2,6-dichloro-4-[4-[[6-[2-(methylamino)ethoxy]-3-pyridinyl]amino]-3-methylsulfonylquinolin-6-yl]phenol

C24H22Cl2N4O4S — CID 123149229

IUPAC2,6-dichloro-4-[4-[[6-[2-(methylamino)ethoxy]-3-pyridinyl]amino]-3-methylsulfonylquinolin-6-yl]phenol
SMILESCNCCOc1ccc(Nc2c(S(C)(=O)=O)cnc3ccc(-c4cc(Cl)c(O)c(Cl)c4)cc23)cn1
InChIInChI=1S/C24H22Cl2N4O4S/c1-27-7-8-34-22-6-4-16(12-29-22)30-23-17-9-14(15-10-18(25)24(31)19(26)11-15)3-5-20(17)28-13-21(23)35(2,32)33/h3-6,9-13,27,31H,7-8H2,1-2H3,(H,28,30)
InChIKeyRYOVIEAEBIPRIP-UHFFFAOYSA-N
MW533.44 g/mol
LogP5.05
Rot. Bonds8

About 2,6-dichloro-4-[4-[[6-[2-(methylamino)ethoxy]-3-pyridinyl]amino]-3-methylsulfonylquinolin-6-yl]phenol

2,6-dichloro-4-[4-[[6-[2-(methylamino)ethoxy]-3-pyridinyl]amino]-3-methylsulfonylquinolin-6-yl]phenol (PubChem CID 123149229) has the molecular formula C24H22Cl2N4O4S and a molecular weight of 533.44 g/mol. Its IUPAC name is 2,6-dichloro-4-[4-[[6-[2-(methylamino)ethoxy]-3-pyridinyl]amino]-3-methylsulfonylquinolin-6-yl]phenol.

Molecular Properties

Compound Name2,6-dichloro-4-[4-[[6-[2-(methylamino)ethoxy]-3-pyridinyl]amino]-3-methylsulfonylquinolin-6-yl]phenol
PubChem CID123149229
Molecular FormulaC24H22Cl2N4O4S
Molecular Weight533.44 g/mol
Exact Mass532.07
IUPAC Name2,6-dichloro-4-[4-[[6-[2-(methylamino)ethoxy]-3-pyridinyl]amino]-3-methylsulfonylquinolin-6-yl]phenol
SMILESCNCCOc1ccc(Nc2c(S(C)(=O)=O)cnc3ccc(-c4cc(Cl)c(O)c(Cl)c4)cc23)cn1
InChIInChI=1S/C24H22Cl2N4O4S/c1-27-7-8-34-22-6-4-16(12-29-22)30-23-17-9-14(15-10-18(25)24(31)19(26)11-15)3-5-20(17)28-13-21(23)35(2,32)33/h3-6,9-13,27,31H,7-8H2,1-2H3,(H,28,30)
InChIKeyRYOVIEAEBIPRIP-UHFFFAOYSA-N
XLogP5.05
TPSA113.44 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.44
LogP ≤ 55.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,6-dichloro-4-[4-[[6-[2-(methylamino)ethoxy]-3-pyridinyl]amino]-3-methylsulfonylquinolin-6-yl]phenol?
The IUPAC name of 2,6-dichloro-4-[4-[[6-[2-(methylamino)ethoxy]-3-pyridinyl]amino]-3-methylsulfonylquinolin-6-yl]phenol (CID 123149229) is 2,6-dichloro-4-[4-[[6-[2-(methylamino)ethoxy]-3-pyridinyl]amino]-3-methylsulfonylquinolin-6-yl]phenol.
What is the SMILES notation for 2,6-dichloro-4-[4-[[6-[2-(methylamino)ethoxy]-3-pyridinyl]amino]-3-methylsulfonylquinolin-6-yl]phenol?
The canonical SMILES for 2,6-dichloro-4-[4-[[6-[2-(methylamino)ethoxy]-3-pyridinyl]amino]-3-methylsulfonylquinolin-6-yl]phenol is CNCCOc1ccc(Nc2c(S(C)(=O)=O)cnc3ccc(-c4cc(Cl)c(O)c(Cl)c4)cc23)cn1.
What is the InChIKey of 2,6-dichloro-4-[4-[[6-[2-(methylamino)ethoxy]-3-pyridinyl]amino]-3-methylsulfonylquinolin-6-yl]phenol?
The InChIKey is RYOVIEAEBIPRIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22Cl2N4O4S/c1-27-7-8-34-22-6-4-16(12-29-22)30-23-17-9-14(15-10-18(25)24(31)19(26)11-15)3-5-20(17)28-13-21(23)35(2,32)33/h3-6,9-13,27,31H,7-8H2,1-2H3,(H,28,30).
What are the key properties of 2,6-dichloro-4-[4-[[6-[2-(methylamino)ethoxy]-3-pyridinyl]amino]-3-methylsulfonylquinolin-6-yl]phenol?
2,6-dichloro-4-[4-[[6-[2-(methylamino)ethoxy]-3-pyridinyl]amino]-3-methylsulfonylquinolin-6-yl]phenol has a molecular weight of 533.44 g/mol, XLogP of 5.05, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dichloro-4-[4-[[6-[2-(methylamino)ethoxy]-3-pyridinyl]amino]-3-methylsulfonylquinolin-6-yl]phenol is sourced from PubChem (CID 123149229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).