N-[5-bromo-2-(6-methoxy-3-pyridinyl)-3-pyridinyl]-5,7-difluoro-3-methyl-2-pyridin-2-ylquinolin-4-amine

C26H18BrF2N5O — CID 59631310

IUPACN-[5-bromo-2-(6-methoxy-3-pyridinyl)-3-pyridinyl]-5,7-difluoro-3-methyl-2-pyridin-2-ylquinolin-4-amine
SMILESCOc1ccc(-c2ncc(Br)cc2Nc2c(C)c(-c3ccccn3)nc3cc(F)cc(F)c23)cn1
InChIInChI=1S/C26H18BrF2N5O/c1-14-24(19-5-3-4-8-30-19)33-20-11-17(28)10-18(29)23(20)25(14)34-21-9-16(27)13-32-26(21)15-6-7-22(35-2)31-12-15/h3-13H,1-2H3,(H,33,34)
InChIKeyKHFOLJGTRXGYAY-UHFFFAOYSA-N
MW534.36 g/mol
LogP6.86
Rot. Bonds5

About N-[5-bromo-2-(6-methoxy-3-pyridinyl)-3-pyridinyl]-5,7-difluoro-3-methyl-2-pyridin-2-ylquinolin-4-amine

N-[5-bromo-2-(6-methoxy-3-pyridinyl)-3-pyridinyl]-5,7-difluoro-3-methyl-2-pyridin-2-ylquinolin-4-amine (PubChem CID 59631310) has the molecular formula C26H18BrF2N5O and a molecular weight of 534.36 g/mol. Its IUPAC name is N-[5-bromo-2-(6-methoxy-3-pyridinyl)-3-pyridinyl]-5,7-difluoro-3-methyl-2-pyridin-2-ylquinolin-4-amine.

Molecular Properties

Compound NameN-[5-bromo-2-(6-methoxy-3-pyridinyl)-3-pyridinyl]-5,7-difluoro-3-methyl-2-pyridin-2-ylquinolin-4-amine
PubChem CID59631310
Molecular FormulaC26H18BrF2N5O
Molecular Weight534.36 g/mol
Exact Mass533.07
IUPAC NameN-[5-bromo-2-(6-methoxy-3-pyridinyl)-3-pyridinyl]-5,7-difluoro-3-methyl-2-pyridin-2-ylquinolin-4-amine
SMILESCOc1ccc(-c2ncc(Br)cc2Nc2c(C)c(-c3ccccn3)nc3cc(F)cc(F)c23)cn1
InChIInChI=1S/C26H18BrF2N5O/c1-14-24(19-5-3-4-8-30-19)33-20-11-17(28)10-18(29)23(20)25(14)34-21-9-16(27)13-32-26(21)15-6-7-22(35-2)31-12-15/h3-13H,1-2H3,(H,33,34)
InChIKeyKHFOLJGTRXGYAY-UHFFFAOYSA-N
XLogP6.86
TPSA72.82 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.36
LogP ≤ 56.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[5-bromo-2-(6-methoxy-3-pyridinyl)-3-pyridinyl]-5,7-difluoro-3-methyl-2-pyridin-2-ylquinolin-4-amine?
The IUPAC name of N-[5-bromo-2-(6-methoxy-3-pyridinyl)-3-pyridinyl]-5,7-difluoro-3-methyl-2-pyridin-2-ylquinolin-4-amine (CID 59631310) is N-[5-bromo-2-(6-methoxy-3-pyridinyl)-3-pyridinyl]-5,7-difluoro-3-methyl-2-pyridin-2-ylquinolin-4-amine.
What is the SMILES notation for N-[5-bromo-2-(6-methoxy-3-pyridinyl)-3-pyridinyl]-5,7-difluoro-3-methyl-2-pyridin-2-ylquinolin-4-amine?
The canonical SMILES for N-[5-bromo-2-(6-methoxy-3-pyridinyl)-3-pyridinyl]-5,7-difluoro-3-methyl-2-pyridin-2-ylquinolin-4-amine is COc1ccc(-c2ncc(Br)cc2Nc2c(C)c(-c3ccccn3)nc3cc(F)cc(F)c23)cn1.
What is the InChIKey of N-[5-bromo-2-(6-methoxy-3-pyridinyl)-3-pyridinyl]-5,7-difluoro-3-methyl-2-pyridin-2-ylquinolin-4-amine?
The InChIKey is KHFOLJGTRXGYAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18BrF2N5O/c1-14-24(19-5-3-4-8-30-19)33-20-11-17(28)10-18(29)23(20)25(14)34-21-9-16(27)13-32-26(21)15-6-7-22(35-2)31-12-15/h3-13H,1-2H3,(H,33,34).
What are the key properties of N-[5-bromo-2-(6-methoxy-3-pyridinyl)-3-pyridinyl]-5,7-difluoro-3-methyl-2-pyridin-2-ylquinolin-4-amine?
N-[5-bromo-2-(6-methoxy-3-pyridinyl)-3-pyridinyl]-5,7-difluoro-3-methyl-2-pyridin-2-ylquinolin-4-amine has a molecular weight of 534.36 g/mol, XLogP of 6.86, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-bromo-2-(6-methoxy-3-pyridinyl)-3-pyridinyl]-5,7-difluoro-3-methyl-2-pyridin-2-ylquinolin-4-amine is sourced from PubChem (CID 59631310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).