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

C₂₉H₃₄N₆OS — CID 145426339

About 3,5-dimethyl-4-[[2-[[1-[[4-(methylamino)phenyl]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-(methylamino)phenyl]methyl]piperidin-4-yl]amino]-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl]oxy]benzonitrile (PubChem CID 145426339) has the molecular formula C₂₉H₃₄N₆OS and a molecular weight of 514.70 g/mol. Its IUPAC name is 3,5-dimethyl-4-[[2-[[1-[[4-(methylamino)phenyl]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-(methylamino)phenyl]methyl]piperidin-4-yl]amino]-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl]oxy]benzonitrile
• PubChem CID: 145426339
• Molecular Formula: C₂₉H₃₄N₆OS
• Molecular Weight: 514.70 g/mol
• Exact Mass: 514.25
• IUPAC Name: 3,5-dimethyl-4-[[2-[[1-[[4-(methylamino)phenyl]methyl]piperidin-4-yl]amino]-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl]oxy]benzonitrile
• SMILES: CNc1ccc(CN2CCC(Nc3nc4c(c(Oc5c(C)cc(C#N)cc5C)n3)SCCC4)CC2)cc1
• InChI: InChI=1S/C29H34N6OS/c1-19-15-22(17-30)16-20(2)26(19)36-28-27-25(5-4-14-37-27)33-29(34-28)32-24-10-12-35(13-11-24)18-21-6-8-23(31-3)9-7-21/h6-9,15-16,24,31H,4-5,10-14,18H2,1-3H3,(H,32,33,34)
• InChIKey: JFBFKMVBOSLVMX-UHFFFAOYSA-N
• XLogP: 5.91
• TPSA: 86.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	514.70
LogP ≤ 5	5.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3,5-dimethyl-4-[[2-[[1-[[4-(methylamino)phenyl]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-(methylamino)phenyl]methyl]piperidin-4-yl]amino]-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl]oxy]benzonitrile (CID 145426339) is 3,5-dimethyl-4-[[2-[[1-[[4-(methylamino)phenyl]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-(methylamino)phenyl]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-(methylamino)phenyl]methyl]piperidin-4-yl]amino]-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl]oxy]benzonitrile is CNc1ccc(CN2CCC(Nc3nc4c(c(Oc5c(C)cc(C#N)cc5C)n3)SCCC4)CC2)cc1.

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

The InChIKey is JFBFKMVBOSLVMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N6OS/c1-19-15-22(17-30)16-20(2)26(19)36-28-27-25(5-4-14-37-27)33-29(34-28)32-24-10-12-35(13-11-24)18-21-6-8-23(31-3)9-7-21/h6-9,15-16,24,31H,4-5,10-14,18H2,1-3H3,(H,32,33,34).

What are the key properties of 3,5-dimethyl-4-[[2-[[1-[[4-(methylamino)phenyl]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-(methylamino)phenyl]methyl]piperidin-4-yl]amino]-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl]oxy]benzonitrile has a molecular weight of 514.70 g/mol, XLogP of 5.91, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3,5-dimethyl-4-[[2-[[1-[[4-(methylamino)phenyl]methyl]piperidin-4-yl]amino]-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl]oxy]benzonitrile is sourced from PubChem (CID 145426339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 145426339 — identifiers, structure, computed properties (public domain)

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