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

C30H30N6O3 — CID 164627384

IUPAC4-[[4-[[4-(4-cyano-2,6-dimethylphenoxy)-5-(furan-3-yl)pyrimidin-2-yl]amino]piperidin-1-yl]methyl]benzamide
SMILESCc1cc(C#N)cc(C)c1Oc1nc(NC2CCN(Cc3ccc(C(N)=O)cc3)CC2)ncc1-c1ccoc1
InChIInChI=1S/C30H30N6O3/c1-19-13-22(15-31)14-20(2)27(19)39-29-26(24-9-12-38-18-24)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)
InChIKeyCZCJQHRENYWCNB-UHFFFAOYSA-N
MW522.61 g/mol
LogP5.19
Rot. Bonds8

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

4-[[4-[[4-(4-cyano-2,6-dimethylphenoxy)-5-(furan-3-yl)pyrimidin-2-yl]amino]piperidin-1-yl]methyl]benzamide (PubChem CID 164627384) has the molecular formula C30H30N6O3 and a molecular weight of 522.61 g/mol. Its IUPAC name is 4-[[4-[[4-(4-cyano-2,6-dimethylphenoxy)-5-(furan-3-yl)pyrimidin-2-yl]amino]piperidin-1-yl]methyl]benzamide.

Molecular Properties

Compound Name4-[[4-[[4-(4-cyano-2,6-dimethylphenoxy)-5-(furan-3-yl)pyrimidin-2-yl]amino]piperidin-1-yl]methyl]benzamide
PubChem CID164627384
Molecular FormulaC30H30N6O3
Molecular Weight522.61 g/mol
Exact Mass522.24
IUPAC Name4-[[4-[[4-(4-cyano-2,6-dimethylphenoxy)-5-(furan-3-yl)pyrimidin-2-yl]amino]piperidin-1-yl]methyl]benzamide
SMILESCc1cc(C#N)cc(C)c1Oc1nc(NC2CCN(Cc3ccc(C(N)=O)cc3)CC2)ncc1-c1ccoc1
InChIInChI=1S/C30H30N6O3/c1-19-13-22(15-31)14-20(2)27(19)39-29-26(24-9-12-38-18-24)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)
InChIKeyCZCJQHRENYWCNB-UHFFFAOYSA-N
XLogP5.19
TPSA130.30 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.61
LogP ≤ 55.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 4-[[4-[[4-(4-cyano-2,6-dimethylphenoxy)-5-(furan-3-yl)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
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)benzamide
CID 52945178
3-(4-{[4-(4-Cyano-2,6-dimethylphenoxy)-5-(trifluoromethyl)pyrimidin-2-yl]amino}piperidin-1-yl)benzamide
CID 52950108
4-[[4-[[4-(4-Cyano-2,6-dimethyl-phenoxy)-5-(2-furyl)pyrimidin-2-yl]amino]-1-piperidyl]methyl]benzamide
CID 147436040
4-[[4-[[4-(4-Cyano-2,6-dimethyl-phenoxy)-5-(3-thienyl)pyrimidin-2-yl]amino]-1-piperidyl]methyl]benzamide
CID 147941336
4-[[4-[[4-(4-Cyano-2,6-dimethyl-phenoxy)-5-(2-thienyl)pyrimidin-2-yl]amino]-1-piperidyl]methyl]benzamide
CID 147979032
4-[[4-[[4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]-5-pyridin-4-ylpyrimidin-2-yl]amino]piperidin-1-yl]methyl]benzamide
CID 149176025
4-[[4-[[4-[4-[(E)-2-cyanovinyl]-2,6-dimethyl-phenoxy]-5-(2-fluoro-4-pyridyl)pyrimidin-2-yl]amino]-1-piperidyl]methyl]benzamide
CID 149329341

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[[4-(4-cyano-2,6-dimethylphenoxy)-5-(furan-3-yl)pyrimidin-2-yl]amino]piperidin-1-yl]methyl]benzamide?
The IUPAC name of 4-[[4-[[4-(4-cyano-2,6-dimethylphenoxy)-5-(furan-3-yl)pyrimidin-2-yl]amino]piperidin-1-yl]methyl]benzamide (CID 164627384) is 4-[[4-[[4-(4-cyano-2,6-dimethylphenoxy)-5-(furan-3-yl)pyrimidin-2-yl]amino]piperidin-1-yl]methyl]benzamide.
What is the SMILES notation for 4-[[4-[[4-(4-cyano-2,6-dimethylphenoxy)-5-(furan-3-yl)pyrimidin-2-yl]amino]piperidin-1-yl]methyl]benzamide?
The canonical SMILES for 4-[[4-[[4-(4-cyano-2,6-dimethylphenoxy)-5-(furan-3-yl)pyrimidin-2-yl]amino]piperidin-1-yl]methyl]benzamide is Cc1cc(C#N)cc(C)c1Oc1nc(NC2CCN(Cc3ccc(C(N)=O)cc3)CC2)ncc1-c1ccoc1.
What is the InChIKey of 4-[[4-[[4-(4-cyano-2,6-dimethylphenoxy)-5-(furan-3-yl)pyrimidin-2-yl]amino]piperidin-1-yl]methyl]benzamide?
The InChIKey is CZCJQHRENYWCNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30N6O3/c1-19-13-22(15-31)14-20(2)27(19)39-29-26(24-9-12-38-18-24)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-(furan-3-yl)pyrimidin-2-yl]amino]piperidin-1-yl]methyl]benzamide?
4-[[4-[[4-(4-cyano-2,6-dimethylphenoxy)-5-(furan-3-yl)pyrimidin-2-yl]amino]piperidin-1-yl]methyl]benzamide has a molecular weight of 522.61 g/mol, XLogP of 5.19, 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-(furan-3-yl)pyrimidin-2-yl]amino]piperidin-1-yl]methyl]benzamide is sourced from PubChem (CID 164627384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).