methyl 4-[[5-[[4-(pyridin-4-ylamino)phenyl]carbamoyl]-2-pyridinyl]amino]quinoline-6-carboxylate

C28H22N6O3 — CID 130249565

IUPACmethyl 4-[[5-[[4-(pyridin-4-ylamino)phenyl]carbamoyl]-2-pyridinyl]amino]quinoline-6-carboxylate
SMILESCOC(=O)c1ccc2nccc(Nc3ccc(C(=O)Nc4ccc(Nc5ccncc5)cc4)cn3)c2c1
InChIInChI=1S/C28H22N6O3/c1-37-28(36)18-2-8-24-23(16-18)25(12-15-30-24)34-26-9-3-19(17-31-26)27(35)33-21-6-4-20(5-7-21)32-22-10-13-29-14-11-22/h2-17H,1H3,(H,29,32)(H,33,35)(H,30,31,34)
InChIKeyHSGKOHGWWBHJLL-UHFFFAOYSA-N
MW490.52 g/mol
LogP5.55
Rot. Bonds7

About methyl 4-[[5-[[4-(pyridin-4-ylamino)phenyl]carbamoyl]-2-pyridinyl]amino]quinoline-6-carboxylate

methyl 4-[[5-[[4-(pyridin-4-ylamino)phenyl]carbamoyl]-2-pyridinyl]amino]quinoline-6-carboxylate (PubChem CID 130249565) has the molecular formula C28H22N6O3 and a molecular weight of 490.52 g/mol. Its IUPAC name is methyl 4-[[5-[[4-(pyridin-4-ylamino)phenyl]carbamoyl]-2-pyridinyl]amino]quinoline-6-carboxylate.

Molecular Properties

Compound Namemethyl 4-[[5-[[4-(pyridin-4-ylamino)phenyl]carbamoyl]-2-pyridinyl]amino]quinoline-6-carboxylate
PubChem CID130249565
Molecular FormulaC28H22N6O3
Molecular Weight490.52 g/mol
Exact Mass490.18
IUPAC Namemethyl 4-[[5-[[4-(pyridin-4-ylamino)phenyl]carbamoyl]-2-pyridinyl]amino]quinoline-6-carboxylate
SMILESCOC(=O)c1ccc2nccc(Nc3ccc(C(=O)Nc4ccc(Nc5ccncc5)cc4)cn3)c2c1
InChIInChI=1S/C28H22N6O3/c1-37-28(36)18-2-8-24-23(16-18)25(12-15-30-24)34-26-9-3-19(17-31-26)27(35)33-21-6-4-20(5-7-21)32-22-10-13-29-14-11-22/h2-17H,1H3,(H,29,32)(H,33,35)(H,30,31,34)
InChIKeyHSGKOHGWWBHJLL-UHFFFAOYSA-N
XLogP5.55
TPSA118.13 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.52
LogP ≤ 55.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze methyl 4-[[5-[[4-(pyridin-4-ylamino)phenyl]carbamoyl]-2-pyridinyl]amino]quinoline-6-carboxylate with MolForge

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Related Compounds

methyl 4-[[5-[(4-anilinophenyl)carbamoyl]-2-pyridinyl]amino]quinoline-6-carboxylate
CID 170005441
methyl 4-[4-[[4-(pyridin-4-ylmethyl)phenyl]carbamoyl]anilino]quinoline-6-carboxylate
CID 157189950
4-[(6-fluoroquinolin-4-yl)amino]-N-[6-(pyridin-4-ylamino)-3-pyridinyl]benzamide
CID 157044112
N-(5-anilino-2-pyridinyl)-6-[[6-(dimethylamino)quinolin-4-yl]amino]pyridine-3-carboxamide
CID 157044230
6-[(6-nitroquinolin-4-yl)amino]-N-[4-(pyridin-4-ylmethyl)phenyl]pyridine-3-carboxamide
CID 158257915
6-[[6-(dimethylamino)quinolin-4-yl]amino]-N-[4-[(2-methyl-4-pyridinyl)oxy]phenyl]pyridine-3-carboxamide
CID 157044051
methyl 3-[[6-(4-methylanilino)pyridine-3-carbonyl]amino]benzoate
CID 109162269
N-[4-[(6-cyanoquinolin-4-yl)amino]phenyl]-4-(pyridin-4-ylamino)benzamide
CID 157044000
ethane;N-[4-(pyridin-4-ylamino)phenyl]-4-[(6-sulfamoylquinolin-4-yl)amino]benzamide
CID 157043861
6-[(6-acetylquinolin-4-yl)amino]pyridine-3-carboxylic acid
CID 157043966
4-[(6-ethylquinolin-4-yl)amino]-N-[3-(pyridin-4-ylamino)phenyl]benzamide
CID 170225786
methyl 4-[[6-[4-(dimethylamino)anilino]pyridine-3-carbonyl]amino]benzoate
CID 109164647

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[5-[[4-(pyridin-4-ylamino)phenyl]carbamoyl]-2-pyridinyl]amino]quinoline-6-carboxylate?
The IUPAC name of methyl 4-[[5-[[4-(pyridin-4-ylamino)phenyl]carbamoyl]-2-pyridinyl]amino]quinoline-6-carboxylate (CID 130249565) is methyl 4-[[5-[[4-(pyridin-4-ylamino)phenyl]carbamoyl]-2-pyridinyl]amino]quinoline-6-carboxylate.
What is the SMILES notation for methyl 4-[[5-[[4-(pyridin-4-ylamino)phenyl]carbamoyl]-2-pyridinyl]amino]quinoline-6-carboxylate?
The canonical SMILES for methyl 4-[[5-[[4-(pyridin-4-ylamino)phenyl]carbamoyl]-2-pyridinyl]amino]quinoline-6-carboxylate is COC(=O)c1ccc2nccc(Nc3ccc(C(=O)Nc4ccc(Nc5ccncc5)cc4)cn3)c2c1.
What is the InChIKey of methyl 4-[[5-[[4-(pyridin-4-ylamino)phenyl]carbamoyl]-2-pyridinyl]amino]quinoline-6-carboxylate?
The InChIKey is HSGKOHGWWBHJLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22N6O3/c1-37-28(36)18-2-8-24-23(16-18)25(12-15-30-24)34-26-9-3-19(17-31-26)27(35)33-21-6-4-20(5-7-21)32-22-10-13-29-14-11-22/h2-17H,1H3,(H,29,32)(H,33,35)(H,30,31,34).
What are the key properties of methyl 4-[[5-[[4-(pyridin-4-ylamino)phenyl]carbamoyl]-2-pyridinyl]amino]quinoline-6-carboxylate?
methyl 4-[[5-[[4-(pyridin-4-ylamino)phenyl]carbamoyl]-2-pyridinyl]amino]quinoline-6-carboxylate has a molecular weight of 490.52 g/mol, XLogP of 5.55, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[5-[[4-(pyridin-4-ylamino)phenyl]carbamoyl]-2-pyridinyl]amino]quinoline-6-carboxylate is sourced from PubChem (CID 130249565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).