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

IUPAC3,5-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
SMILESCNc1ccc(CN2CCC(Nc3nc4c(c(Oc5c(C)cc(C#N)cc5C)n3)SCCC4)CC2)cc1
InChIInChI=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)
InChIKeyJFBFKMVBOSLVMX-UHFFFAOYSA-N
MW514.70 g/mol
LogP5.91
Rot. Bonds7

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 Name3,5-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 CID145426339
Molecular FormulaC29H34N6OS
Molecular Weight514.70 g/mol
Exact Mass514.25
IUPAC Name3,5-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
SMILESCNc1ccc(CN2CCC(Nc3nc4c(c(Oc5c(C)cc(C#N)cc5C)n3)SCCC4)CC2)cc1
InChIInChI=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)
InChIKeyJFBFKMVBOSLVMX-UHFFFAOYSA-N
XLogP5.91
TPSA86.10 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.70
LogP ≤ 55.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Related Compounds

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
3-[4-[[4-(4-cyano-2,6-dimethylphenoxy)-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-2-yl]amino]piperidin-1-yl]benzamide;4-[[2-[[1-(3-cyanophenyl)piperidin-4-yl]amino]-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl]oxy]-3,5-dimethylbenzonitrile
CID 161403933
4-[[5-[[1-[(4-aminosulfanylphenyl)methyl]piperidin-4-yl]amino]-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]oxy]-3,5-dimethylbenzonitrile
CID 146176514
4-[[4-[[5-bromo-4-(4-cyano-2,6-dimethylphenoxy)pyrimidin-2-yl]amino]piperidin-1-yl]methyl]benzoic acid
CID 67339924
4-[[4-[[4-(4-cyano-2,6-dimethylphenoxy)thieno[3,2-d]pyrimidin-2-yl]amino]azepan-1-yl]methyl]benzamide
CID 155523232
3,5-dimethyl-4-[[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anilino]-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl]oxy]benzonitrile
CID 176514138
4-[[4-[[4-(4-cyano-2,6-dimethylphenoxy)-5-thiophen-2-ylpyrimidin-2-yl]amino]piperidin-1-yl]methyl]benzamide
CID 147979032
4-[[4-[[4-(4-cyano-2,6-dimethylphenoxy)-5-thiophen-2-ylpyrimidin-2-yl]amino]piperidin-1-yl]methyl]benzenesulfonamide
CID 147496930
4-[5-(furan-3-yl)-2-[[1-[(4-methylsulfonylphenyl)methyl]piperidin-4-yl]amino]pyrimidin-4-yl]oxy-3,5-dimethylbenzonitrile
CID 164610232
4-[6-amino-5-bromo-2-[(1-ethylpiperidin-4-yl)amino]pyrimidin-4-yl]oxy-3,5-dimethylbenzonitrile
CID 143691340
4-[[2-(4-cyanoanilino)-7-(pyridin-4-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]oxy]-3,5-dimethylbenzonitrile
CID 154699365
(E)-3-[3,5-dimethyl-4-[[2-[[1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]amino]-5,7-dihydrofuro[3,4-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enenitrile
CID 166633814

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).