1-[2-amino-5-[[5-chloro-2-fluoro-6-[2-(1H-imidazol-5-yl)ethylamino]-3-methyl-4-pyridinyl]oxy]phenyl]ethanol

C19H21ClFN5O2 — CID 142829179

IUPAC1-[2-amino-5-[[5-chloro-2-fluoro-6-[2-(1H-imidazol-5-yl)ethylamino]-3-methyl-4-pyridinyl]oxy]phenyl]ethanol
SMILESCc1c(F)nc(NCCc2cnc[nH]2)c(Cl)c1Oc1ccc(N)c(C(C)O)c1
InChIInChI=1S/C19H21ClFN5O2/c1-10-17(28-13-3-4-15(22)14(7-13)11(2)27)16(20)19(26-18(10)21)24-6-5-12-8-23-9-25-12/h3-4,7-9,11,27H,5-6,22H2,1-2H3,(H,23,25)(H,24,26)
InChIKeyICLUGTPYGATSHQ-UHFFFAOYSA-N
MW405.86 g/mol
LogP3.99
Rot. Bonds7

About 1-[2-amino-5-[[5-chloro-2-fluoro-6-[2-(1H-imidazol-5-yl)ethylamino]-3-methyl-4-pyridinyl]oxy]phenyl]ethanol

1-[2-amino-5-[[5-chloro-2-fluoro-6-[2-(1H-imidazol-5-yl)ethylamino]-3-methyl-4-pyridinyl]oxy]phenyl]ethanol (PubChem CID 142829179) has the molecular formula C19H21ClFN5O2 and a molecular weight of 405.86 g/mol. Its IUPAC name is 1-[2-amino-5-[[5-chloro-2-fluoro-6-[2-(1H-imidazol-5-yl)ethylamino]-3-methyl-4-pyridinyl]oxy]phenyl]ethanol.

Molecular Properties

Compound Name1-[2-amino-5-[[5-chloro-2-fluoro-6-[2-(1H-imidazol-5-yl)ethylamino]-3-methyl-4-pyridinyl]oxy]phenyl]ethanol
PubChem CID142829179
Molecular FormulaC19H21ClFN5O2
Molecular Weight405.86 g/mol
Exact Mass405.14
IUPAC Name1-[2-amino-5-[[5-chloro-2-fluoro-6-[2-(1H-imidazol-5-yl)ethylamino]-3-methyl-4-pyridinyl]oxy]phenyl]ethanol
SMILESCc1c(F)nc(NCCc2cnc[nH]2)c(Cl)c1Oc1ccc(N)c(C(C)O)c1
InChIInChI=1S/C19H21ClFN5O2/c1-10-17(28-13-3-4-15(22)14(7-13)11(2)27)16(20)19(26-18(10)21)24-6-5-12-8-23-9-25-12/h3-4,7-9,11,27H,5-6,22H2,1-2H3,(H,23,25)(H,24,26)
InChIKeyICLUGTPYGATSHQ-UHFFFAOYSA-N
XLogP3.99
TPSA109.08 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.86
LogP ≤ 53.99
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2-amino-5-[[5-chloro-2-fluoro-6-[2-(1H-imidazol-5-yl)ethylamino]-3-methyl-4-pyridinyl]oxy]phenyl]ethanol?
The IUPAC name of 1-[2-amino-5-[[5-chloro-2-fluoro-6-[2-(1H-imidazol-5-yl)ethylamino]-3-methyl-4-pyridinyl]oxy]phenyl]ethanol (CID 142829179) is 1-[2-amino-5-[[5-chloro-2-fluoro-6-[2-(1H-imidazol-5-yl)ethylamino]-3-methyl-4-pyridinyl]oxy]phenyl]ethanol.
What is the SMILES notation for 1-[2-amino-5-[[5-chloro-2-fluoro-6-[2-(1H-imidazol-5-yl)ethylamino]-3-methyl-4-pyridinyl]oxy]phenyl]ethanol?
The canonical SMILES for 1-[2-amino-5-[[5-chloro-2-fluoro-6-[2-(1H-imidazol-5-yl)ethylamino]-3-methyl-4-pyridinyl]oxy]phenyl]ethanol is Cc1c(F)nc(NCCc2cnc[nH]2)c(Cl)c1Oc1ccc(N)c(C(C)O)c1.
What is the InChIKey of 1-[2-amino-5-[[5-chloro-2-fluoro-6-[2-(1H-imidazol-5-yl)ethylamino]-3-methyl-4-pyridinyl]oxy]phenyl]ethanol?
The InChIKey is ICLUGTPYGATSHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClFN5O2/c1-10-17(28-13-3-4-15(22)14(7-13)11(2)27)16(20)19(26-18(10)21)24-6-5-12-8-23-9-25-12/h3-4,7-9,11,27H,5-6,22H2,1-2H3,(H,23,25)(H,24,26).
What are the key properties of 1-[2-amino-5-[[5-chloro-2-fluoro-6-[2-(1H-imidazol-5-yl)ethylamino]-3-methyl-4-pyridinyl]oxy]phenyl]ethanol?
1-[2-amino-5-[[5-chloro-2-fluoro-6-[2-(1H-imidazol-5-yl)ethylamino]-3-methyl-4-pyridinyl]oxy]phenyl]ethanol has a molecular weight of 405.86 g/mol, XLogP of 3.99, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-amino-5-[[5-chloro-2-fluoro-6-[2-(1H-imidazol-5-yl)ethylamino]-3-methyl-4-pyridinyl]oxy]phenyl]ethanol is sourced from PubChem (CID 142829179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).