2-[2-[3-fluoro-2-methoxy-5-[(2-pyridin-4-ylquinolin-4-yl)amino]phenyl]-4-pyridinyl]-N-(4-methoxy-3-methylphenyl)quinolin-4-amine

C43H33FN6O2 — CID 143235183

IUPAC2-[2-[3-fluoro-2-methoxy-5-[(2-pyridin-4-ylquinolin-4-yl)amino]phenyl]-4-pyridinyl]-N-(4-methoxy-3-methylphenyl)quinolin-4-amine
SMILESCOc1ccc(Nc2cc(-c3ccnc(-c4cc(Nc5cc(-c6ccncc6)nc6ccccc56)cc(F)c4OC)c3)nc3ccccc23)cc1C
InChIInChI=1S/C43H33FN6O2/c1-26-20-29(12-13-42(26)51-2)47-40-25-38(50-36-11-7-4-8-31(36)40)28-16-19-46-39(21-28)33-22-30(23-34(44)43(33)52-3)48-41-24-37(27-14-17-45-18-15-27)49-35-10-6-5-9-32(35)41/h4-25H,1-3H3,(H,47,50)(H,48,49)
InChIKeyMHIICRNNNDDDJB-UHFFFAOYSA-N
MW684.78 g/mol
LogP10.53
Rot. Bonds9

About 2-[2-[3-fluoro-2-methoxy-5-[(2-pyridin-4-ylquinolin-4-yl)amino]phenyl]-4-pyridinyl]-N-(4-methoxy-3-methylphenyl)quinolin-4-amine

2-[2-[3-fluoro-2-methoxy-5-[(2-pyridin-4-ylquinolin-4-yl)amino]phenyl]-4-pyridinyl]-N-(4-methoxy-3-methylphenyl)quinolin-4-amine (PubChem CID 143235183) has the molecular formula C43H33FN6O2 and a molecular weight of 684.78 g/mol. Its IUPAC name is 2-[2-[3-fluoro-2-methoxy-5-[(2-pyridin-4-ylquinolin-4-yl)amino]phenyl]-4-pyridinyl]-N-(4-methoxy-3-methylphenyl)quinolin-4-amine.

Molecular Properties

Compound Name2-[2-[3-fluoro-2-methoxy-5-[(2-pyridin-4-ylquinolin-4-yl)amino]phenyl]-4-pyridinyl]-N-(4-methoxy-3-methylphenyl)quinolin-4-amine
PubChem CID143235183
Molecular FormulaC43H33FN6O2
Molecular Weight684.78 g/mol
Exact Mass684.26
IUPAC Name2-[2-[3-fluoro-2-methoxy-5-[(2-pyridin-4-ylquinolin-4-yl)amino]phenyl]-4-pyridinyl]-N-(4-methoxy-3-methylphenyl)quinolin-4-amine
SMILESCOc1ccc(Nc2cc(-c3ccnc(-c4cc(Nc5cc(-c6ccncc6)nc6ccccc56)cc(F)c4OC)c3)nc3ccccc23)cc1C
InChIInChI=1S/C43H33FN6O2/c1-26-20-29(12-13-42(26)51-2)47-40-25-38(50-36-11-7-4-8-31(36)40)28-16-19-46-39(21-28)33-22-30(23-34(44)43(33)52-3)48-41-24-37(27-14-17-45-18-15-27)49-35-10-6-5-9-32(35)41/h4-25H,1-3H3,(H,47,50)(H,48,49)
InChIKeyMHIICRNNNDDDJB-UHFFFAOYSA-N
XLogP10.53
TPSA94.08 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500684.78
LogP ≤ 510.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-[2-[3-fluoro-2-methoxy-5-[(2-pyridin-4-ylquinolin-4-yl)amino]phenyl]-4-pyridinyl]-N-(4-methoxy-3-methylphenyl)quinolin-4-amine with MolForge

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Launch Full Analysis

Related Compounds

5-Fluoro-8-(4-(4-(6-methoxyquinolin-8-yl)piperazin-1-yl)piperidin-1-yl)Quinoline
CID 12004142
5-Fluoro-4-methoxy-8-{4-[4-(6-methoxyquinolin-8-yl)piperazin-1-yl]piperidin-1-yl}-2-(trifluoromethyl)quinoline
CID 12004141
8-{4-[4-(6-Methoxyquinolin-8-yl)piperazin-1-yl]piperidin-1-yl}-3-methylquinoline
CID 12004199
5-Fluoro-8-{4-[4-(6-methoxyquinolin-8-yl)piperazin-1-yl]piperidin-1-yl}-3-(trifluoromethyl)-quinoline
CID 12004255
3,5-Difluoro-8-{4-[4-(6-methoxyquinolin-8-yl)piperazin-1-yl]piperidin-1-yl}quinoline
CID 12004280
N-(4-methoxyphenyl)quinolin-4-amine
CID 739629
N-(4-(3-(piperidin-1-yl)propoxy)phenyl)quinolin-4-amine
CID 10067161
3-Fluoro-8-{4-[4-(6-methoxyquinolin-8-yl)piperazin-1-yl]piperidin-1-yl}Quinoline
CID 46238348
7-Fluoro-8-{4-[4-(6-methoxyquinolin-8-yl)piperazin-1-yl]piperidin-1-yl}Quinoline
CID 12004114
5-Fluoro-8-{4-[4-(6-methoxyquinolin-8-yl)piperazin-1-yl]piperidin-1-yl}-2,4-dimethylquinoline
CID 12004223
6-Fluoro-8-{4-[4-(6-methoxyquinolin-8-yl)piperazin-1-yl]piperidin-1-yl}Quinoline
CID 12004227
4-Methoxy-8-{4-[4-(6-methoxyquinolin-8-yl)piperazin-1-yl]piperidin-1-yl}-2-(trifluoromethyl)-quinoline
CID 12004253

Frequently Asked Questions

What is the IUPAC name of 2-[2-[3-fluoro-2-methoxy-5-[(2-pyridin-4-ylquinolin-4-yl)amino]phenyl]-4-pyridinyl]-N-(4-methoxy-3-methylphenyl)quinolin-4-amine?
The IUPAC name of 2-[2-[3-fluoro-2-methoxy-5-[(2-pyridin-4-ylquinolin-4-yl)amino]phenyl]-4-pyridinyl]-N-(4-methoxy-3-methylphenyl)quinolin-4-amine (CID 143235183) is 2-[2-[3-fluoro-2-methoxy-5-[(2-pyridin-4-ylquinolin-4-yl)amino]phenyl]-4-pyridinyl]-N-(4-methoxy-3-methylphenyl)quinolin-4-amine.
What is the SMILES notation for 2-[2-[3-fluoro-2-methoxy-5-[(2-pyridin-4-ylquinolin-4-yl)amino]phenyl]-4-pyridinyl]-N-(4-methoxy-3-methylphenyl)quinolin-4-amine?
The canonical SMILES for 2-[2-[3-fluoro-2-methoxy-5-[(2-pyridin-4-ylquinolin-4-yl)amino]phenyl]-4-pyridinyl]-N-(4-methoxy-3-methylphenyl)quinolin-4-amine is COc1ccc(Nc2cc(-c3ccnc(-c4cc(Nc5cc(-c6ccncc6)nc6ccccc56)cc(F)c4OC)c3)nc3ccccc23)cc1C.
What is the InChIKey of 2-[2-[3-fluoro-2-methoxy-5-[(2-pyridin-4-ylquinolin-4-yl)amino]phenyl]-4-pyridinyl]-N-(4-methoxy-3-methylphenyl)quinolin-4-amine?
The InChIKey is MHIICRNNNDDDJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H33FN6O2/c1-26-20-29(12-13-42(26)51-2)47-40-25-38(50-36-11-7-4-8-31(36)40)28-16-19-46-39(21-28)33-22-30(23-34(44)43(33)52-3)48-41-24-37(27-14-17-45-18-15-27)49-35-10-6-5-9-32(35)41/h4-25H,1-3H3,(H,47,50)(H,48,49).
What are the key properties of 2-[2-[3-fluoro-2-methoxy-5-[(2-pyridin-4-ylquinolin-4-yl)amino]phenyl]-4-pyridinyl]-N-(4-methoxy-3-methylphenyl)quinolin-4-amine?
2-[2-[3-fluoro-2-methoxy-5-[(2-pyridin-4-ylquinolin-4-yl)amino]phenyl]-4-pyridinyl]-N-(4-methoxy-3-methylphenyl)quinolin-4-amine has a molecular weight of 684.78 g/mol, XLogP of 10.53, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[3-fluoro-2-methoxy-5-[(2-pyridin-4-ylquinolin-4-yl)amino]phenyl]-4-pyridinyl]-N-(4-methoxy-3-methylphenyl)quinolin-4-amine is sourced from PubChem (CID 143235183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).