4-[[6-[[4-(pyridin-4-ylamino)phenyl]carbamoyl]-3-pyridinyl]amino]quinoline-6-carboxylic acid

C27H20N6O3 — CID 130249493

IUPAC4-[[6-[[4-(pyridin-4-ylamino)phenyl]carbamoyl]-3-pyridinyl]amino]quinoline-6-carboxylic acid
SMILESO=C(O)c1ccc2nccc(Nc3ccc(C(=O)Nc4ccc(Nc5ccncc5)cc4)nc3)c2c1
InChIInChI=1S/C27H20N6O3/c34-26(33-19-4-2-18(3-5-19)31-20-9-12-28-13-10-20)25-8-6-21(16-30-25)32-24-11-14-29-23-7-1-17(27(35)36)15-22(23)24/h1-16H,(H,28,31)(H,29,32)(H,33,34)(H,35,36)
InChIKeyKTVGIYYUQUCUJC-UHFFFAOYSA-N
MW476.50 g/mol
LogP5.46
Rot. Bonds7

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

4-[[6-[[4-(pyridin-4-ylamino)phenyl]carbamoyl]-3-pyridinyl]amino]quinoline-6-carboxylic acid (PubChem CID 130249493) has the molecular formula C27H20N6O3 and a molecular weight of 476.50 g/mol. Its IUPAC name is 4-[[6-[[4-(pyridin-4-ylamino)phenyl]carbamoyl]-3-pyridinyl]amino]quinoline-6-carboxylic acid.

Molecular Properties

Compound Name4-[[6-[[4-(pyridin-4-ylamino)phenyl]carbamoyl]-3-pyridinyl]amino]quinoline-6-carboxylic acid
PubChem CID130249493
Molecular FormulaC27H20N6O3
Molecular Weight476.50 g/mol
Exact Mass476.16
IUPAC Name4-[[6-[[4-(pyridin-4-ylamino)phenyl]carbamoyl]-3-pyridinyl]amino]quinoline-6-carboxylic acid
SMILESO=C(O)c1ccc2nccc(Nc3ccc(C(=O)Nc4ccc(Nc5ccncc5)cc4)nc3)c2c1
InChIInChI=1S/C27H20N6O3/c34-26(33-19-4-2-18(3-5-19)31-20-9-12-28-13-10-20)25-8-6-21(16-30-25)32-24-11-14-29-23-7-1-17(27(35)36)15-22(23)24/h1-16H,(H,28,31)(H,29,32)(H,33,34)(H,35,36)
InChIKeyKTVGIYYUQUCUJC-UHFFFAOYSA-N
XLogP5.46
TPSA129.13 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.50
LogP ≤ 55.46
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[[6-[[4-(pyridin-4-ylamino)phenyl]carbamoyl]-3-pyridinyl]amino]quinoline-6-carboxylic acid?
The IUPAC name of 4-[[6-[[4-(pyridin-4-ylamino)phenyl]carbamoyl]-3-pyridinyl]amino]quinoline-6-carboxylic acid (CID 130249493) is 4-[[6-[[4-(pyridin-4-ylamino)phenyl]carbamoyl]-3-pyridinyl]amino]quinoline-6-carboxylic acid.
What is the SMILES notation for 4-[[6-[[4-(pyridin-4-ylamino)phenyl]carbamoyl]-3-pyridinyl]amino]quinoline-6-carboxylic acid?
The canonical SMILES for 4-[[6-[[4-(pyridin-4-ylamino)phenyl]carbamoyl]-3-pyridinyl]amino]quinoline-6-carboxylic acid is O=C(O)c1ccc2nccc(Nc3ccc(C(=O)Nc4ccc(Nc5ccncc5)cc4)nc3)c2c1.
What is the InChIKey of 4-[[6-[[4-(pyridin-4-ylamino)phenyl]carbamoyl]-3-pyridinyl]amino]quinoline-6-carboxylic acid?
The InChIKey is KTVGIYYUQUCUJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20N6O3/c34-26(33-19-4-2-18(3-5-19)31-20-9-12-28-13-10-20)25-8-6-21(16-30-25)32-24-11-14-29-23-7-1-17(27(35)36)15-22(23)24/h1-16H,(H,28,31)(H,29,32)(H,33,34)(H,35,36).
What are the key properties of 4-[[6-[[4-(pyridin-4-ylamino)phenyl]carbamoyl]-3-pyridinyl]amino]quinoline-6-carboxylic acid?
4-[[6-[[4-(pyridin-4-ylamino)phenyl]carbamoyl]-3-pyridinyl]amino]quinoline-6-carboxylic acid has a molecular weight of 476.50 g/mol, XLogP of 5.46, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[6-[[4-(pyridin-4-ylamino)phenyl]carbamoyl]-3-pyridinyl]amino]quinoline-6-carboxylic acid is sourced from PubChem (CID 130249493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).