3-(4-fluorophenoxy)-N-[4-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]phenyl]benzamide

C28H26FN5O2 — CID 122287675

IUPAC3-(4-fluorophenoxy)-N-[4-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]phenyl]benzamide
SMILESCc1cc(N2CCCC2)nc(Nc2ccc(NC(=O)c3cccc(Oc4ccc(F)cc4)c3)cc2)n1
InChIInChI=1S/C28H26FN5O2/c1-19-17-26(34-15-2-3-16-34)33-28(30-19)32-23-11-9-22(10-12-23)31-27(35)20-5-4-6-25(18-20)36-24-13-7-21(29)8-14-24/h4-14,17-18H,2-3,15-16H2,1H3,(H,31,35)(H,30,32,33)
InChIKeyMDSHUBZQLIUYDM-UHFFFAOYSA-N
MW483.55 g/mol
LogP6.31
Rot. Bonds7

About 3-(4-fluorophenoxy)-N-[4-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]phenyl]benzamide

3-(4-fluorophenoxy)-N-[4-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]phenyl]benzamide (PubChem CID 122287675) has the molecular formula C28H26FN5O2 and a molecular weight of 483.55 g/mol. Its IUPAC name is 3-(4-fluorophenoxy)-N-[4-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]phenyl]benzamide.

Molecular Properties

Compound Name3-(4-fluorophenoxy)-N-[4-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]phenyl]benzamide
PubChem CID122287675
Molecular FormulaC28H26FN5O2
Molecular Weight483.55 g/mol
Exact Mass483.21
IUPAC Name3-(4-fluorophenoxy)-N-[4-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]phenyl]benzamide
SMILESCc1cc(N2CCCC2)nc(Nc2ccc(NC(=O)c3cccc(Oc4ccc(F)cc4)c3)cc2)n1
InChIInChI=1S/C28H26FN5O2/c1-19-17-26(34-15-2-3-16-34)33-28(30-19)32-23-11-9-22(10-12-23)31-27(35)20-5-4-6-25(18-20)36-24-13-7-21(29)8-14-24/h4-14,17-18H,2-3,15-16H2,1H3,(H,31,35)(H,30,32,33)
InChIKeyMDSHUBZQLIUYDM-UHFFFAOYSA-N
XLogP6.31
TPSA79.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.55
LogP ≤ 56.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenoxy)-N-[4-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]phenyl]benzamide?
The IUPAC name of 3-(4-fluorophenoxy)-N-[4-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]phenyl]benzamide (CID 122287675) is 3-(4-fluorophenoxy)-N-[4-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]phenyl]benzamide.
What is the SMILES notation for 3-(4-fluorophenoxy)-N-[4-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]phenyl]benzamide?
The canonical SMILES for 3-(4-fluorophenoxy)-N-[4-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]phenyl]benzamide is Cc1cc(N2CCCC2)nc(Nc2ccc(NC(=O)c3cccc(Oc4ccc(F)cc4)c3)cc2)n1.
What is the InChIKey of 3-(4-fluorophenoxy)-N-[4-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]phenyl]benzamide?
The InChIKey is MDSHUBZQLIUYDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26FN5O2/c1-19-17-26(34-15-2-3-16-34)33-28(30-19)32-23-11-9-22(10-12-23)31-27(35)20-5-4-6-25(18-20)36-24-13-7-21(29)8-14-24/h4-14,17-18H,2-3,15-16H2,1H3,(H,31,35)(H,30,32,33).
What are the key properties of 3-(4-fluorophenoxy)-N-[4-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]phenyl]benzamide?
3-(4-fluorophenoxy)-N-[4-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]phenyl]benzamide has a molecular weight of 483.55 g/mol, XLogP of 6.31, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenoxy)-N-[4-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]phenyl]benzamide is sourced from PubChem (CID 122287675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).