N-[5-[(E)-2-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]pyrimidin-5-yl]ethenyl]-2-pyridinyl]acetamide

C26H21ClFN5O2 — CID 11533260

IUPACN-[5-[(E)-2-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]pyrimidin-5-yl]ethenyl]-2-pyridinyl]acetamide
SMILESCC(=O)Nc1ccc(/C=C/c2cncnc2Nc2ccc(OCc3cccc(F)c3)c(Cl)c2)cn1
InChIInChI=1S/C26H21ClFN5O2/c1-17(34)32-25-10-6-18(13-30-25)5-7-20-14-29-16-31-26(20)33-22-8-9-24(23(27)12-22)35-15-19-3-2-4-21(28)11-19/h2-14,16H,15H2,1H3,(H,29,31,33)(H,30,32,34)/b7-5+
InChIKeyGELMAFGGEPVDKJ-FNORWQNLSA-N
MW489.94 g/mol
LogP6.12
Rot. Bonds8

About N-[5-[(E)-2-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]pyrimidin-5-yl]ethenyl]-2-pyridinyl]acetamide

N-[5-[(E)-2-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]pyrimidin-5-yl]ethenyl]-2-pyridinyl]acetamide (PubChem CID 11533260) has the molecular formula C26H21ClFN5O2 and a molecular weight of 489.94 g/mol. Its IUPAC name is N-[5-[(E)-2-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]pyrimidin-5-yl]ethenyl]-2-pyridinyl]acetamide.

Molecular Properties

Compound NameN-[5-[(E)-2-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]pyrimidin-5-yl]ethenyl]-2-pyridinyl]acetamide
PubChem CID11533260
Molecular FormulaC26H21ClFN5O2
Molecular Weight489.94 g/mol
Exact Mass489.14
IUPAC NameN-[5-[(E)-2-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]pyrimidin-5-yl]ethenyl]-2-pyridinyl]acetamide
SMILESCC(=O)Nc1ccc(/C=C/c2cncnc2Nc2ccc(OCc3cccc(F)c3)c(Cl)c2)cn1
InChIInChI=1S/C26H21ClFN5O2/c1-17(34)32-25-10-6-18(13-30-25)5-7-20-14-29-16-31-26(20)33-22-8-9-24(23(27)12-22)35-15-19-3-2-4-21(28)11-19/h2-14,16H,15H2,1H3,(H,29,31,33)(H,30,32,34)/b7-5+
InChIKeyGELMAFGGEPVDKJ-FNORWQNLSA-N
XLogP6.12
TPSA89.03 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.94
LogP ≤ 56.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[5-[(E)-2-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]pyrimidin-5-yl]ethenyl]-2-pyridinyl]acetamide?
The IUPAC name of N-[5-[(E)-2-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]pyrimidin-5-yl]ethenyl]-2-pyridinyl]acetamide (CID 11533260) is N-[5-[(E)-2-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]pyrimidin-5-yl]ethenyl]-2-pyridinyl]acetamide.
What is the SMILES notation for N-[5-[(E)-2-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]pyrimidin-5-yl]ethenyl]-2-pyridinyl]acetamide?
The canonical SMILES for N-[5-[(E)-2-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]pyrimidin-5-yl]ethenyl]-2-pyridinyl]acetamide is CC(=O)Nc1ccc(/C=C/c2cncnc2Nc2ccc(OCc3cccc(F)c3)c(Cl)c2)cn1.
What is the InChIKey of N-[5-[(E)-2-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]pyrimidin-5-yl]ethenyl]-2-pyridinyl]acetamide?
The InChIKey is GELMAFGGEPVDKJ-FNORWQNLSA-N. The full InChI is InChI=1S/C26H21ClFN5O2/c1-17(34)32-25-10-6-18(13-30-25)5-7-20-14-29-16-31-26(20)33-22-8-9-24(23(27)12-22)35-15-19-3-2-4-21(28)11-19/h2-14,16H,15H2,1H3,(H,29,31,33)(H,30,32,34)/b7-5+.
What are the key properties of N-[5-[(E)-2-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]pyrimidin-5-yl]ethenyl]-2-pyridinyl]acetamide?
N-[5-[(E)-2-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]pyrimidin-5-yl]ethenyl]-2-pyridinyl]acetamide has a molecular weight of 489.94 g/mol, XLogP of 6.12, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(E)-2-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]pyrimidin-5-yl]ethenyl]-2-pyridinyl]acetamide is sourced from PubChem (CID 11533260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).