(2S)-1-[[4-chloro-6-(2-chloro-4-pyridinyl)-3-pyridinyl]oxy]-2,4-dimethylpentan-2-amine

C17H21Cl2N3O — CID 118420179

IUPAC(2S)-1-[[4-chloro-6-(2-chloro-4-pyridinyl)-3-pyridinyl]oxy]-2,4-dimethylpentan-2-amine
SMILESCC(C)C[C@](C)(N)COc1cnc(-c2ccnc(Cl)c2)cc1Cl
InChIInChI=1S/C17H21Cl2N3O/c1-11(2)8-17(3,20)10-23-15-9-22-14(7-13(15)18)12-4-5-21-16(19)6-12/h4-7,9,11H,8,10,20H2,1-3H3/t17-/m0/s1
InChIKeyQLODJNVFPYXMCX-KRWDZBQOSA-N
MW354.28 g/mol
LogP4.59
Rot. Bonds6

About (2S)-1-[[4-chloro-6-(2-chloro-4-pyridinyl)-3-pyridinyl]oxy]-2,4-dimethylpentan-2-amine

(2S)-1-[[4-chloro-6-(2-chloro-4-pyridinyl)-3-pyridinyl]oxy]-2,4-dimethylpentan-2-amine (PubChem CID 118420179) has the molecular formula C17H21Cl2N3O and a molecular weight of 354.28 g/mol. Its IUPAC name is (2S)-1-[[4-chloro-6-(2-chloro-4-pyridinyl)-3-pyridinyl]oxy]-2,4-dimethylpentan-2-amine.

Molecular Properties

Compound Name(2S)-1-[[4-chloro-6-(2-chloro-4-pyridinyl)-3-pyridinyl]oxy]-2,4-dimethylpentan-2-amine
PubChem CID118420179
Molecular FormulaC17H21Cl2N3O
Molecular Weight354.28 g/mol
Exact Mass353.11
IUPAC Name(2S)-1-[[4-chloro-6-(2-chloro-4-pyridinyl)-3-pyridinyl]oxy]-2,4-dimethylpentan-2-amine
SMILESCC(C)C[C@](C)(N)COc1cnc(-c2ccnc(Cl)c2)cc1Cl
InChIInChI=1S/C17H21Cl2N3O/c1-11(2)8-17(3,20)10-23-15-9-22-14(7-13(15)18)12-4-5-21-16(19)6-12/h4-7,9,11H,8,10,20H2,1-3H3/t17-/m0/s1
InChIKeyQLODJNVFPYXMCX-KRWDZBQOSA-N
XLogP4.59
TPSA61.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.28
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2S)-1-[[4-chloro-6-(2-chloro-4-pyridinyl)-3-pyridinyl]oxy]-2,4-dimethylpentan-2-amine with MolForge

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Related Compounds

Pilavapadin
CID 118419773
3-(Benzyloxy)-2-chloropyridine
CID 819374
5-[(2S)-2-aminopropoxy]-2-chloro-3-[(E)-2-(pyridin-4-yl)ethenyl]pyridine
CID 10062782
3-[(2S)-2-amino-3,3-diphenylpropoxy]-5-[(E)-2-(pyridin-4-yl)ethenyl]pyridine
CID 10287639
5-phenyl-6-chloro-3-(2-(S)-azetidinylmethoxy)pyridine
CID 9839702
2-chloro-3-pyridin-3-yl-5-[[(2S)-pyrrolidin-2-yl]methoxy]pyridine
CID 9928945
US10155760, Example 238
CID 118419882
Aak1-IN-5
CID 118420559
US10155760, Example 125
CID 118429626
US10155760, Example 122
CID 118429629
US10155760, Example 66
CID 118429681
US10155760, Example 147
CID 118429884

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[[4-chloro-6-(2-chloro-4-pyridinyl)-3-pyridinyl]oxy]-2,4-dimethylpentan-2-amine?
The IUPAC name of (2S)-1-[[4-chloro-6-(2-chloro-4-pyridinyl)-3-pyridinyl]oxy]-2,4-dimethylpentan-2-amine (CID 118420179) is (2S)-1-[[4-chloro-6-(2-chloro-4-pyridinyl)-3-pyridinyl]oxy]-2,4-dimethylpentan-2-amine.
What is the SMILES notation for (2S)-1-[[4-chloro-6-(2-chloro-4-pyridinyl)-3-pyridinyl]oxy]-2,4-dimethylpentan-2-amine?
The canonical SMILES for (2S)-1-[[4-chloro-6-(2-chloro-4-pyridinyl)-3-pyridinyl]oxy]-2,4-dimethylpentan-2-amine is CC(C)C[C@](C)(N)COc1cnc(-c2ccnc(Cl)c2)cc1Cl.
What is the InChIKey of (2S)-1-[[4-chloro-6-(2-chloro-4-pyridinyl)-3-pyridinyl]oxy]-2,4-dimethylpentan-2-amine?
The InChIKey is QLODJNVFPYXMCX-KRWDZBQOSA-N. The full InChI is InChI=1S/C17H21Cl2N3O/c1-11(2)8-17(3,20)10-23-15-9-22-14(7-13(15)18)12-4-5-21-16(19)6-12/h4-7,9,11H,8,10,20H2,1-3H3/t17-/m0/s1.
What are the key properties of (2S)-1-[[4-chloro-6-(2-chloro-4-pyridinyl)-3-pyridinyl]oxy]-2,4-dimethylpentan-2-amine?
(2S)-1-[[4-chloro-6-(2-chloro-4-pyridinyl)-3-pyridinyl]oxy]-2,4-dimethylpentan-2-amine has a molecular weight of 354.28 g/mol, XLogP of 4.59, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[[4-chloro-6-(2-chloro-4-pyridinyl)-3-pyridinyl]oxy]-2,4-dimethylpentan-2-amine is sourced from PubChem (CID 118420179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).