[[4-[[2-(5-chloro-2-fluorophenyl)quinolin-4-yl]-methylamino]-3-pyridinyl]amino]methanol

C22H18ClFN4O — CID 70661362

IUPAC[[4-[[2-(5-chloro-2-fluorophenyl)quinolin-4-yl]-methylamino]-3-pyridinyl]amino]methanol
SMILESCN(c1ccncc1NCO)c1cc(-c2cc(Cl)ccc2F)nc2ccccc12
InChIInChI=1S/C22H18ClFN4O/c1-28(21-8-9-25-12-20(21)26-13-29)22-11-19(16-10-14(23)6-7-17(16)24)27-18-5-3-2-4-15(18)22/h2-12,26,29H,13H2,1H3
InChIKeyOCEJKBPBKNXNQW-UHFFFAOYSA-N
MW408.86 g/mol
LogP5.22
Rot. Bonds5

About [[4-[[2-(5-chloro-2-fluorophenyl)quinolin-4-yl]-methylamino]-3-pyridinyl]amino]methanol

[[4-[[2-(5-chloro-2-fluorophenyl)quinolin-4-yl]-methylamino]-3-pyridinyl]amino]methanol (PubChem CID 70661362) has the molecular formula C22H18ClFN4O and a molecular weight of 408.86 g/mol. Its IUPAC name is [[4-[[2-(5-chloro-2-fluorophenyl)quinolin-4-yl]-methylamino]-3-pyridinyl]amino]methanol.

Molecular Properties

Compound Name[[4-[[2-(5-chloro-2-fluorophenyl)quinolin-4-yl]-methylamino]-3-pyridinyl]amino]methanol
PubChem CID70661362
Molecular FormulaC22H18ClFN4O
Molecular Weight408.86 g/mol
Exact Mass408.12
IUPAC Name[[4-[[2-(5-chloro-2-fluorophenyl)quinolin-4-yl]-methylamino]-3-pyridinyl]amino]methanol
SMILESCN(c1ccncc1NCO)c1cc(-c2cc(Cl)ccc2F)nc2ccccc12
InChIInChI=1S/C22H18ClFN4O/c1-28(21-8-9-25-12-20(21)26-13-29)22-11-19(16-10-14(23)6-7-17(16)24)27-18-5-3-2-4-15(18)22/h2-12,26,29H,13H2,1H3
InChIKeyOCEJKBPBKNXNQW-UHFFFAOYSA-N
XLogP5.22
TPSA61.28 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.86
LogP ≤ 55.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2-(5-chloro-2-fluorophenyl)-N-(pyridin-3-ylmethyl)quinolin-4-amine
CID 70660144
N-[4-[[2-(5-chloro-2-fluorophenyl)quinolin-4-yl]amino]-3-pyridinyl]-3-(dimethylamino)propanamide
CID 70660142
N-[2-(5-chloro-2-fluorophenyl)quinolin-4-yl]pyridine-4-carboxamide
CID 70660095
2-(5-chloro-2-fluorophenyl)-4-isoquinolin-4-ylquinoline
CID 67365445
2-(5-chloro-2-fluorophenyl)-4-(2-methylimidazo[4,5-c]pyridin-1-yl)quinoline
CID 70660180
CID 88944352
CID 88944352
N-[2-(2,5-dichlorophenyl)quinolin-4-yl]-N',N'-dimethylethane-1,2-diamine
CID 3420186
N-[2-(2,5-dichlorophenyl)quinolin-4-yl]-N',N'-dimethylethane-1,2-diamine;dihydrobromide
CID 45046156
2-N-[2-(5-chloro-2-fluorophenyl)quinolin-4-yl]pyridine-2,4-diamine
CID 70660140
3-N-[(3-chlorophenyl)methyl]-4-N,4-N-dimethylpyridine-3,4-diamine
CID 43678620
2-(2-fluorophenyl)-N-pyridin-4-ylquinolin-4-amine
CID 52919256
methyl 4-[[2-(5-chloro-2-fluorophenyl)-1,8-naphthyridin-4-yl]amino]pyridine-3-carboxylate
CID 53372324

Frequently Asked Questions

What is the IUPAC name of [[4-[[2-(5-chloro-2-fluorophenyl)quinolin-4-yl]-methylamino]-3-pyridinyl]amino]methanol?
The IUPAC name of [[4-[[2-(5-chloro-2-fluorophenyl)quinolin-4-yl]-methylamino]-3-pyridinyl]amino]methanol (CID 70661362) is [[4-[[2-(5-chloro-2-fluorophenyl)quinolin-4-yl]-methylamino]-3-pyridinyl]amino]methanol.
What is the SMILES notation for [[4-[[2-(5-chloro-2-fluorophenyl)quinolin-4-yl]-methylamino]-3-pyridinyl]amino]methanol?
The canonical SMILES for [[4-[[2-(5-chloro-2-fluorophenyl)quinolin-4-yl]-methylamino]-3-pyridinyl]amino]methanol is CN(c1ccncc1NCO)c1cc(-c2cc(Cl)ccc2F)nc2ccccc12.
What is the InChIKey of [[4-[[2-(5-chloro-2-fluorophenyl)quinolin-4-yl]-methylamino]-3-pyridinyl]amino]methanol?
The InChIKey is OCEJKBPBKNXNQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClFN4O/c1-28(21-8-9-25-12-20(21)26-13-29)22-11-19(16-10-14(23)6-7-17(16)24)27-18-5-3-2-4-15(18)22/h2-12,26,29H,13H2,1H3.
What are the key properties of [[4-[[2-(5-chloro-2-fluorophenyl)quinolin-4-yl]-methylamino]-3-pyridinyl]amino]methanol?
[[4-[[2-(5-chloro-2-fluorophenyl)quinolin-4-yl]-methylamino]-3-pyridinyl]amino]methanol has a molecular weight of 408.86 g/mol, XLogP of 5.22, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [[4-[[2-(5-chloro-2-fluorophenyl)quinolin-4-yl]-methylamino]-3-pyridinyl]amino]methanol is sourced from PubChem (CID 70661362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).