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

C32H32N6O2 — CID 152873854

IUPAC4-[[4-[[4-(4-cyano-2,6-dimethylphenoxy)-5-phenylpyrimidin-2-yl]amino]piperidin-1-yl]methyl]benzamide
SMILESCc1cc(C#N)cc(C)c1Oc1nc(NC2CCN(Cc3ccc(C(N)=O)cc3)CC2)ncc1-c1ccccc1
InChIInChI=1S/C32H32N6O2/c1-21-16-24(18-33)17-22(2)29(21)40-31-28(25-6-4-3-5-7-25)19-35-32(37-31)36-27-12-14-38(15-13-27)20-23-8-10-26(11-9-23)30(34)39/h3-11,16-17,19,27H,12-15,20H2,1-2H3,(H2,34,39)(H,35,36,37)
InChIKeyTZXXPKZFVMAJIQ-UHFFFAOYSA-N
MW532.65 g/mol
LogP5.60
Rot. Bonds8

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

4-[[4-[[4-(4-cyano-2,6-dimethylphenoxy)-5-phenylpyrimidin-2-yl]amino]piperidin-1-yl]methyl]benzamide (PubChem CID 152873854) has the molecular formula C32H32N6O2 and a molecular weight of 532.65 g/mol. Its IUPAC name is 4-[[4-[[4-(4-cyano-2,6-dimethylphenoxy)-5-phenylpyrimidin-2-yl]amino]piperidin-1-yl]methyl]benzamide.

Molecular Properties

Compound Name4-[[4-[[4-(4-cyano-2,6-dimethylphenoxy)-5-phenylpyrimidin-2-yl]amino]piperidin-1-yl]methyl]benzamide
PubChem CID152873854
Molecular FormulaC32H32N6O2
Molecular Weight532.65 g/mol
Exact Mass532.26
IUPAC Name4-[[4-[[4-(4-cyano-2,6-dimethylphenoxy)-5-phenylpyrimidin-2-yl]amino]piperidin-1-yl]methyl]benzamide
SMILESCc1cc(C#N)cc(C)c1Oc1nc(NC2CCN(Cc3ccc(C(N)=O)cc3)CC2)ncc1-c1ccccc1
InChIInChI=1S/C32H32N6O2/c1-21-16-24(18-33)17-22(2)29(21)40-31-28(25-6-4-3-5-7-25)19-35-32(37-31)36-27-12-14-38(15-13-27)20-23-8-10-26(11-9-23)30(34)39/h3-11,16-17,19,27H,12-15,20H2,1-2H3,(H2,34,39)(H,35,36,37)
InChIKeyTZXXPKZFVMAJIQ-UHFFFAOYSA-N
XLogP5.60
TPSA117.16 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.65
LogP ≤ 55.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 4-[[4-[[4-(4-cyano-2,6-dimethylphenoxy)-5-phenylpyrimidin-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-(2-Chloro-4-cyano-6-methylphenoxy)pyrimidin-2-yl]amino}piperidin-1-yl)benzamide
CID 24958770
3-(4-{[4-(4-Cyano-2,6-dimethylphenoxy)-5-methylpyrimidin-2-yl]amino}piperidin-1-yl)benzamide
CID 49800153
3-(4-{[4-(2-Chloro-4-cyano-6-methylphenoxy)-5-methylpyrimidin-2-yl]amino}piperidin-1-yl)benzamide
CID 52942182
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
4-[(4-{[5-Bromo-4-(4-cyano-2,6-dimethylphenoxy)pyrimidin-2-yl]amino}piperidin-1-yl)methyl]-3-chlorobenzamide
CID 24959863
4-[2-[(1-Benzyl-4-piperidyl)amino]pyrimidin-4-yl]oxy-3,5-dimethyl-benzonitrile
CID 49798591
4-({2-[(1-Benzylpiperidin-4-yl)amino]-5-bromopyrimidin-4-yl}oxy)-3,5-dimethylbenzonitrile
CID 49798592
4-[(5-Bromo-2-{[1-(2-cyanobenzyl)piperidin-4-yl]amino}pyrimidin-4-yl)oxy]-3,5-dimethylbenzonitrile
CID 49798642
4-[(5-Bromo-2-{[1-(3-cyanobenzyl)piperidin-4-yl]amino}pyrimidin-4-yl)oxy]-3,5-dimethylbenzonitrile
CID 49798643

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[[4-(4-cyano-2,6-dimethylphenoxy)-5-phenylpyrimidin-2-yl]amino]piperidin-1-yl]methyl]benzamide?
The IUPAC name of 4-[[4-[[4-(4-cyano-2,6-dimethylphenoxy)-5-phenylpyrimidin-2-yl]amino]piperidin-1-yl]methyl]benzamide (CID 152873854) is 4-[[4-[[4-(4-cyano-2,6-dimethylphenoxy)-5-phenylpyrimidin-2-yl]amino]piperidin-1-yl]methyl]benzamide.
What is the SMILES notation for 4-[[4-[[4-(4-cyano-2,6-dimethylphenoxy)-5-phenylpyrimidin-2-yl]amino]piperidin-1-yl]methyl]benzamide?
The canonical SMILES for 4-[[4-[[4-(4-cyano-2,6-dimethylphenoxy)-5-phenylpyrimidin-2-yl]amino]piperidin-1-yl]methyl]benzamide is Cc1cc(C#N)cc(C)c1Oc1nc(NC2CCN(Cc3ccc(C(N)=O)cc3)CC2)ncc1-c1ccccc1.
What is the InChIKey of 4-[[4-[[4-(4-cyano-2,6-dimethylphenoxy)-5-phenylpyrimidin-2-yl]amino]piperidin-1-yl]methyl]benzamide?
The InChIKey is TZXXPKZFVMAJIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32N6O2/c1-21-16-24(18-33)17-22(2)29(21)40-31-28(25-6-4-3-5-7-25)19-35-32(37-31)36-27-12-14-38(15-13-27)20-23-8-10-26(11-9-23)30(34)39/h3-11,16-17,19,27H,12-15,20H2,1-2H3,(H2,34,39)(H,35,36,37).
What are the key properties of 4-[[4-[[4-(4-cyano-2,6-dimethylphenoxy)-5-phenylpyrimidin-2-yl]amino]piperidin-1-yl]methyl]benzamide?
4-[[4-[[4-(4-cyano-2,6-dimethylphenoxy)-5-phenylpyrimidin-2-yl]amino]piperidin-1-yl]methyl]benzamide has a molecular weight of 532.65 g/mol, XLogP of 5.60, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[[4-(4-cyano-2,6-dimethylphenoxy)-5-phenylpyrimidin-2-yl]amino]piperidin-1-yl]methyl]benzamide is sourced from PubChem (CID 152873854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).