4-[(6-bromo-3-pyridinyl)oxy]-6,7-dimethoxy-N-[(4-methoxyphenyl)methyl]quinolin-2-amine

C24H22BrN3O4 — CID 139337003

IUPAC4-[(6-bromo-3-pyridinyl)oxy]-6,7-dimethoxy-N-[(4-methoxyphenyl)methyl]quinolin-2-amine
SMILESCOc1ccc(CNc2cc(Oc3ccc(Br)nc3)c3cc(OC)c(OC)cc3n2)cc1
InChIInChI=1S/C24H22BrN3O4/c1-29-16-6-4-15(5-7-16)13-27-24-12-20(32-17-8-9-23(25)26-14-17)18-10-21(30-2)22(31-3)11-19(18)28-24/h4-12,14H,13H2,1-3H3,(H,27,28)
InChIKeyXRTFRCPJFVOVEH-UHFFFAOYSA-N
MW496.36 g/mol
LogP5.82
Rot. Bonds8

About 4-[(6-bromo-3-pyridinyl)oxy]-6,7-dimethoxy-N-[(4-methoxyphenyl)methyl]quinolin-2-amine

4-[(6-bromo-3-pyridinyl)oxy]-6,7-dimethoxy-N-[(4-methoxyphenyl)methyl]quinolin-2-amine (PubChem CID 139337003) has the molecular formula C24H22BrN3O4 and a molecular weight of 496.36 g/mol. Its IUPAC name is 4-[(6-bromo-3-pyridinyl)oxy]-6,7-dimethoxy-N-[(4-methoxyphenyl)methyl]quinolin-2-amine.

Molecular Properties

Compound Name4-[(6-bromo-3-pyridinyl)oxy]-6,7-dimethoxy-N-[(4-methoxyphenyl)methyl]quinolin-2-amine
PubChem CID139337003
Molecular FormulaC24H22BrN3O4
Molecular Weight496.36 g/mol
Exact Mass495.08
IUPAC Name4-[(6-bromo-3-pyridinyl)oxy]-6,7-dimethoxy-N-[(4-methoxyphenyl)methyl]quinolin-2-amine
SMILESCOc1ccc(CNc2cc(Oc3ccc(Br)nc3)c3cc(OC)c(OC)cc3n2)cc1
InChIInChI=1S/C24H22BrN3O4/c1-29-16-6-4-15(5-7-16)13-27-24-12-20(32-17-8-9-23(25)26-14-17)18-10-21(30-2)22(31-3)11-19(18)28-24/h4-12,14H,13H2,1-3H3,(H,27,28)
InChIKeyXRTFRCPJFVOVEH-UHFFFAOYSA-N
XLogP5.82
TPSA74.73 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.36
LogP ≤ 55.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze 4-[(6-bromo-3-pyridinyl)oxy]-6,7-dimethoxy-N-[(4-methoxyphenyl)methyl]quinolin-2-amine with MolForge

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Related Compounds

4-[(6-bromo-3-pyridinyl)oxy]-N-[(4-ethoxyphenyl)methyl]-6,7-dimethoxyquinolin-2-amine
CID 155315706
7-bromo-N-[(4-methoxyphenyl)methyl]-4-methyl-1,5-naphthyridin-2-amine
CID 166460553
N-[(4-bromophenyl)methyl]-5-methoxypyridin-2-amine
CID 103802163
3-bromo-N-[(4-methoxyphenyl)methyl]-1,6-naphthyridin-7-amine
CID 164934777
6-bromo-N-[(3,4,5-trimethoxyphenyl)methyl]pyridin-3-amine
CID 103926109
N-[(4-methoxyphenyl)methyl]-5-(5-methylpyrimidin-2-yl)oxypyridin-2-amine
CID 158165887
N-[(4-methoxyphenyl)methyl]-5-propan-2-ylpyridin-2-amine
CID 118954417
6-bromo-N-[(4-methoxyphenyl)methyl]pyridine-3-carboxamide
CID 66462090
methyl 6-bromo-4-[(4-methoxyphenyl)methylamino]pyridine-3-carboxylate
CID 175275211
4-bromo-7-methoxy-6-[(4-methoxyphenyl)methoxy]cinnoline
CID 68954929
6-N-[2-(3,4-dimethoxyphenyl)ethyl]-4-N-[(4-methoxyphenyl)methyl]pyrimidine-4,6-diamine
CID 112860212
6-N-ethyl-4-N-[(4-methoxyphenyl)methyl]-2-methylpyrimidine-4,6-diamine
CID 80785216

Frequently Asked Questions

What is the IUPAC name of 4-[(6-bromo-3-pyridinyl)oxy]-6,7-dimethoxy-N-[(4-methoxyphenyl)methyl]quinolin-2-amine?
The IUPAC name of 4-[(6-bromo-3-pyridinyl)oxy]-6,7-dimethoxy-N-[(4-methoxyphenyl)methyl]quinolin-2-amine (CID 139337003) is 4-[(6-bromo-3-pyridinyl)oxy]-6,7-dimethoxy-N-[(4-methoxyphenyl)methyl]quinolin-2-amine.
What is the SMILES notation for 4-[(6-bromo-3-pyridinyl)oxy]-6,7-dimethoxy-N-[(4-methoxyphenyl)methyl]quinolin-2-amine?
The canonical SMILES for 4-[(6-bromo-3-pyridinyl)oxy]-6,7-dimethoxy-N-[(4-methoxyphenyl)methyl]quinolin-2-amine is COc1ccc(CNc2cc(Oc3ccc(Br)nc3)c3cc(OC)c(OC)cc3n2)cc1.
What is the InChIKey of 4-[(6-bromo-3-pyridinyl)oxy]-6,7-dimethoxy-N-[(4-methoxyphenyl)methyl]quinolin-2-amine?
The InChIKey is XRTFRCPJFVOVEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22BrN3O4/c1-29-16-6-4-15(5-7-16)13-27-24-12-20(32-17-8-9-23(25)26-14-17)18-10-21(30-2)22(31-3)11-19(18)28-24/h4-12,14H,13H2,1-3H3,(H,27,28).
What are the key properties of 4-[(6-bromo-3-pyridinyl)oxy]-6,7-dimethoxy-N-[(4-methoxyphenyl)methyl]quinolin-2-amine?
4-[(6-bromo-3-pyridinyl)oxy]-6,7-dimethoxy-N-[(4-methoxyphenyl)methyl]quinolin-2-amine has a molecular weight of 496.36 g/mol, XLogP of 5.82, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(6-bromo-3-pyridinyl)oxy]-6,7-dimethoxy-N-[(4-methoxyphenyl)methyl]quinolin-2-amine is sourced from PubChem (CID 139337003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).