey of 3,5-dimethyl-4-[[2-[[1-(2-morpholin-4-ylethyl)piperidin-4-yl]amino]-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]oxy]benzonitrile?

The InChIKey is XUIGAXLGXPBGAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N6O2S/c1-18-15-20(17-27)16-19(2)23(18)34-25-24-22(5-14-35-24)29-26(30-25)28-21-3-6-31(7-4-21)8-9-32-10-12-33-13-11-32/h15-16,21H,3-14H2,1-2H3,(H,28,29,30).

What are the key properties of 3,5-dimethyl-4-[[2-[[1-(2-morpholin-4-ylethyl)piperidin-4-yl]amino]-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]oxy]benzonitrile?

3,5-dimethyl-4-[[2-[[1-(2-morpholin-4-ylethyl)piperidin-4-yl]amino]-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]oxy]benzonitrile has a molecular weight of 494.67 g/mol, XLogP of 3.61, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3,5-dimethyl-4-[[2-[[1-(2-morpholin-4-ylethyl)piperidin-4-yl]amino]-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]oxy]benzonitrile is sourced from PubChem (CID 162643835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).