3-(4-fluorophenoxy)-N-[4-[[4-methyl-6-(4-methylanilino)pyrimidin-2-yl]amino]phenyl]benzamide

C31H26FN5O2 — CID 122286874

IUPAC3-(4-fluorophenoxy)-N-[4-[[4-methyl-6-(4-methylanilino)pyrimidin-2-yl]amino]phenyl]benzamide
SMILESCc1ccc(Nc2cc(C)nc(Nc3ccc(NC(=O)c4cccc(Oc5ccc(F)cc5)c4)cc3)n2)cc1
InChIInChI=1S/C31H26FN5O2/c1-20-6-10-24(11-7-20)34-29-18-21(2)33-31(37-29)36-26-14-12-25(13-15-26)35-30(38)22-4-3-5-28(19-22)39-27-16-8-23(32)9-17-27/h3-19H,1-2H3,(H,35,38)(H2,33,34,36,37)
InChIKeyLPADEDWONYCQGW-UHFFFAOYSA-N
MW519.58 g/mol
LogP7.76
Rot. Bonds8

About 3-(4-fluorophenoxy)-N-[4-[[4-methyl-6-(4-methylanilino)pyrimidin-2-yl]amino]phenyl]benzamide

3-(4-fluorophenoxy)-N-[4-[[4-methyl-6-(4-methylanilino)pyrimidin-2-yl]amino]phenyl]benzamide (PubChem CID 122286874) has the molecular formula C31H26FN5O2 and a molecular weight of 519.58 g/mol. Its IUPAC name is 3-(4-fluorophenoxy)-N-[4-[[4-methyl-6-(4-methylanilino)pyrimidin-2-yl]amino]phenyl]benzamide.

Molecular Properties

Compound Name3-(4-fluorophenoxy)-N-[4-[[4-methyl-6-(4-methylanilino)pyrimidin-2-yl]amino]phenyl]benzamide
PubChem CID122286874
Molecular FormulaC31H26FN5O2
Molecular Weight519.58 g/mol
Exact Mass519.21
IUPAC Name3-(4-fluorophenoxy)-N-[4-[[4-methyl-6-(4-methylanilino)pyrimidin-2-yl]amino]phenyl]benzamide
SMILESCc1ccc(Nc2cc(C)nc(Nc3ccc(NC(=O)c4cccc(Oc5ccc(F)cc5)c4)cc3)n2)cc1
InChIInChI=1S/C31H26FN5O2/c1-20-6-10-24(11-7-20)34-29-18-21(2)33-31(37-29)36-26-14-12-25(13-15-26)35-30(38)22-4-3-5-28(19-22)39-27-16-8-23(32)9-17-27/h3-19H,1-2H3,(H,35,38)(H2,33,34,36,37)
InChIKeyLPADEDWONYCQGW-UHFFFAOYSA-N
XLogP7.76
TPSA88.17 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.58
LogP ≤ 57.76
H-Bond Donors ≤ 53
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-(4-methylanilino)pyrimidin-2-yl]amino]phenyl]benzamide?
The IUPAC name of 3-(4-fluorophenoxy)-N-[4-[[4-methyl-6-(4-methylanilino)pyrimidin-2-yl]amino]phenyl]benzamide (CID 122286874) is 3-(4-fluorophenoxy)-N-[4-[[4-methyl-6-(4-methylanilino)pyrimidin-2-yl]amino]phenyl]benzamide.
What is the SMILES notation for 3-(4-fluorophenoxy)-N-[4-[[4-methyl-6-(4-methylanilino)pyrimidin-2-yl]amino]phenyl]benzamide?
The canonical SMILES for 3-(4-fluorophenoxy)-N-[4-[[4-methyl-6-(4-methylanilino)pyrimidin-2-yl]amino]phenyl]benzamide is Cc1ccc(Nc2cc(C)nc(Nc3ccc(NC(=O)c4cccc(Oc5ccc(F)cc5)c4)cc3)n2)cc1.
What is the InChIKey of 3-(4-fluorophenoxy)-N-[4-[[4-methyl-6-(4-methylanilino)pyrimidin-2-yl]amino]phenyl]benzamide?
The InChIKey is LPADEDWONYCQGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26FN5O2/c1-20-6-10-24(11-7-20)34-29-18-21(2)33-31(37-29)36-26-14-12-25(13-15-26)35-30(38)22-4-3-5-28(19-22)39-27-16-8-23(32)9-17-27/h3-19H,1-2H3,(H,35,38)(H2,33,34,36,37).
What are the key properties of 3-(4-fluorophenoxy)-N-[4-[[4-methyl-6-(4-methylanilino)pyrimidin-2-yl]amino]phenyl]benzamide?
3-(4-fluorophenoxy)-N-[4-[[4-methyl-6-(4-methylanilino)pyrimidin-2-yl]amino]phenyl]benzamide has a molecular weight of 519.58 g/mol, XLogP of 7.76, 8 rotatable bonds, 3 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-(4-methylanilino)pyrimidin-2-yl]amino]phenyl]benzamide is sourced from PubChem (CID 122286874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).