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

C30H30N8O2 — CID 177379825

IUPAC4-[[4-[[4-(4-cyano-2,6-dimethylphenoxy)-6-pyrimidin-5-ylpyrimidin-2-yl]amino]piperidin-1-yl]methyl]benzamide
SMILESCc1cc(C#N)cc(C)c1Oc1cc(-c2cncnc2)nc(NC2CCN(Cc3ccc(C(N)=O)cc3)CC2)n1
InChIInChI=1S/C30H30N8O2/c1-19-11-22(14-31)12-20(2)28(19)40-27-13-26(24-15-33-18-34-16-24)36-30(37-27)35-25-7-9-38(10-8-25)17-21-3-5-23(6-4-21)29(32)39/h3-6,11-13,15-16,18,25H,7-10,17H2,1-2H3,(H2,32,39)(H,35,36,37)
InChIKeyCNCDKYJKVIAXBI-UHFFFAOYSA-N
MW534.62 g/mol
LogP4.39
Rot. Bonds8

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

4-[[4-[[4-(4-cyano-2,6-dimethylphenoxy)-6-pyrimidin-5-ylpyrimidin-2-yl]amino]piperidin-1-yl]methyl]benzamide (PubChem CID 177379825) has the molecular formula C30H30N8O2 and a molecular weight of 534.62 g/mol. Its IUPAC name is 4-[[4-[[4-(4-cyano-2,6-dimethylphenoxy)-6-pyrimidin-5-ylpyrimidin-2-yl]amino]piperidin-1-yl]methyl]benzamide.

Molecular Properties

Compound Name4-[[4-[[4-(4-cyano-2,6-dimethylphenoxy)-6-pyrimidin-5-ylpyrimidin-2-yl]amino]piperidin-1-yl]methyl]benzamide
PubChem CID177379825
Molecular FormulaC30H30N8O2
Molecular Weight534.62 g/mol
Exact Mass534.25
IUPAC Name4-[[4-[[4-(4-cyano-2,6-dimethylphenoxy)-6-pyrimidin-5-ylpyrimidin-2-yl]amino]piperidin-1-yl]methyl]benzamide
SMILESCc1cc(C#N)cc(C)c1Oc1cc(-c2cncnc2)nc(NC2CCN(Cc3ccc(C(N)=O)cc3)CC2)n1
InChIInChI=1S/C30H30N8O2/c1-19-11-22(14-31)12-20(2)28(19)40-27-13-26(24-15-33-18-34-16-24)36-30(37-27)35-25-7-9-38(10-8-25)17-21-3-5-23(6-4-21)29(32)39/h3-6,11-13,15-16,18,25H,7-10,17H2,1-2H3,(H2,32,39)(H,35,36,37)
InChIKeyCNCDKYJKVIAXBI-UHFFFAOYSA-N
XLogP4.39
TPSA142.94 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.62
LogP ≤ 54.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

CID 16108977
CID 16108977
CID 16108986
CID 16108986
CID 16108987
CID 16108987
CID 16108989
CID 16108989
CID 16108991
CID 16108991
CID 16108995
CID 16108995
CID 153078776
CID 153078776
CID 24958770
CID 24958770
CID 44440295
CID 44440295
CID 49800153
CID 49800153
CID 146176418
CID 146176418
CID 52942182
CID 52942182

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[[4-(4-cyano-2,6-dimethylphenoxy)-6-pyrimidin-5-ylpyrimidin-2-yl]amino]piperidin-1-yl]methyl]benzamide?
The IUPAC name of 4-[[4-[[4-(4-cyano-2,6-dimethylphenoxy)-6-pyrimidin-5-ylpyrimidin-2-yl]amino]piperidin-1-yl]methyl]benzamide (CID 177379825) is 4-[[4-[[4-(4-cyano-2,6-dimethylphenoxy)-6-pyrimidin-5-ylpyrimidin-2-yl]amino]piperidin-1-yl]methyl]benzamide.
What is the SMILES notation for 4-[[4-[[4-(4-cyano-2,6-dimethylphenoxy)-6-pyrimidin-5-ylpyrimidin-2-yl]amino]piperidin-1-yl]methyl]benzamide?
The canonical SMILES for 4-[[4-[[4-(4-cyano-2,6-dimethylphenoxy)-6-pyrimidin-5-ylpyrimidin-2-yl]amino]piperidin-1-yl]methyl]benzamide is Cc1cc(C#N)cc(C)c1Oc1cc(-c2cncnc2)nc(NC2CCN(Cc3ccc(C(N)=O)cc3)CC2)n1.
What is the InChIKey of 4-[[4-[[4-(4-cyano-2,6-dimethylphenoxy)-6-pyrimidin-5-ylpyrimidin-2-yl]amino]piperidin-1-yl]methyl]benzamide?
The InChIKey is CNCDKYJKVIAXBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30N8O2/c1-19-11-22(14-31)12-20(2)28(19)40-27-13-26(24-15-33-18-34-16-24)36-30(37-27)35-25-7-9-38(10-8-25)17-21-3-5-23(6-4-21)29(32)39/h3-6,11-13,15-16,18,25H,7-10,17H2,1-2H3,(H2,32,39)(H,35,36,37).
What are the key properties of 4-[[4-[[4-(4-cyano-2,6-dimethylphenoxy)-6-pyrimidin-5-ylpyrimidin-2-yl]amino]piperidin-1-yl]methyl]benzamide?
4-[[4-[[4-(4-cyano-2,6-dimethylphenoxy)-6-pyrimidin-5-ylpyrimidin-2-yl]amino]piperidin-1-yl]methyl]benzamide has a molecular weight of 534.62 g/mol, XLogP of 4.39, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[[4-(4-cyano-2,6-dimethylphenoxy)-6-pyrimidin-5-ylpyrimidin-2-yl]amino]piperidin-1-yl]methyl]benzamide is sourced from PubChem (CID 177379825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).