3,5-dimethyl-4-[[2-[[1-[(4-nitrophenyl)methyl]piperidin-4-yl]amino]-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl]oxy]benzonitrile

C28H30N6O3S — CID 146306446

About 3,5-dimethyl-4-[[2-[[1-[(4-nitrophenyl)methyl]piperidin-4-yl]amino]-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl]oxy]benzonitrile

3,5-dimethyl-4-[[2-[[1-[(4-nitrophenyl)methyl]piperidin-4-yl]amino]-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl]oxy]benzonitrile (PubChem CID 146306446) has the molecular formula C28H30N6O3S and a molecular weight of 530.65 g/mol. Its IUPAC name is 3,5-dimethyl-4-[[2-[[1-[(4-nitrophenyl)methyl]piperidin-4-yl]amino]-7,8-dihydro-6H-thiopyrano[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]-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl]oxy]benzonitrile
• PubChem CID: 146306446
• Molecular Formula: C28H30N6O3S
• Molecular Weight: 530.65 g/mol
• Exact Mass: 530.21
• IUPAC Name: 3,5-dimethyl-4-[[2-[[1-[(4-nitrophenyl)methyl]piperidin-4-yl]amino]-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl]oxy]benzonitrile
• SMILES: Cc1cc(C#N)cc(C)c1Oc1nc(NC2CCN(Cc3ccc([N+](=O)[O-])cc3)CC2)nc2c1SCCC2
• InChI: InChI=1S/C28H30N6O3S/c1-18-14-21(16-29)15-19(2)25(18)37-27-26-24(4-3-13-38-26)31-28(32-27)30-22-9-11-33(12-10-22)17-20-5-7-23(8-6-20)34(35)36/h5-8,14-15,22H,3-4,9-13,17H2,1-2H3,(H,30,31,32)
• InChIKey: TXCKUNJHAKDTQM-UHFFFAOYSA-N
• XLogP: 5.78
• TPSA: 117.21 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	530.65
LogP ≤ 5	5.78
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]-7,8-dihydro-6H-thiopyrano[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]-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl]oxy]benzonitrile (CID 146306446) is 3,5-dimethyl-4-[[2-[[1-[(4-nitrophenyl)methyl]piperidin-4-yl]amino]-7,8-dihydro-6H-thiopyrano[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]-7,8-dihydro-6H-thiopyrano[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]-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl]oxy]benzonitrile is Cc1cc(C#N)cc(C)c1Oc1nc(NC2CCN(Cc3ccc([N+](=O)[O-])cc3)CC2)nc2c1SCCC2.

What is the InChIKey of 3,5-dimethyl-4-[[2-[[1-[(4-nitrophenyl)methyl]piperidin-4-yl]amino]-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl]oxy]benzonitrile?

The InChIKey is TXCKUNJHAKDTQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N6O3S/c1-18-14-21(16-29)15-19(2)25(18)37-27-26-24(4-3-13-38-26)31-28(32-27)30-22-9-11-33(12-10-22)17-20-5-7-23(8-6-20)34(35)36/h5-8,14-15,22H,3-4,9-13,17H2,1-2H3,(H,30,31,32).

What are the key properties of 3,5-dimethyl-4-[[2-[[1-[(4-nitrophenyl)methyl]piperidin-4-yl]amino]-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl]oxy]benzonitrile?

3,5-dimethyl-4-[[2-[[1-[(4-nitrophenyl)methyl]piperidin-4-yl]amino]-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl]oxy]benzonitrile has a molecular weight of 530.65 g/mol, XLogP of 5.78, 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]-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl]oxy]benzonitrile is sourced from PubChem (CID 146306446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).