2-chloro-4-fluoro-5-[[7-[3-[(2-morpholin-4-ylethylamino)methyl]phenyl]quinolin-4-yl]amino]phenol

C28H28ClFN4O2 — CID 25023826

IUPAC2-chloro-4-fluoro-5-[[7-[3-[(2-morpholin-4-ylethylamino)methyl]phenyl]quinolin-4-yl]amino]phenol
SMILESOc1cc(Nc2ccnc3cc(-c4cccc(CNCCN5CCOCC5)c4)ccc23)c(F)cc1Cl
InChIInChI=1S/C28H28ClFN4O2/c29-23-16-24(30)27(17-28(23)35)33-25-6-7-32-26-15-21(4-5-22(25)26)20-3-1-2-19(14-20)18-31-8-9-34-10-12-36-13-11-34/h1-7,14-17,31,35H,8-13,18H2,(H,32,33)
InChIKeyKWEPTXFPNVUYJW-UHFFFAOYSA-N
MW507.01 g/mol
LogP5.57
Rot. Bonds8

About 2-chloro-4-fluoro-5-[[7-[3-[(2-morpholin-4-ylethylamino)methyl]phenyl]quinolin-4-yl]amino]phenol

2-chloro-4-fluoro-5-[[7-[3-[(2-morpholin-4-ylethylamino)methyl]phenyl]quinolin-4-yl]amino]phenol (PubChem CID 25023826) has the molecular formula C28H28ClFN4O2 and a molecular weight of 507.01 g/mol. Its IUPAC name is 2-chloro-4-fluoro-5-[[7-[3-[(2-morpholin-4-ylethylamino)methyl]phenyl]quinolin-4-yl]amino]phenol.

Molecular Properties

Compound Name2-chloro-4-fluoro-5-[[7-[3-[(2-morpholin-4-ylethylamino)methyl]phenyl]quinolin-4-yl]amino]phenol
PubChem CID25023826
Molecular FormulaC28H28ClFN4O2
Molecular Weight507.01 g/mol
Exact Mass506.19
IUPAC Name2-chloro-4-fluoro-5-[[7-[3-[(2-morpholin-4-ylethylamino)methyl]phenyl]quinolin-4-yl]amino]phenol
SMILESOc1cc(Nc2ccnc3cc(-c4cccc(CNCCN5CCOCC5)c4)ccc23)c(F)cc1Cl
InChIInChI=1S/C28H28ClFN4O2/c29-23-16-24(30)27(17-28(23)35)33-25-6-7-32-26-15-21(4-5-22(25)26)20-3-1-2-19(14-20)18-31-8-9-34-10-12-36-13-11-34/h1-7,14-17,31,35H,8-13,18H2,(H,32,33)
InChIKeyKWEPTXFPNVUYJW-UHFFFAOYSA-N
XLogP5.57
TPSA69.65 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.01
LogP ≤ 55.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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-chloro-4-fluoro-5-[[7-[3-[(2-morpholin-4-ylethylamino)methyl]phenyl]quinolin-4-yl]amino]phenol?
The IUPAC name of 2-chloro-4-fluoro-5-[[7-[3-[(2-morpholin-4-ylethylamino)methyl]phenyl]quinolin-4-yl]amino]phenol (CID 25023826) is 2-chloro-4-fluoro-5-[[7-[3-[(2-morpholin-4-ylethylamino)methyl]phenyl]quinolin-4-yl]amino]phenol.
What is the SMILES notation for 2-chloro-4-fluoro-5-[[7-[3-[(2-morpholin-4-ylethylamino)methyl]phenyl]quinolin-4-yl]amino]phenol?
The canonical SMILES for 2-chloro-4-fluoro-5-[[7-[3-[(2-morpholin-4-ylethylamino)methyl]phenyl]quinolin-4-yl]amino]phenol is Oc1cc(Nc2ccnc3cc(-c4cccc(CNCCN5CCOCC5)c4)ccc23)c(F)cc1Cl.
What is the InChIKey of 2-chloro-4-fluoro-5-[[7-[3-[(2-morpholin-4-ylethylamino)methyl]phenyl]quinolin-4-yl]amino]phenol?
The InChIKey is KWEPTXFPNVUYJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28ClFN4O2/c29-23-16-24(30)27(17-28(23)35)33-25-6-7-32-26-15-21(4-5-22(25)26)20-3-1-2-19(14-20)18-31-8-9-34-10-12-36-13-11-34/h1-7,14-17,31,35H,8-13,18H2,(H,32,33).
What are the key properties of 2-chloro-4-fluoro-5-[[7-[3-[(2-morpholin-4-ylethylamino)methyl]phenyl]quinolin-4-yl]amino]phenol?
2-chloro-4-fluoro-5-[[7-[3-[(2-morpholin-4-ylethylamino)methyl]phenyl]quinolin-4-yl]amino]phenol has a molecular weight of 507.01 g/mol, XLogP of 5.57, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-fluoro-5-[[7-[3-[(2-morpholin-4-ylethylamino)methyl]phenyl]quinolin-4-yl]amino]phenol is sourced from PubChem (CID 25023826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).