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

C31H37N5O3S — CID 146512693

About 4-[[2-[[1-[[3-[ethoxy(hydroxy)methyl]phenyl]methyl]piperidin-4-yl]amino]-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl]oxy]-3,5-dimethylbenzonitrile

4-[[2-[[1-[[3-[ethoxy(hydroxy)methyl]phenyl]methyl]piperidin-4-yl]amino]-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl]oxy]-3,5-dimethylbenzonitrile (PubChem CID 146512693) has the molecular formula C31H37N5O3S and a molecular weight of 559.74 g/mol. Its IUPAC name is 4-[[2-[[1-[[3-[ethoxy(hydroxy)methyl]phenyl]methyl]piperidin-4-yl]amino]-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl]oxy]-3,5-dimethylbenzonitrile.

Molecular Properties

• Compound Name: 4-[[2-[[1-[[3-[ethoxy(hydroxy)methyl]phenyl]methyl]piperidin-4-yl]amino]-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl]oxy]-3,5-dimethylbenzonitrile
• PubChem CID: 146512693
• Molecular Formula: C31H37N5O3S
• Molecular Weight: 559.74 g/mol
• Exact Mass: 559.26
• IUPAC Name: 4-[[2-[[1-[[3-[ethoxy(hydroxy)methyl]phenyl]methyl]piperidin-4-yl]amino]-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl]oxy]-3,5-dimethylbenzonitrile
• SMILES: CCOC(O)c1cccc(CN2CCC(Nc3nc4c(c(Oc5c(C)cc(C#N)cc5C)n3)SCCC4)CC2)c1
• InChI: InChI=1S/C31H37N5O3S/c1-4-38-30(37)24-8-5-7-22(17-24)19-36-12-10-25(11-13-36)33-31-34-26-9-6-14-40-28(26)29(35-31)39-27-20(2)15-23(18-32)16-21(27)3/h5,7-8,15-17,25,30,37H,4,6,9-14,19H2,1-3H3,(H,33,34,35)
• InChIKey: CXKUUUHQYFPJEN-UHFFFAOYSA-N
• XLogP: 5.90
• TPSA: 103.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	559.74
LogP ≤ 5	5.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[[1-[[3-[ethoxy(hydroxy)methyl]phenyl]methyl]piperidin-4-yl]amino]-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl]oxy]-3,5-dimethylbenzonitrile?

The IUPAC name of 4-[[2-[[1-[[3-[ethoxy(hydroxy)methyl]phenyl]methyl]piperidin-4-yl]amino]-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl]oxy]-3,5-dimethylbenzonitrile (CID 146512693) is 4-[[2-[[1-[[3-[ethoxy(hydroxy)methyl]phenyl]methyl]piperidin-4-yl]amino]-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl]oxy]-3,5-dimethylbenzonitrile.

What is the SMILES notation for 4-[[2-[[1-[[3-[ethoxy(hydroxy)methyl]phenyl]methyl]piperidin-4-yl]amino]-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl]oxy]-3,5-dimethylbenzonitrile?

The canonical SMILES for 4-[[2-[[1-[[3-[ethoxy(hydroxy)methyl]phenyl]methyl]piperidin-4-yl]amino]-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl]oxy]-3,5-dimethylbenzonitrile is CCOC(O)c1cccc(CN2CCC(Nc3nc4c(c(Oc5c(C)cc(C#N)cc5C)n3)SCCC4)CC2)c1.

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

The InChIKey is CXKUUUHQYFPJEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37N5O3S/c1-4-38-30(37)24-8-5-7-22(17-24)19-36-12-10-25(11-13-36)33-31-34-26-9-6-14-40-28(26)29(35-31)39-27-20(2)15-23(18-32)16-21(27)3/h5,7-8,15-17,25,30,37H,4,6,9-14,19H2,1-3H3,(H,33,34,35).

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

4-[[2-[[1-[[3-[ethoxy(hydroxy)methyl]phenyl]methyl]piperidin-4-yl]amino]-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl]oxy]-3,5-dimethylbenzonitrile has a molecular weight of 559.74 g/mol, XLogP of 5.90, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2-[[1-[[3-[ethoxy(hydroxy)methyl]phenyl]methyl]piperidin-4-yl]amino]-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl]oxy]-3,5-dimethylbenzonitrile is sourced from PubChem (CID 146512693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).