methyl 4-[[6-[[4-(pyridin-4-ylamino)phenyl]carbamoyl]-3-pyridinyl]amino]quinoline-6-carboxylate

C28H22N6O3 — CID 130249453

IUPACmethyl 4-[[6-[[4-(pyridin-4-ylamino)phenyl]carbamoyl]-3-pyridinyl]amino]quinoline-6-carboxylate
SMILESCOC(=O)c1ccc2nccc(Nc3ccc(C(=O)Nc4ccc(Nc5ccncc5)cc4)nc3)c2c1
InChIInChI=1S/C28H22N6O3/c1-37-28(36)18-2-8-24-23(16-18)25(12-15-30-24)33-22-7-9-26(31-17-22)27(35)34-20-5-3-19(4-6-20)32-21-10-13-29-14-11-21/h2-17H,1H3,(H,29,32)(H,30,33)(H,34,35)
InChIKeyJTMSVEHEKVTGNA-UHFFFAOYSA-N
MW490.52 g/mol
LogP5.55
Rot. Bonds7

About methyl 4-[[6-[[4-(pyridin-4-ylamino)phenyl]carbamoyl]-3-pyridinyl]amino]quinoline-6-carboxylate

methyl 4-[[6-[[4-(pyridin-4-ylamino)phenyl]carbamoyl]-3-pyridinyl]amino]quinoline-6-carboxylate (PubChem CID 130249453) has the molecular formula C28H22N6O3 and a molecular weight of 490.52 g/mol. Its IUPAC name is methyl 4-[[6-[[4-(pyridin-4-ylamino)phenyl]carbamoyl]-3-pyridinyl]amino]quinoline-6-carboxylate.

Molecular Properties

Compound Namemethyl 4-[[6-[[4-(pyridin-4-ylamino)phenyl]carbamoyl]-3-pyridinyl]amino]quinoline-6-carboxylate
PubChem CID130249453
Molecular FormulaC28H22N6O3
Molecular Weight490.52 g/mol
Exact Mass490.18
IUPAC Namemethyl 4-[[6-[[4-(pyridin-4-ylamino)phenyl]carbamoyl]-3-pyridinyl]amino]quinoline-6-carboxylate
SMILESCOC(=O)c1ccc2nccc(Nc3ccc(C(=O)Nc4ccc(Nc5ccncc5)cc4)nc3)c2c1
InChIInChI=1S/C28H22N6O3/c1-37-28(36)18-2-8-24-23(16-18)25(12-15-30-24)33-22-7-9-26(31-17-22)27(35)34-20-5-3-19(4-6-20)32-21-10-13-29-14-11-21/h2-17H,1H3,(H,29,32)(H,30,33)(H,34,35)
InChIKeyJTMSVEHEKVTGNA-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

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[6-[[4-(pyridin-4-ylamino)phenyl]carbamoyl]-3-pyridinyl]amino]quinoline-6-carboxylate?
The IUPAC name of methyl 4-[[6-[[4-(pyridin-4-ylamino)phenyl]carbamoyl]-3-pyridinyl]amino]quinoline-6-carboxylate (CID 130249453) is methyl 4-[[6-[[4-(pyridin-4-ylamino)phenyl]carbamoyl]-3-pyridinyl]amino]quinoline-6-carboxylate.
What is the SMILES notation for methyl 4-[[6-[[4-(pyridin-4-ylamino)phenyl]carbamoyl]-3-pyridinyl]amino]quinoline-6-carboxylate?
The canonical SMILES for methyl 4-[[6-[[4-(pyridin-4-ylamino)phenyl]carbamoyl]-3-pyridinyl]amino]quinoline-6-carboxylate is COC(=O)c1ccc2nccc(Nc3ccc(C(=O)Nc4ccc(Nc5ccncc5)cc4)nc3)c2c1.
What is the InChIKey of methyl 4-[[6-[[4-(pyridin-4-ylamino)phenyl]carbamoyl]-3-pyridinyl]amino]quinoline-6-carboxylate?
The InChIKey is JTMSVEHEKVTGNA-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)33-22-7-9-26(31-17-22)27(35)34-20-5-3-19(4-6-20)32-21-10-13-29-14-11-21/h2-17H,1H3,(H,29,32)(H,30,33)(H,34,35).
What are the key properties of methyl 4-[[6-[[4-(pyridin-4-ylamino)phenyl]carbamoyl]-3-pyridinyl]amino]quinoline-6-carboxylate?
methyl 4-[[6-[[4-(pyridin-4-ylamino)phenyl]carbamoyl]-3-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-[[6-[[4-(pyridin-4-ylamino)phenyl]carbamoyl]-3-pyridinyl]amino]quinoline-6-carboxylate is sourced from PubChem (CID 130249453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).