3-[7-(2-fluoropyrimidin-5-yl)quinolin-4-yl]oxy-2-methyl-N-(pyridin-4-ylmethyl)benzamide

C27H20FN5O2 — CID 155778981

IUPAC3-[7-(2-fluoropyrimidin-5-yl)quinolin-4-yl]oxy-2-methyl-N-(pyridin-4-ylmethyl)benzamide
SMILESCc1c(Oc2ccnc3cc(-c4cnc(F)nc4)ccc23)cccc1C(=O)NCc1ccncc1
InChIInChI=1S/C27H20FN5O2/c1-17-21(26(34)31-14-18-7-10-29-11-8-18)3-2-4-24(17)35-25-9-12-30-23-13-19(5-6-22(23)25)20-15-32-27(28)33-16-20/h2-13,15-16H,14H2,1H3,(H,31,34)
InChIKeyKVWCWIBSVKWYSM-UHFFFAOYSA-N
MW465.49 g/mol
LogP5.26
Rot. Bonds6

About 3-[7-(2-fluoropyrimidin-5-yl)quinolin-4-yl]oxy-2-methyl-N-(pyridin-4-ylmethyl)benzamide

3-[7-(2-fluoropyrimidin-5-yl)quinolin-4-yl]oxy-2-methyl-N-(pyridin-4-ylmethyl)benzamide (PubChem CID 155778981) has the molecular formula C27H20FN5O2 and a molecular weight of 465.49 g/mol. Its IUPAC name is 3-[7-(2-fluoropyrimidin-5-yl)quinolin-4-yl]oxy-2-methyl-N-(pyridin-4-ylmethyl)benzamide.

Molecular Properties

Compound Name3-[7-(2-fluoropyrimidin-5-yl)quinolin-4-yl]oxy-2-methyl-N-(pyridin-4-ylmethyl)benzamide
PubChem CID155778981
Molecular FormulaC27H20FN5O2
Molecular Weight465.49 g/mol
Exact Mass465.16
IUPAC Name3-[7-(2-fluoropyrimidin-5-yl)quinolin-4-yl]oxy-2-methyl-N-(pyridin-4-ylmethyl)benzamide
SMILESCc1c(Oc2ccnc3cc(-c4cnc(F)nc4)ccc23)cccc1C(=O)NCc1ccncc1
InChIInChI=1S/C27H20FN5O2/c1-17-21(26(34)31-14-18-7-10-29-11-8-18)3-2-4-24(17)35-25-9-12-30-23-13-19(5-6-22(23)25)20-15-32-27(28)33-16-20/h2-13,15-16H,14H2,1H3,(H,31,34)
InChIKeyKVWCWIBSVKWYSM-UHFFFAOYSA-N
XLogP5.26
TPSA89.89 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.49
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[7-(2-fluoropyrimidin-5-yl)quinolin-4-yl]oxy-2-methyl-N-(pyridin-4-ylmethyl)benzamide?
The IUPAC name of 3-[7-(2-fluoropyrimidin-5-yl)quinolin-4-yl]oxy-2-methyl-N-(pyridin-4-ylmethyl)benzamide (CID 155778981) is 3-[7-(2-fluoropyrimidin-5-yl)quinolin-4-yl]oxy-2-methyl-N-(pyridin-4-ylmethyl)benzamide.
What is the SMILES notation for 3-[7-(2-fluoropyrimidin-5-yl)quinolin-4-yl]oxy-2-methyl-N-(pyridin-4-ylmethyl)benzamide?
The canonical SMILES for 3-[7-(2-fluoropyrimidin-5-yl)quinolin-4-yl]oxy-2-methyl-N-(pyridin-4-ylmethyl)benzamide is Cc1c(Oc2ccnc3cc(-c4cnc(F)nc4)ccc23)cccc1C(=O)NCc1ccncc1.
What is the InChIKey of 3-[7-(2-fluoropyrimidin-5-yl)quinolin-4-yl]oxy-2-methyl-N-(pyridin-4-ylmethyl)benzamide?
The InChIKey is KVWCWIBSVKWYSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20FN5O2/c1-17-21(26(34)31-14-18-7-10-29-11-8-18)3-2-4-24(17)35-25-9-12-30-23-13-19(5-6-22(23)25)20-15-32-27(28)33-16-20/h2-13,15-16H,14H2,1H3,(H,31,34).
What are the key properties of 3-[7-(2-fluoropyrimidin-5-yl)quinolin-4-yl]oxy-2-methyl-N-(pyridin-4-ylmethyl)benzamide?
3-[7-(2-fluoropyrimidin-5-yl)quinolin-4-yl]oxy-2-methyl-N-(pyridin-4-ylmethyl)benzamide has a molecular weight of 465.49 g/mol, XLogP of 5.26, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[7-(2-fluoropyrimidin-5-yl)quinolin-4-yl]oxy-2-methyl-N-(pyridin-4-ylmethyl)benzamide is sourced from PubChem (CID 155778981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).