4-N-(3-chloro-4-fluorophenyl)-8-methoxy-6-N-(pyridin-3-ylmethyl)quinoline-4,6-diamine

C22H18ClFN4O — CID 141161304

IUPAC4-N-(3-chloro-4-fluorophenyl)-8-methoxy-6-N-(pyridin-3-ylmethyl)quinoline-4,6-diamine
SMILESCOc1cc(NCc2cccnc2)cc2c(Nc3ccc(F)c(Cl)c3)ccnc12
InChIInChI=1S/C22H18ClFN4O/c1-29-21-11-16(27-13-14-3-2-7-25-12-14)9-17-20(6-8-26-22(17)21)28-15-4-5-19(24)18(23)10-15/h2-12,27H,13H2,1H3,(H,26,28)
InChIKeyJEGOEEVOJBSKSI-UHFFFAOYSA-N
MW408.86 g/mol
LogP5.79
Rot. Bonds6

About 4-N-(3-chloro-4-fluorophenyl)-8-methoxy-6-N-(pyridin-3-ylmethyl)quinoline-4,6-diamine

4-N-(3-chloro-4-fluorophenyl)-8-methoxy-6-N-(pyridin-3-ylmethyl)quinoline-4,6-diamine (PubChem CID 141161304) has the molecular formula C22H18ClFN4O and a molecular weight of 408.86 g/mol. Its IUPAC name is 4-N-(3-chloro-4-fluorophenyl)-8-methoxy-6-N-(pyridin-3-ylmethyl)quinoline-4,6-diamine.

Molecular Properties

Compound Name4-N-(3-chloro-4-fluorophenyl)-8-methoxy-6-N-(pyridin-3-ylmethyl)quinoline-4,6-diamine
PubChem CID141161304
Molecular FormulaC22H18ClFN4O
Molecular Weight408.86 g/mol
Exact Mass408.12
IUPAC Name4-N-(3-chloro-4-fluorophenyl)-8-methoxy-6-N-(pyridin-3-ylmethyl)quinoline-4,6-diamine
SMILESCOc1cc(NCc2cccnc2)cc2c(Nc3ccc(F)c(Cl)c3)ccnc12
InChIInChI=1S/C22H18ClFN4O/c1-29-21-11-16(27-13-14-3-2-7-25-12-14)9-17-20(6-8-26-22(17)21)28-15-4-5-19(24)18(23)10-15/h2-12,27H,13H2,1H3,(H,26,28)
InChIKeyJEGOEEVOJBSKSI-UHFFFAOYSA-N
XLogP5.79
TPSA59.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.86
LogP ≤ 55.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-N-(3-chloro-4-fluorophenyl)-8-methoxy-6-N-(pyridin-3-ylmethyl)quinoline-4,6-diamine with MolForge

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Related Compounds

4-N-(3-chloro-4-fluorophenyl)-2-methyl-6-N-(pyridin-3-ylmethyl)quinoline-4,6-diamine
CID 141161256
N-(3-chloro-4-fluorophenyl)-6,7-dimethoxyquinolin-4-amine
CID 24999709
4-N-(3,4-dimethoxyphenyl)-6-N-(pyridin-3-ylmethyl)pyrimidine-4,6-diamine
CID 112860813
4-N-(3-chloro-4-fluorophenyl)-7-methoxyquinoline-4,6-diamine
CID 141004590
3-chloro-4-fluoro-N-(2-pyridin-3-ylethyl)aniline
CID 83107487
4-(3-chloro-4-fluoroanilino)-7-methyl-6-(pyridin-3-ylmethylamino)quinoline-3-carbonitrile
CID 69259031
2,6-dichloro-4-(pyridin-3-ylmethylamino)phenol
CID 18778349
4-N-(3-chloro-4-fluorophenyl)-6-N-[(3,4-dimethoxyphenyl)methyl]pyrimidine-4,6-diamine
CID 112862613
4-(4-chloro-2-methoxy-5-methylanilino)-N-(pyridin-3-ylmethyl)pyridine-2-carboxamide
CID 109213087
3-bromo-N-(3-chloro-4-fluorophenyl)pyridin-4-amine
CID 104776772
3-chloro-4-fluoro-N-(5-fluoro-2-methoxyphenyl)aniline
CID 82536190
2-N-(4-chlorophenyl)-6-methoxy-4-N-(pyridin-3-ylmethyl)-1,3,5-triazine-2,4-diamine
CID 56695154

Frequently Asked Questions

What is the IUPAC name of 4-N-(3-chloro-4-fluorophenyl)-8-methoxy-6-N-(pyridin-3-ylmethyl)quinoline-4,6-diamine?
The IUPAC name of 4-N-(3-chloro-4-fluorophenyl)-8-methoxy-6-N-(pyridin-3-ylmethyl)quinoline-4,6-diamine (CID 141161304) is 4-N-(3-chloro-4-fluorophenyl)-8-methoxy-6-N-(pyridin-3-ylmethyl)quinoline-4,6-diamine.
What is the SMILES notation for 4-N-(3-chloro-4-fluorophenyl)-8-methoxy-6-N-(pyridin-3-ylmethyl)quinoline-4,6-diamine?
The canonical SMILES for 4-N-(3-chloro-4-fluorophenyl)-8-methoxy-6-N-(pyridin-3-ylmethyl)quinoline-4,6-diamine is COc1cc(NCc2cccnc2)cc2c(Nc3ccc(F)c(Cl)c3)ccnc12.
What is the InChIKey of 4-N-(3-chloro-4-fluorophenyl)-8-methoxy-6-N-(pyridin-3-ylmethyl)quinoline-4,6-diamine?
The InChIKey is JEGOEEVOJBSKSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClFN4O/c1-29-21-11-16(27-13-14-3-2-7-25-12-14)9-17-20(6-8-26-22(17)21)28-15-4-5-19(24)18(23)10-15/h2-12,27H,13H2,1H3,(H,26,28).
What are the key properties of 4-N-(3-chloro-4-fluorophenyl)-8-methoxy-6-N-(pyridin-3-ylmethyl)quinoline-4,6-diamine?
4-N-(3-chloro-4-fluorophenyl)-8-methoxy-6-N-(pyridin-3-ylmethyl)quinoline-4,6-diamine has a molecular weight of 408.86 g/mol, XLogP of 5.79, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(3-chloro-4-fluorophenyl)-8-methoxy-6-N-(pyridin-3-ylmethyl)quinoline-4,6-diamine is sourced from PubChem (CID 141161304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).