4-[[4-[[4-(4-cyano-2,6-dimethylphenoxy)-5-thiophen-3-ylpyrimidin-2-yl]amino]piperidin-1-yl]methyl]benzamide

C30H30N6O2S — CID 147941336

IUPAC4-[[4-[[4-(4-cyano-2,6-dimethylphenoxy)-5-thiophen-3-ylpyrimidin-2-yl]amino]piperidin-1-yl]methyl]benzamide
SMILESCc1cc(C#N)cc(C)c1Oc1nc(NC2CCN(Cc3ccc(C(N)=O)cc3)CC2)ncc1-c1ccsc1
InChIInChI=1S/C30H30N6O2S/c1-19-13-22(15-31)14-20(2)27(19)38-29-26(24-9-12-39-18-24)16-33-30(35-29)34-25-7-10-36(11-8-25)17-21-3-5-23(6-4-21)28(32)37/h3-6,9,12-14,16,18,25H,7-8,10-11,17H2,1-2H3,(H2,32,37)(H,33,34,35)
InChIKeyILUQWARKWFXXNN-UHFFFAOYSA-N
MW538.68 g/mol
LogP5.66
Rot. Bonds8

About 4-[[4-[[4-(4-cyano-2,6-dimethylphenoxy)-5-thiophen-3-ylpyrimidin-2-yl]amino]piperidin-1-yl]methyl]benzamide

4-[[4-[[4-(4-cyano-2,6-dimethylphenoxy)-5-thiophen-3-ylpyrimidin-2-yl]amino]piperidin-1-yl]methyl]benzamide (PubChem CID 147941336) has the molecular formula C30H30N6O2S and a molecular weight of 538.68 g/mol. Its IUPAC name is 4-[[4-[[4-(4-cyano-2,6-dimethylphenoxy)-5-thiophen-3-ylpyrimidin-2-yl]amino]piperidin-1-yl]methyl]benzamide.

Molecular Properties

Compound Name4-[[4-[[4-(4-cyano-2,6-dimethylphenoxy)-5-thiophen-3-ylpyrimidin-2-yl]amino]piperidin-1-yl]methyl]benzamide
PubChem CID147941336
Molecular FormulaC30H30N6O2S
Molecular Weight538.68 g/mol
Exact Mass538.22
IUPAC Name4-[[4-[[4-(4-cyano-2,6-dimethylphenoxy)-5-thiophen-3-ylpyrimidin-2-yl]amino]piperidin-1-yl]methyl]benzamide
SMILESCc1cc(C#N)cc(C)c1Oc1nc(NC2CCN(Cc3ccc(C(N)=O)cc3)CC2)ncc1-c1ccsc1
InChIInChI=1S/C30H30N6O2S/c1-19-13-22(15-31)14-20(2)27(19)38-29-26(24-9-12-39-18-24)16-33-30(35-29)34-25-7-10-36(11-8-25)17-21-3-5-23(6-4-21)28(32)37/h3-6,9,12-14,16,18,25H,7-8,10-11,17H2,1-2H3,(H2,32,37)(H,33,34,35)
InChIKeyILUQWARKWFXXNN-UHFFFAOYSA-N
XLogP5.66
TPSA117.16 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.68
LogP ≤ 55.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 4-[[4-[[4-(4-cyano-2,6-dimethylphenoxy)-5-thiophen-3-ylpyrimidin-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-(pyridin-4-yl)pyrimidin-2-yl]amino}piperidin-1-yl)methyl]benzamide
CID 153078776
3-(4-{[4-(4-Cyano-2,6-dimethylphenoxy)-5-methylpyrimidin-2-yl]amino}piperidin-1-yl)benzamide
CID 49800153
3-(4-{[4-(4-Cyano-2,6-dimethylphenoxy)pyrimidin-2-yl]amino}piperidin-1-yl)benzamide
CID 24958409
3-(4-{[4-(4-Cyano-2,6-dimethylphenoxy)-5-fluoropyrimidin-2-yl]amino}piperidin-1-yl)benzamide
CID 24958771
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-[[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-dihydrothieno[3,2-d]pyrimidin-2-yl]amino]piperidin-1-yl]methyl]benzamide
CID 146176479
4-[[4-[[4-(4-Cyano-2,6-dimethyl-phenoxy)-5-(2-furyl)pyrimidin-2-yl]amino]-1-piperidyl]methyl]benzamide
CID 147436040

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[[4-(4-cyano-2,6-dimethylphenoxy)-5-thiophen-3-ylpyrimidin-2-yl]amino]piperidin-1-yl]methyl]benzamide?
The IUPAC name of 4-[[4-[[4-(4-cyano-2,6-dimethylphenoxy)-5-thiophen-3-ylpyrimidin-2-yl]amino]piperidin-1-yl]methyl]benzamide (CID 147941336) is 4-[[4-[[4-(4-cyano-2,6-dimethylphenoxy)-5-thiophen-3-ylpyrimidin-2-yl]amino]piperidin-1-yl]methyl]benzamide.
What is the SMILES notation for 4-[[4-[[4-(4-cyano-2,6-dimethylphenoxy)-5-thiophen-3-ylpyrimidin-2-yl]amino]piperidin-1-yl]methyl]benzamide?
The canonical SMILES for 4-[[4-[[4-(4-cyano-2,6-dimethylphenoxy)-5-thiophen-3-ylpyrimidin-2-yl]amino]piperidin-1-yl]methyl]benzamide is Cc1cc(C#N)cc(C)c1Oc1nc(NC2CCN(Cc3ccc(C(N)=O)cc3)CC2)ncc1-c1ccsc1.
What is the InChIKey of 4-[[4-[[4-(4-cyano-2,6-dimethylphenoxy)-5-thiophen-3-ylpyrimidin-2-yl]amino]piperidin-1-yl]methyl]benzamide?
The InChIKey is ILUQWARKWFXXNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30N6O2S/c1-19-13-22(15-31)14-20(2)27(19)38-29-26(24-9-12-39-18-24)16-33-30(35-29)34-25-7-10-36(11-8-25)17-21-3-5-23(6-4-21)28(32)37/h3-6,9,12-14,16,18,25H,7-8,10-11,17H2,1-2H3,(H2,32,37)(H,33,34,35).
What are the key properties of 4-[[4-[[4-(4-cyano-2,6-dimethylphenoxy)-5-thiophen-3-ylpyrimidin-2-yl]amino]piperidin-1-yl]methyl]benzamide?
4-[[4-[[4-(4-cyano-2,6-dimethylphenoxy)-5-thiophen-3-ylpyrimidin-2-yl]amino]piperidin-1-yl]methyl]benzamide has a molecular weight of 538.68 g/mol, XLogP of 5.66, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[[4-(4-cyano-2,6-dimethylphenoxy)-5-thiophen-3-ylpyrimidin-2-yl]amino]piperidin-1-yl]methyl]benzamide is sourced from PubChem (CID 147941336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).