4-[[4-[[4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]-5-(2-fluoro-4-pyridinyl)pyrimidin-2-yl]amino]piperidin-1-yl]methyl]benzamide

C33H32FN7O2 — CID 149329341

IUPAC4-[[4-[[4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]-5-(2-fluoro-4-pyridinyl)pyrimidin-2-yl]amino]piperidin-1-yl]methyl]benzamide
SMILESCc1cc(/C=C/C#N)cc(C)c1Oc1nc(NC2CCN(Cc3ccc(C(N)=O)cc3)CC2)ncc1-c1ccnc(F)c1
InChIInChI=1S/C33H32FN7O2/c1-21-16-24(4-3-12-35)17-22(2)30(21)43-32-28(26-9-13-37-29(34)18-26)19-38-33(40-32)39-27-10-14-41(15-11-27)20-23-5-7-25(8-6-23)31(36)42/h3-9,13,16-19,27H,10-11,14-15,20H2,1-2H3,(H2,36,42)(H,38,39,40)/b4-3+
InChIKeyYBZVUYZGYISMEE-ONEGZZNKSA-N
MW577.66 g/mol
LogP5.80
Rot. Bonds9

About 4-[[4-[[4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]-5-(2-fluoro-4-pyridinyl)pyrimidin-2-yl]amino]piperidin-1-yl]methyl]benzamide

4-[[4-[[4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]-5-(2-fluoro-4-pyridinyl)pyrimidin-2-yl]amino]piperidin-1-yl]methyl]benzamide (PubChem CID 149329341) has the molecular formula C33H32FN7O2 and a molecular weight of 577.66 g/mol. Its IUPAC name is 4-[[4-[[4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]-5-(2-fluoro-4-pyridinyl)pyrimidin-2-yl]amino]piperidin-1-yl]methyl]benzamide.

Molecular Properties

Compound Name4-[[4-[[4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]-5-(2-fluoro-4-pyridinyl)pyrimidin-2-yl]amino]piperidin-1-yl]methyl]benzamide
PubChem CID149329341
Molecular FormulaC33H32FN7O2
Molecular Weight577.66 g/mol
Exact Mass577.26
IUPAC Name4-[[4-[[4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]-5-(2-fluoro-4-pyridinyl)pyrimidin-2-yl]amino]piperidin-1-yl]methyl]benzamide
SMILESCc1cc(/C=C/C#N)cc(C)c1Oc1nc(NC2CCN(Cc3ccc(C(N)=O)cc3)CC2)ncc1-c1ccnc(F)c1
InChIInChI=1S/C33H32FN7O2/c1-21-16-24(4-3-12-35)17-22(2)30(21)43-32-28(26-9-13-37-29(34)18-26)19-38-33(40-32)39-27-10-14-41(15-11-27)20-23-5-7-25(8-6-23)31(36)42/h3-9,13,16-19,27H,10-11,14-15,20H2,1-2H3,(H2,36,42)(H,38,39,40)/b4-3+
InChIKeyYBZVUYZGYISMEE-ONEGZZNKSA-N
XLogP5.80
TPSA130.05 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.66
LogP ≤ 55.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-[[4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]-5-(2-fluoro-4-pyridinyl)pyrimidin-2-yl]amino]piperidin-1-yl]methyl]benzamide?
The IUPAC name of 4-[[4-[[4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]-5-(2-fluoro-4-pyridinyl)pyrimidin-2-yl]amino]piperidin-1-yl]methyl]benzamide (CID 149329341) is 4-[[4-[[4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]-5-(2-fluoro-4-pyridinyl)pyrimidin-2-yl]amino]piperidin-1-yl]methyl]benzamide.
What is the SMILES notation for 4-[[4-[[4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]-5-(2-fluoro-4-pyridinyl)pyrimidin-2-yl]amino]piperidin-1-yl]methyl]benzamide?
The canonical SMILES for 4-[[4-[[4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]-5-(2-fluoro-4-pyridinyl)pyrimidin-2-yl]amino]piperidin-1-yl]methyl]benzamide is Cc1cc(/C=C/C#N)cc(C)c1Oc1nc(NC2CCN(Cc3ccc(C(N)=O)cc3)CC2)ncc1-c1ccnc(F)c1.
What is the InChIKey of 4-[[4-[[4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]-5-(2-fluoro-4-pyridinyl)pyrimidin-2-yl]amino]piperidin-1-yl]methyl]benzamide?
The InChIKey is YBZVUYZGYISMEE-ONEGZZNKSA-N. The full InChI is InChI=1S/C33H32FN7O2/c1-21-16-24(4-3-12-35)17-22(2)30(21)43-32-28(26-9-13-37-29(34)18-26)19-38-33(40-32)39-27-10-14-41(15-11-27)20-23-5-7-25(8-6-23)31(36)42/h3-9,13,16-19,27H,10-11,14-15,20H2,1-2H3,(H2,36,42)(H,38,39,40)/b4-3+.
What are the key properties of 4-[[4-[[4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]-5-(2-fluoro-4-pyridinyl)pyrimidin-2-yl]amino]piperidin-1-yl]methyl]benzamide?
4-[[4-[[4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]-5-(2-fluoro-4-pyridinyl)pyrimidin-2-yl]amino]piperidin-1-yl]methyl]benzamide has a molecular weight of 577.66 g/mol, XLogP of 5.80, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[[4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]-5-(2-fluoro-4-pyridinyl)pyrimidin-2-yl]amino]piperidin-1-yl]methyl]benzamide is sourced from PubChem (CID 149329341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).