3-[[4-[[4-(4-cyano-2,6-dimethylphenoxy)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]amino]piperidin-1-yl]methyl]benzamide

C29H32N6O2 — CID 146176416

IUPAC3-[[4-[[4-(4-cyano-2,6-dimethylphenoxy)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]amino]piperidin-1-yl]methyl]benzamide
SMILESCc1cc(C#N)cc(C)c1Oc1nc(NC2CCN(Cc3cccc(C(N)=O)c3)CC2)nc2c1CCC2
InChIInChI=1S/C29H32N6O2/c1-18-13-21(16-30)14-19(2)26(18)37-28-24-7-4-8-25(24)33-29(34-28)32-23-9-11-35(12-10-23)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)
InChIKeyYBIKSRSYJNSJSA-UHFFFAOYSA-N
MW496.62 g/mol
LogP4.42
Rot. Bonds7

About 3-[[4-[[4-(4-cyano-2,6-dimethylphenoxy)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]amino]piperidin-1-yl]methyl]benzamide

3-[[4-[[4-(4-cyano-2,6-dimethylphenoxy)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]amino]piperidin-1-yl]methyl]benzamide (PubChem CID 146176416) has the molecular formula C29H32N6O2 and a molecular weight of 496.62 g/mol. Its IUPAC name is 3-[[4-[[4-(4-cyano-2,6-dimethylphenoxy)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]amino]piperidin-1-yl]methyl]benzamide.

Molecular Properties

Compound Name3-[[4-[[4-(4-cyano-2,6-dimethylphenoxy)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]amino]piperidin-1-yl]methyl]benzamide
PubChem CID146176416
Molecular FormulaC29H32N6O2
Molecular Weight496.62 g/mol
Exact Mass496.26
IUPAC Name3-[[4-[[4-(4-cyano-2,6-dimethylphenoxy)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]amino]piperidin-1-yl]methyl]benzamide
SMILESCc1cc(C#N)cc(C)c1Oc1nc(NC2CCN(Cc3cccc(C(N)=O)c3)CC2)nc2c1CCC2
InChIInChI=1S/C29H32N6O2/c1-18-13-21(16-30)14-19(2)26(18)37-28-24-7-4-8-25(24)33-29(34-28)32-23-9-11-35(12-10-23)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)
InChIKeyYBIKSRSYJNSJSA-UHFFFAOYSA-N
XLogP4.42
TPSA117.16 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.62
LogP ≤ 54.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 3-[[4-[[4-(4-cyano-2,6-dimethylphenoxy)-6,7-dihydro-5H-cyclopenta[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-(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
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
3-(4-{[4-(4-Cyano-2,6-dimethylphenoxy)pyrimidin-2-yl]amino}piperidin-1-yl)benzamide
CID 24958409
3-(4-{[5-Bromo-4-(4-cyano-2,6-dimethylphenoxy)pyrimidin-2-yl]amino}piperidin-1-yl)benzamide
CID 24958411
3-(4-{[4-(4-Cyano-2,6-dimethylphenoxy)-5-fluoropyrimidin-2-yl]amino}piperidin-1-yl)benzamide
CID 24958771
3-(4-{[5-Bromo-4-(4-cyano-2-fluoro-6-methylphenoxy)pyrimidin-2-yl]amino}piperidin-1-yl)benzamide
CID 49800154
3-(4-{[5-Chloro-4-(4-cyano-2,6-dimethylphenoxy)pyrimidin-2-yl]amino}piperidin-1-yl)benzamide
CID 52942616
2-(4-{[5-Bromo-4-(4-cyano-2,6-dimethylphenoxy)pyrimidin-2-yl]amino}piperidin-1-yl)benzamide
CID 52945147
4-(4-{[5-Bromo-4-(4-cyano-2,6-dimethylphenoxy)pyrimidin-2-yl]amino}piperidin-1-yl)benzamide
CID 52945178
3-(4-{[4-(4-Cyano-2,6-dimethylphenoxy)-5-(trifluoromethyl)pyrimidin-2-yl]amino}piperidin-1-yl)benzamide
CID 52950108
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

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[[4-(4-cyano-2,6-dimethylphenoxy)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]amino]piperidin-1-yl]methyl]benzamide?
The IUPAC name of 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) is 3-[[4-[[4-(4-cyano-2,6-dimethylphenoxy)-6,7-dihydro-5H-cyclopenta[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-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]amino]piperidin-1-yl]methyl]benzamide?
The canonical SMILES for 3-[[4-[[4-(4-cyano-2,6-dimethylphenoxy)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]amino]piperidin-1-yl]methyl]benzamide is Cc1cc(C#N)cc(C)c1Oc1nc(NC2CCN(Cc3cccc(C(N)=O)c3)CC2)nc2c1CCC2.
What is the InChIKey of 3-[[4-[[4-(4-cyano-2,6-dimethylphenoxy)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]amino]piperidin-1-yl]methyl]benzamide?
The InChIKey is YBIKSRSYJNSJSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N6O2/c1-18-13-21(16-30)14-19(2)26(18)37-28-24-7-4-8-25(24)33-29(34-28)32-23-9-11-35(12-10-23)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)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]amino]piperidin-1-yl]methyl]benzamide?
3-[[4-[[4-(4-cyano-2,6-dimethylphenoxy)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]amino]piperidin-1-yl]methyl]benzamide has a molecular weight of 496.62 g/mol, XLogP of 4.42, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[[4-(4-cyano-2,6-dimethylphenoxy)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]amino]piperidin-1-yl]methyl]benzamide is sourced from PubChem (CID 146176416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).