3-fluoro-N-[[5-methoxy-6-(2-methyl-4-pyridinyl)-3-pyridinyl]methyl]-4-quinolin-6-ylpyridin-2-amine

C27H22FN5O — CID 129033215

IUPAC3-fluoro-N-[[5-methoxy-6-(2-methyl-4-pyridinyl)-3-pyridinyl]methyl]-4-quinolin-6-ylpyridin-2-amine
SMILESCOc1cc(CNc2nccc(-c3ccc4ncccc4c3)c2F)cnc1-c1ccnc(C)c1
InChIInChI=1S/C27H22FN5O/c1-17-12-21(7-10-29-17)26-24(34-2)13-18(15-32-26)16-33-27-25(28)22(8-11-31-27)19-5-6-23-20(14-19)4-3-9-30-23/h3-15H,16H2,1-2H3,(H,31,33)
InChIKeyGRDBIJVHYJQNPX-UHFFFAOYSA-N
MW451.51 g/mol
LogP5.82
Rot. Bonds6

About 3-fluoro-N-[[5-methoxy-6-(2-methyl-4-pyridinyl)-3-pyridinyl]methyl]-4-quinolin-6-ylpyridin-2-amine

3-fluoro-N-[[5-methoxy-6-(2-methyl-4-pyridinyl)-3-pyridinyl]methyl]-4-quinolin-6-ylpyridin-2-amine (PubChem CID 129033215) has the molecular formula C27H22FN5O and a molecular weight of 451.51 g/mol. Its IUPAC name is 3-fluoro-N-[[5-methoxy-6-(2-methyl-4-pyridinyl)-3-pyridinyl]methyl]-4-quinolin-6-ylpyridin-2-amine.

Molecular Properties

Compound Name3-fluoro-N-[[5-methoxy-6-(2-methyl-4-pyridinyl)-3-pyridinyl]methyl]-4-quinolin-6-ylpyridin-2-amine
PubChem CID129033215
Molecular FormulaC27H22FN5O
Molecular Weight451.51 g/mol
Exact Mass451.18
IUPAC Name3-fluoro-N-[[5-methoxy-6-(2-methyl-4-pyridinyl)-3-pyridinyl]methyl]-4-quinolin-6-ylpyridin-2-amine
SMILESCOc1cc(CNc2nccc(-c3ccc4ncccc4c3)c2F)cnc1-c1ccnc(C)c1
InChIInChI=1S/C27H22FN5O/c1-17-12-21(7-10-29-17)26-24(34-2)13-18(15-32-26)16-33-27-25(28)22(8-11-31-27)19-5-6-23-20(14-19)4-3-9-30-23/h3-15H,16H2,1-2H3,(H,31,33)
InChIKeyGRDBIJVHYJQNPX-UHFFFAOYSA-N
XLogP5.82
TPSA72.82 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.51
LogP ≤ 55.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N-[[5-methoxy-6-(2-methyl-4-pyridinyl)-3-pyridinyl]methyl]-4-quinolin-6-ylpyridin-2-amine?
The IUPAC name of 3-fluoro-N-[[5-methoxy-6-(2-methyl-4-pyridinyl)-3-pyridinyl]methyl]-4-quinolin-6-ylpyridin-2-amine (CID 129033215) is 3-fluoro-N-[[5-methoxy-6-(2-methyl-4-pyridinyl)-3-pyridinyl]methyl]-4-quinolin-6-ylpyridin-2-amine.
What is the SMILES notation for 3-fluoro-N-[[5-methoxy-6-(2-methyl-4-pyridinyl)-3-pyridinyl]methyl]-4-quinolin-6-ylpyridin-2-amine?
The canonical SMILES for 3-fluoro-N-[[5-methoxy-6-(2-methyl-4-pyridinyl)-3-pyridinyl]methyl]-4-quinolin-6-ylpyridin-2-amine is COc1cc(CNc2nccc(-c3ccc4ncccc4c3)c2F)cnc1-c1ccnc(C)c1.
What is the InChIKey of 3-fluoro-N-[[5-methoxy-6-(2-methyl-4-pyridinyl)-3-pyridinyl]methyl]-4-quinolin-6-ylpyridin-2-amine?
The InChIKey is GRDBIJVHYJQNPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22FN5O/c1-17-12-21(7-10-29-17)26-24(34-2)13-18(15-32-26)16-33-27-25(28)22(8-11-31-27)19-5-6-23-20(14-19)4-3-9-30-23/h3-15H,16H2,1-2H3,(H,31,33).
What are the key properties of 3-fluoro-N-[[5-methoxy-6-(2-methyl-4-pyridinyl)-3-pyridinyl]methyl]-4-quinolin-6-ylpyridin-2-amine?
3-fluoro-N-[[5-methoxy-6-(2-methyl-4-pyridinyl)-3-pyridinyl]methyl]-4-quinolin-6-ylpyridin-2-amine has a molecular weight of 451.51 g/mol, XLogP of 5.82, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-N-[[5-methoxy-6-(2-methyl-4-pyridinyl)-3-pyridinyl]methyl]-4-quinolin-6-ylpyridin-2-amine is sourced from PubChem (CID 129033215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).