3-[[4-[[4-(4-cyano-2,6-dimethylphenoxy)-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-2-yl]amino]piperidin-1-yl]methyl]benzamide

C29H32N6O2S — CID 145426322

IUPAC3-[[4-[[4-(4-cyano-2,6-dimethylphenoxy)-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-2-yl]amino]piperidin-1-yl]methyl]benzamide
SMILESCc1cc(C#N)cc(C)c1Oc1nc(NC2CCN(Cc3cccc(C(N)=O)c3)CC2)nc2c1SCCC2
InChIInChI=1S/C29H32N6O2S/c1-18-13-21(16-30)14-19(2)25(18)37-28-26-24(7-4-12-38-26)33-29(34-28)32-23-8-10-35(11-9-23)17-20-5-3-6-22(15-20)27(31)36/h3,5-6,13-15,23H,4,7-12,17H2,1-2H3,(H2,31,36)(H,32,33,34)
InChIKeyFXGBBIYWANSPSO-UHFFFAOYSA-N
MW528.68 g/mol
LogP4.97
Rot. Bonds7

About 3-[[4-[[4-(4-cyano-2,6-dimethylphenoxy)-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-2-yl]amino]piperidin-1-yl]methyl]benzamide

3-[[4-[[4-(4-cyano-2,6-dimethylphenoxy)-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-2-yl]amino]piperidin-1-yl]methyl]benzamide (PubChem CID 145426322) has the molecular formula C29H32N6O2S and a molecular weight of 528.68 g/mol. Its IUPAC name is 3-[[4-[[4-(4-cyano-2,6-dimethylphenoxy)-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-2-yl]amino]piperidin-1-yl]methyl]benzamide.

Molecular Properties

Compound Name3-[[4-[[4-(4-cyano-2,6-dimethylphenoxy)-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-2-yl]amino]piperidin-1-yl]methyl]benzamide
PubChem CID145426322
Molecular FormulaC29H32N6O2S
Molecular Weight528.68 g/mol
Exact Mass528.23
IUPAC Name3-[[4-[[4-(4-cyano-2,6-dimethylphenoxy)-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-2-yl]amino]piperidin-1-yl]methyl]benzamide
SMILESCc1cc(C#N)cc(C)c1Oc1nc(NC2CCN(Cc3cccc(C(N)=O)c3)CC2)nc2c1SCCC2
InChIInChI=1S/C29H32N6O2S/c1-18-13-21(16-30)14-19(2)25(18)37-28-26-24(7-4-12-38-26)33-29(34-28)32-23-8-10-35(11-9-23)17-20-5-3-6-22(15-20)27(31)36/h3,5-6,13-15,23H,4,7-12,17H2,1-2H3,(H2,31,36)(H,32,33,34)
InChIKeyFXGBBIYWANSPSO-UHFFFAOYSA-N
XLogP4.97
TPSA117.16 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.68
LogP ≤ 54.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 3-[[4-[[4-(4-cyano-2,6-dimethylphenoxy)-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-2-yl]amino]piperidin-1-yl]methyl]benzamide with MolForge

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Related Compounds

3-[[4-[[4-[4-[(E)-2-cyanovinyl]-2,6-dimethyl-phenoxy]thieno[3,2-d]pyrimidin-2-yl]amino]-1-piperidyl]methyl]benzamide
CID 129908739
4-cyano-N-[4-[[4-(4-cyano-2,6-dimethyl-phenoxy)thieno[3,2-d]pyrimidin-2-yl]amino]cyclohexyl]benzamide
CID 134816447
4-[[4-[[4-(4-cyano-2,6-dimethylphenoxy)-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-2-yl]amino]piperidin-1-yl]methyl]benzenesulfonamide
CID 145426336
4-[[4-[[4-(4-cyano-2,6-dimethylphenoxy)-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-2-yl]amino]piperidin-1-yl]methyl]benzamide
CID 145426352
3-[[4-[[4-(4-cyano-2,6-dimethylphenoxy)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]amino]piperidin-1-yl]methyl]benzamide
CID 146176416
3-[[4-[[4-(4-Cyano-2,6-dimethylphenoxy)-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]amino]piperidin-1-yl]methyl]benzamide
CID 146176451
4-[[4-[[4-(4-cyano-2,6-dimethylphenoxy)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]amino]piperidin-1-yl]methyl]benzamide
CID 146176452
4-[[4-[[4-(4-Cyano-2,6-dimethylphenoxy)-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]amino]piperidin-1-yl]methyl]benzamide
CID 146176479
3,5-dimethyl-4-[[2-[[1-[(4-methylsulfonylphenyl)methyl]piperidin-4-yl]amino]-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl]oxy]benzonitrile
CID 146306426
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
4-[[4-[[4-(4-Cyano-2,6-dimethyl-phenoxy)-5-(3-thienyl)pyrimidin-2-yl]amino]-1-piperidyl]methyl]benzamide
CID 147941336
4-[[4-[[4-(4-Cyano-2,6-dimethyl-phenoxy)-5-(2-thienyl)pyrimidin-2-yl]amino]-1-piperidyl]methyl]benzamide
CID 147979032

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[[4-(4-cyano-2,6-dimethylphenoxy)-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-2-yl]amino]piperidin-1-yl]methyl]benzamide?
The IUPAC name of 3-[[4-[[4-(4-cyano-2,6-dimethylphenoxy)-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-2-yl]amino]piperidin-1-yl]methyl]benzamide (CID 145426322) is 3-[[4-[[4-(4-cyano-2,6-dimethylphenoxy)-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-2-yl]amino]piperidin-1-yl]methyl]benzamide.
What is the SMILES notation for 3-[[4-[[4-(4-cyano-2,6-dimethylphenoxy)-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-2-yl]amino]piperidin-1-yl]methyl]benzamide?
The canonical SMILES for 3-[[4-[[4-(4-cyano-2,6-dimethylphenoxy)-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-2-yl]amino]piperidin-1-yl]methyl]benzamide is Cc1cc(C#N)cc(C)c1Oc1nc(NC2CCN(Cc3cccc(C(N)=O)c3)CC2)nc2c1SCCC2.
What is the InChIKey of 3-[[4-[[4-(4-cyano-2,6-dimethylphenoxy)-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-2-yl]amino]piperidin-1-yl]methyl]benzamide?
The InChIKey is FXGBBIYWANSPSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N6O2S/c1-18-13-21(16-30)14-19(2)25(18)37-28-26-24(7-4-12-38-26)33-29(34-28)32-23-8-10-35(11-9-23)17-20-5-3-6-22(15-20)27(31)36/h3,5-6,13-15,23H,4,7-12,17H2,1-2H3,(H2,31,36)(H,32,33,34).
What are the key properties of 3-[[4-[[4-(4-cyano-2,6-dimethylphenoxy)-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-2-yl]amino]piperidin-1-yl]methyl]benzamide?
3-[[4-[[4-(4-cyano-2,6-dimethylphenoxy)-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-2-yl]amino]piperidin-1-yl]methyl]benzamide has a molecular weight of 528.68 g/mol, XLogP of 4.97, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[[4-(4-cyano-2,6-dimethylphenoxy)-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-2-yl]amino]piperidin-1-yl]methyl]benzamide is sourced from PubChem (CID 145426322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).