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

C27H28N6O3S — CID 146176536

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

3,5-dimethyl-4-[[2-[[1-[(4-nitrophenyl)methyl]piperidin-4-yl]amino]-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]oxy]benzonitrile (PubChem CID 146176536) has the molecular formula C27H28N6O3S and a molecular weight of 516.63 g/mol. Its IUPAC name is 3,5-dimethyl-4-[[2-[[1-[(4-nitrophenyl)methyl]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-[(4-nitrophenyl)methyl]piperidin-4-yl]amino]-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]oxy]benzonitrile
• PubChem CID: 146176536
• Molecular Formula: C27H28N6O3S
• Molecular Weight: 516.63 g/mol
• Exact Mass: 516.19
• IUPAC Name: 3,5-dimethyl-4-[[2-[[1-[(4-nitrophenyl)methyl]piperidin-4-yl]amino]-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]oxy]benzonitrile
• SMILES: Cc1cc(C#N)cc(C)c1Oc1nc(NC2CCN(Cc3ccc([N+](=O)[O-])cc3)CC2)nc2c1SCC2
• InChI: InChI=1S/C27H28N6O3S/c1-17-13-20(15-28)14-18(2)24(17)36-26-25-23(9-12-37-25)30-27(31-26)29-21-7-10-32(11-8-21)16-19-3-5-22(6-4-19)33(34)35/h3-6,13-14,21H,7-12,16H2,1-2H3,(H,29,30,31)
• InChIKey: JSRQAPPFUVJFOF-UHFFFAOYSA-N
• XLogP: 5.39
• TPSA: 117.21 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	516.63
LogP ≤ 5	5.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3,5-dimethyl-4-[[2-[[1-[(4-nitrophenyl)methyl]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-[(4-nitrophenyl)methyl]piperidin-4-yl]amino]-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]oxy]benzonitrile (CID 146176536) is 3,5-dimethyl-4-[[2-[[1-[(4-nitrophenyl)methyl]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-[(4-nitrophenyl)methyl]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-[(4-nitrophenyl)methyl]piperidin-4-yl]amino]-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]oxy]benzonitrile is Cc1cc(C#N)cc(C)c1Oc1nc(NC2CCN(Cc3ccc([N+](=O)[O-])cc3)CC2)nc2c1SCC2.

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

The InChIKey is JSRQAPPFUVJFOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N6O3S/c1-17-13-20(15-28)14-18(2)24(17)36-26-25-23(9-12-37-25)30-27(31-26)29-21-7-10-32(11-8-21)16-19-3-5-22(6-4-19)33(34)35/h3-6,13-14,21H,7-12,16H2,1-2H3,(H,29,30,31).

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

3,5-dimethyl-4-[[2-[[1-[(4-nitrophenyl)methyl]piperidin-4-yl]amino]-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]oxy]benzonitrile has a molecular weight of 516.63 g/mol, XLogP of 5.39, 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-[(4-nitrophenyl)methyl]piperidin-4-yl]amino]-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]oxy]benzonitrile is sourced from PubChem (CID 146176536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).