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

C28H30N6O2S — CID 146176451

IUPAC3-[[4-[[4-(4-cyano-2,6-dimethylphenoxy)-6,7-dihydrothieno[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)nc2c1SCC2
InChIInChI=1S/C28H30N6O2S/c1-17-12-20(15-29)13-18(2)24(17)36-27-25-23(8-11-37-25)32-28(33-27)31-22-6-9-34(10-7-22)16-19-4-3-5-21(14-19)26(30)35/h3-5,12-14,22H,6-11,16H2,1-2H3,(H2,30,35)(H,31,32,33)
InChIKeyAOXSQYLRBRADPY-UHFFFAOYSA-N
MW514.66 g/mol
LogP4.58
Rot. Bonds7

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

3-[[4-[[4-(4-cyano-2,6-dimethylphenoxy)-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]amino]piperidin-1-yl]methyl]benzamide (PubChem CID 146176451) has the molecular formula C28H30N6O2S and a molecular weight of 514.66 g/mol. Its IUPAC name is 3-[[4-[[4-(4-cyano-2,6-dimethylphenoxy)-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]amino]piperidin-1-yl]methyl]benzamide.

Molecular Properties

Compound Name3-[[4-[[4-(4-cyano-2,6-dimethylphenoxy)-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]amino]piperidin-1-yl]methyl]benzamide
PubChem CID146176451
Molecular FormulaC28H30N6O2S
Molecular Weight514.66 g/mol
Exact Mass514.22
IUPAC Name3-[[4-[[4-(4-cyano-2,6-dimethylphenoxy)-6,7-dihydrothieno[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)nc2c1SCC2
InChIInChI=1S/C28H30N6O2S/c1-17-12-20(15-29)13-18(2)24(17)36-27-25-23(8-11-37-25)32-28(33-27)31-22-6-9-34(10-7-22)16-19-4-3-5-21(14-19)26(30)35/h3-5,12-14,22H,6-11,16H2,1-2H3,(H2,30,35)(H,31,32,33)
InChIKeyAOXSQYLRBRADPY-UHFFFAOYSA-N
XLogP4.58
TPSA117.16 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.66
LogP ≤ 54.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

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Related Compounds

4-[[4-[[4-(4-Cyano-2,6-dimethylphenoxy)-5,7-dihydrofuro[3,4-d]pyrimidin-2-yl]amino]piperidin-1-yl]methyl]benzamide
CID 146176418
4-[2-[[1-[(4-Fluorophenyl)methyl]piperidin-4-yl]amino]thieno[3,2-d]pyrimidin-4-yl]oxy-3,5-dimethylbenzonitrile
CID 129907689
ethyl 4-[[4-[[4-[4-[(E)-2-cyanovinyl]-2,6-dimethyl-phenoxy]thieno[3,2-d]pyrimidin-2-yl]amino]-1-piperidyl]methyl]benzoate
CID 129908706
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
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
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
3,5-Dimethyl-4-[[2-[[1-(pyridin-4-ylmethyl)piperidin-4-yl]amino]-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]oxy]benzonitrile
CID 146171709
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
3,5-Dimethyl-4-[[2-[[1-[(4-methylsulfonylphenyl)methyl]piperidin-4-yl]amino]-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]oxy]benzonitrile
CID 146176419
3,5-Dimethyl-4-[[2-[[1-[(4-methylsulfonylphenyl)methyl]piperidin-4-yl]amino]-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]oxy]benzonitrile
CID 146176449
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

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[[4-(4-cyano-2,6-dimethylphenoxy)-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]amino]piperidin-1-yl]methyl]benzamide?
The IUPAC name of 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) is 3-[[4-[[4-(4-cyano-2,6-dimethylphenoxy)-6,7-dihydrothieno[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)-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]amino]piperidin-1-yl]methyl]benzamide?
The canonical SMILES for 3-[[4-[[4-(4-cyano-2,6-dimethylphenoxy)-6,7-dihydrothieno[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)nc2c1SCC2.
What is the InChIKey of 3-[[4-[[4-(4-cyano-2,6-dimethylphenoxy)-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]amino]piperidin-1-yl]methyl]benzamide?
The InChIKey is AOXSQYLRBRADPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N6O2S/c1-17-12-20(15-29)13-18(2)24(17)36-27-25-23(8-11-37-25)32-28(33-27)31-22-6-9-34(10-7-22)16-19-4-3-5-21(14-19)26(30)35/h3-5,12-14,22H,6-11,16H2,1-2H3,(H2,30,35)(H,31,32,33).
What are the key properties of 3-[[4-[[4-(4-cyano-2,6-dimethylphenoxy)-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]amino]piperidin-1-yl]methyl]benzamide?
3-[[4-[[4-(4-cyano-2,6-dimethylphenoxy)-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]amino]piperidin-1-yl]methyl]benzamide has a molecular weight of 514.66 g/mol, XLogP of 4.58, 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)-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]amino]piperidin-1-yl]methyl]benzamide is sourced from PubChem (CID 146176451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).