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

C26H32N6O3S — CID 162674324

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

3,5-dimethyl-4-[[2-[[1-(2-morpholin-4-yl-2-oxoethyl)piperidin-4-yl]amino]-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]oxy]benzonitrile (PubChem CID 162674324) has the molecular formula C26H32N6O3S and a molecular weight of 508.65 g/mol. Its IUPAC name is 3,5-dimethyl-4-[[2-[[1-(2-morpholin-4-yl-2-oxoethyl)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-yl-2-oxoethyl)piperidin-4-yl]amino]-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]oxy]benzonitrile
• PubChem CID: 162674324
• Molecular Formula: C26H32N6O3S
• Molecular Weight: 508.65 g/mol
• Exact Mass: 508.23
• IUPAC Name: 3,5-dimethyl-4-[[2-[[1-(2-morpholin-4-yl-2-oxoethyl)piperidin-4-yl]amino]-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]oxy]benzonitrile
• SMILES: Cc1cc(C#N)cc(C)c1Oc1nc(NC2CCN(CC(=O)N3CCOCC3)CC2)nc2c1SCC2
• InChI: InChI=1S/C26H32N6O3S/c1-17-13-19(15-27)14-18(2)23(17)35-25-24-21(5-12-36-24)29-26(30-25)28-20-3-6-31(7-4-20)16-22(33)32-8-10-34-11-9-32/h13-14,20H,3-12,16H2,1-2H3,(H,28,29,30)
• InChIKey: WJCCYSICWXLYGV-UHFFFAOYSA-N
• XLogP: 3.14
• TPSA: 103.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.65
LogP ≤ 5	3.14
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-yl-2-oxoethyl)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-yl-2-oxoethyl)piperidin-4-yl]amino]-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]oxy]benzonitrile (CID 162674324) is 3,5-dimethyl-4-[[2-[[1-(2-morpholin-4-yl-2-oxoethyl)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-yl-2-oxoethyl)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-yl-2-oxoethyl)piperidin-4-yl]amino]-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]oxy]benzonitrile is Cc1cc(C#N)cc(C)c1Oc1nc(NC2CCN(CC(=O)N3CCOCC3)CC2)nc2c1SCC2.

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

The InChIKey is WJCCYSICWXLYGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N6O3S/c1-17-13-19(15-27)14-18(2)23(17)35-25-24-21(5-12-36-24)29-26(30-25)28-20-3-6-31(7-4-20)16-22(33)32-8-10-34-11-9-32/h13-14,20H,3-12,16H2,1-2H3,(H,28,29,30).

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

3,5-dimethyl-4-[[2-[[1-(2-morpholin-4-yl-2-oxoethyl)piperidin-4-yl]amino]-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]oxy]benzonitrile has a molecular weight of 508.65 g/mol, XLogP of 3.14, 6 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-yl-2-oxoethyl)piperidin-4-yl]amino]-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]oxy]benzonitrile is sourced from PubChem (CID 162674324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).