2-[(8-chloroquinolin-2-yl)amino]-6-[(8-chloroquinolin-2-yl)-(4-methyl-2-pyridinyl)amino]pyridine-4-carboxylic acid

C30H20Cl2N6O2 — CID 68717133

IUPAC2-[(8-chloroquinolin-2-yl)amino]-6-[(8-chloroquinolin-2-yl)-(4-methyl-2-pyridinyl)amino]pyridine-4-carboxylic acid
SMILESCc1ccnc(N(c2cc(C(=O)O)cc(Nc3ccc4cccc(Cl)c4n3)n2)c2ccc3cccc(Cl)c3n2)c1
InChIInChI=1S/C30H20Cl2N6O2/c1-17-12-13-33-26(14-17)38(25-11-9-19-5-3-7-22(32)29(19)37-25)27-16-20(30(39)40)15-24(35-27)34-23-10-8-18-4-2-6-21(31)28(18)36-23/h2-16H,1H3,(H,39,40)(H,34,35,36)
InChIKeyKRGIDAWVTOWHPL-UHFFFAOYSA-N
MW567.44 g/mol
LogP8.10
Rot. Bonds6

About 2-[(8-chloroquinolin-2-yl)amino]-6-[(8-chloroquinolin-2-yl)-(4-methyl-2-pyridinyl)amino]pyridine-4-carboxylic acid

2-[(8-chloroquinolin-2-yl)amino]-6-[(8-chloroquinolin-2-yl)-(4-methyl-2-pyridinyl)amino]pyridine-4-carboxylic acid (PubChem CID 68717133) has the molecular formula C30H20Cl2N6O2 and a molecular weight of 567.44 g/mol. Its IUPAC name is 2-[(8-chloroquinolin-2-yl)amino]-6-[(8-chloroquinolin-2-yl)-(4-methyl-2-pyridinyl)amino]pyridine-4-carboxylic acid.

Molecular Properties

Compound Name2-[(8-chloroquinolin-2-yl)amino]-6-[(8-chloroquinolin-2-yl)-(4-methyl-2-pyridinyl)amino]pyridine-4-carboxylic acid
PubChem CID68717133
Molecular FormulaC30H20Cl2N6O2
Molecular Weight567.44 g/mol
Exact Mass566.10
IUPAC Name2-[(8-chloroquinolin-2-yl)amino]-6-[(8-chloroquinolin-2-yl)-(4-methyl-2-pyridinyl)amino]pyridine-4-carboxylic acid
SMILESCc1ccnc(N(c2cc(C(=O)O)cc(Nc3ccc4cccc(Cl)c4n3)n2)c2ccc3cccc(Cl)c3n2)c1
InChIInChI=1S/C30H20Cl2N6O2/c1-17-12-13-33-26(14-17)38(25-11-9-19-5-3-7-22(32)29(19)37-25)27-16-20(30(39)40)15-24(35-27)34-23-10-8-18-4-2-6-21(31)28(18)36-23/h2-16H,1H3,(H,39,40)(H,34,35,36)
InChIKeyKRGIDAWVTOWHPL-UHFFFAOYSA-N
XLogP8.10
TPSA104.13 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.44
LogP ≤ 58.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[(8-chloroquinolin-2-yl)amino]-6-[(8-chloroquinolin-2-yl)-(4-methyl-2-pyridinyl)amino]pyridine-4-carboxylic acid?
The IUPAC name of 2-[(8-chloroquinolin-2-yl)amino]-6-[(8-chloroquinolin-2-yl)-(4-methyl-2-pyridinyl)amino]pyridine-4-carboxylic acid (CID 68717133) is 2-[(8-chloroquinolin-2-yl)amino]-6-[(8-chloroquinolin-2-yl)-(4-methyl-2-pyridinyl)amino]pyridine-4-carboxylic acid.
What is the SMILES notation for 2-[(8-chloroquinolin-2-yl)amino]-6-[(8-chloroquinolin-2-yl)-(4-methyl-2-pyridinyl)amino]pyridine-4-carboxylic acid?
The canonical SMILES for 2-[(8-chloroquinolin-2-yl)amino]-6-[(8-chloroquinolin-2-yl)-(4-methyl-2-pyridinyl)amino]pyridine-4-carboxylic acid is Cc1ccnc(N(c2cc(C(=O)O)cc(Nc3ccc4cccc(Cl)c4n3)n2)c2ccc3cccc(Cl)c3n2)c1.
What is the InChIKey of 2-[(8-chloroquinolin-2-yl)amino]-6-[(8-chloroquinolin-2-yl)-(4-methyl-2-pyridinyl)amino]pyridine-4-carboxylic acid?
The InChIKey is KRGIDAWVTOWHPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H20Cl2N6O2/c1-17-12-13-33-26(14-17)38(25-11-9-19-5-3-7-22(32)29(19)37-25)27-16-20(30(39)40)15-24(35-27)34-23-10-8-18-4-2-6-21(31)28(18)36-23/h2-16H,1H3,(H,39,40)(H,34,35,36).
What are the key properties of 2-[(8-chloroquinolin-2-yl)amino]-6-[(8-chloroquinolin-2-yl)-(4-methyl-2-pyridinyl)amino]pyridine-4-carboxylic acid?
2-[(8-chloroquinolin-2-yl)amino]-6-[(8-chloroquinolin-2-yl)-(4-methyl-2-pyridinyl)amino]pyridine-4-carboxylic acid has a molecular weight of 567.44 g/mol, XLogP of 8.10, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(8-chloroquinolin-2-yl)amino]-6-[(8-chloroquinolin-2-yl)-(4-methyl-2-pyridinyl)amino]pyridine-4-carboxylic acid is sourced from PubChem (CID 68717133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).