2-[[4-[2-chloro-3-[2-chloro-3-[5-[(2-hydroxyethylamino)methyl]-6-methoxy-2-pyridinyl]phenyl]phenyl]-2-fluorophenyl]methylamino]ethanol

C30H30Cl2FN3O3 — CID 146206829

IUPAC2-[[4-[2-chloro-3-[2-chloro-3-[5-[(2-hydroxyethylamino)methyl]-6-methoxy-2-pyridinyl]phenyl]phenyl]-2-fluorophenyl]methylamino]ethanol
SMILESCOc1nc(-c2cccc(-c3cccc(-c4ccc(CNCCO)c(F)c4)c3Cl)c2Cl)ccc1CNCCO
InChIInChI=1S/C30H30Cl2FN3O3/c1-39-30-21(18-35-13-15-38)10-11-27(36-30)25-7-3-6-24(29(25)32)23-5-2-4-22(28(23)31)19-8-9-20(26(33)16-19)17-34-12-14-37/h2-11,16,34-35,37-38H,12-15,17-18H2,1H3
InChIKeyJMYBOQUWPPLHEP-UHFFFAOYSA-N
MW570.49 g/mol
LogP5.70
Rot. Bonds12

About 2-[[4-[2-chloro-3-[2-chloro-3-[5-[(2-hydroxyethylamino)methyl]-6-methoxy-2-pyridinyl]phenyl]phenyl]-2-fluorophenyl]methylamino]ethanol

2-[[4-[2-chloro-3-[2-chloro-3-[5-[(2-hydroxyethylamino)methyl]-6-methoxy-2-pyridinyl]phenyl]phenyl]-2-fluorophenyl]methylamino]ethanol (PubChem CID 146206829) has the molecular formula C30H30Cl2FN3O3 and a molecular weight of 570.49 g/mol. Its IUPAC name is 2-[[4-[2-chloro-3-[2-chloro-3-[5-[(2-hydroxyethylamino)methyl]-6-methoxy-2-pyridinyl]phenyl]phenyl]-2-fluorophenyl]methylamino]ethanol.

Molecular Properties

Compound Name2-[[4-[2-chloro-3-[2-chloro-3-[5-[(2-hydroxyethylamino)methyl]-6-methoxy-2-pyridinyl]phenyl]phenyl]-2-fluorophenyl]methylamino]ethanol
PubChem CID146206829
Molecular FormulaC30H30Cl2FN3O3
Molecular Weight570.49 g/mol
Exact Mass569.16
IUPAC Name2-[[4-[2-chloro-3-[2-chloro-3-[5-[(2-hydroxyethylamino)methyl]-6-methoxy-2-pyridinyl]phenyl]phenyl]-2-fluorophenyl]methylamino]ethanol
SMILESCOc1nc(-c2cccc(-c3cccc(-c4ccc(CNCCO)c(F)c4)c3Cl)c2Cl)ccc1CNCCO
InChIInChI=1S/C30H30Cl2FN3O3/c1-39-30-21(18-35-13-15-38)10-11-27(36-30)25-7-3-6-24(29(25)32)23-5-2-4-22(28(23)31)19-8-9-20(26(33)16-19)17-34-12-14-37/h2-11,16,34-35,37-38H,12-15,17-18H2,1H3
InChIKeyJMYBOQUWPPLHEP-UHFFFAOYSA-N
XLogP5.70
TPSA86.64 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.49
LogP ≤ 55.70
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

PD-1/PD-L1-IN-9
CID 155925913
US10710986, Example 615
CID 139430461
2-[[2-Methoxy-6-(2-methyl-3-phenylphenyl)-3-pyridinyl]methyl-methylamino]ethanol
CID 166626686
2-[[2-Methoxy-6-[3-(3-methoxyphenyl)-2-methylphenyl]-3-pyridinyl]methylamino]ethanol
CID 166626967
3-[[2-Methoxy-6-(2-methyl-3-phenylphenyl)-3-pyridinyl]methylamino]propan-1-ol
CID 166632561
(2R)-2-[[2-methoxy-6-(2-methyl-3-phenylphenyl)-3-pyridinyl]methylamino]propan-1-ol
CID 166633319
6-[2-chloro-3-[3-[5-(4,5-dihydro-1H-imidazol-2-yl)-6-methoxy-2-pyridinyl]-2-fluorophenyl]-4-fluorophenyl]-3-(4,5-dihydro-1H-imidazol-2-yl)-2-methoxypyridine
CID 146206616
6-[2-chloro-3-[2-chloro-3-[5-(4,5-dihydro-1H-imidazol-2-yl)-6-methoxy-2-pyridinyl]-6-fluorophenyl]-4-fluorophenyl]-3-(4,5-dihydro-1H-imidazol-2-yl)-2-methoxypyridine
CID 146206629
2-[[6-[2-Chloro-3-[2-chloro-3-[2-fluoro-4-[(2-hydroxyethylamino)methyl]-5-methoxyphenyl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]ethanol
CID 146206643
2-[[4-[2-Chloro-3-[2-chloro-3-[5-[(2-hydroxyethylamino)methyl]-6-methoxy-2-pyridinyl]phenyl]phenyl]-2,3-difluorophenyl]methylamino]ethanol
CID 146206648
2-[[4-[2-Chloro-3-[2-chloro-3-[5-[(2-hydroxyethylamino)methyl]-6-methoxy-2-pyridinyl]phenyl]phenyl]-3-fluoro-2-methoxyphenyl]methylamino]ethanol
CID 146206657
(5S)-5-[[[4-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]phenyl]-2,3-difluorophenyl]methylamino]methyl]pyrrolidin-2-one
CID 146206658

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[2-chloro-3-[2-chloro-3-[5-[(2-hydroxyethylamino)methyl]-6-methoxy-2-pyridinyl]phenyl]phenyl]-2-fluorophenyl]methylamino]ethanol?
The IUPAC name of 2-[[4-[2-chloro-3-[2-chloro-3-[5-[(2-hydroxyethylamino)methyl]-6-methoxy-2-pyridinyl]phenyl]phenyl]-2-fluorophenyl]methylamino]ethanol (CID 146206829) is 2-[[4-[2-chloro-3-[2-chloro-3-[5-[(2-hydroxyethylamino)methyl]-6-methoxy-2-pyridinyl]phenyl]phenyl]-2-fluorophenyl]methylamino]ethanol.
What is the SMILES notation for 2-[[4-[2-chloro-3-[2-chloro-3-[5-[(2-hydroxyethylamino)methyl]-6-methoxy-2-pyridinyl]phenyl]phenyl]-2-fluorophenyl]methylamino]ethanol?
The canonical SMILES for 2-[[4-[2-chloro-3-[2-chloro-3-[5-[(2-hydroxyethylamino)methyl]-6-methoxy-2-pyridinyl]phenyl]phenyl]-2-fluorophenyl]methylamino]ethanol is COc1nc(-c2cccc(-c3cccc(-c4ccc(CNCCO)c(F)c4)c3Cl)c2Cl)ccc1CNCCO.
What is the InChIKey of 2-[[4-[2-chloro-3-[2-chloro-3-[5-[(2-hydroxyethylamino)methyl]-6-methoxy-2-pyridinyl]phenyl]phenyl]-2-fluorophenyl]methylamino]ethanol?
The InChIKey is JMYBOQUWPPLHEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30Cl2FN3O3/c1-39-30-21(18-35-13-15-38)10-11-27(36-30)25-7-3-6-24(29(25)32)23-5-2-4-22(28(23)31)19-8-9-20(26(33)16-19)17-34-12-14-37/h2-11,16,34-35,37-38H,12-15,17-18H2,1H3.
What are the key properties of 2-[[4-[2-chloro-3-[2-chloro-3-[5-[(2-hydroxyethylamino)methyl]-6-methoxy-2-pyridinyl]phenyl]phenyl]-2-fluorophenyl]methylamino]ethanol?
2-[[4-[2-chloro-3-[2-chloro-3-[5-[(2-hydroxyethylamino)methyl]-6-methoxy-2-pyridinyl]phenyl]phenyl]-2-fluorophenyl]methylamino]ethanol has a molecular weight of 570.49 g/mol, XLogP of 5.70, 12 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[2-chloro-3-[2-chloro-3-[5-[(2-hydroxyethylamino)methyl]-6-methoxy-2-pyridinyl]phenyl]phenyl]-2-fluorophenyl]methylamino]ethanol is sourced from PubChem (CID 146206829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).