4-[2-(4-amino-2-chloro-6-fluorophenoxy)-3-pyridinyl]-N-cyclohexylpyrimidin-2-amine

C21H21ClFN5O — CID 146528074

IUPAC4-[2-(4-amino-2-chloro-6-fluorophenoxy)-3-pyridinyl]-N-cyclohexylpyrimidin-2-amine
SMILESNc1cc(F)c(Oc2ncccc2-c2ccnc(NC3CCCCC3)n2)c(Cl)c1
InChIInChI=1S/C21H21ClFN5O/c22-16-11-13(24)12-17(23)19(16)29-20-15(7-4-9-25-20)18-8-10-26-21(28-18)27-14-5-2-1-3-6-14/h4,7-12,14H,1-3,5-6,24H2,(H,26,27,28)
InChIKeyYRMIUXFCCKTARI-UHFFFAOYSA-N
MW413.88 g/mol
LogP5.45
Rot. Bonds5

About 4-[2-(4-amino-2-chloro-6-fluorophenoxy)-3-pyridinyl]-N-cyclohexylpyrimidin-2-amine

4-[2-(4-amino-2-chloro-6-fluorophenoxy)-3-pyridinyl]-N-cyclohexylpyrimidin-2-amine (PubChem CID 146528074) has the molecular formula C21H21ClFN5O and a molecular weight of 413.88 g/mol. Its IUPAC name is 4-[2-(4-amino-2-chloro-6-fluorophenoxy)-3-pyridinyl]-N-cyclohexylpyrimidin-2-amine.

Molecular Properties

Compound Name4-[2-(4-amino-2-chloro-6-fluorophenoxy)-3-pyridinyl]-N-cyclohexylpyrimidin-2-amine
PubChem CID146528074
Molecular FormulaC21H21ClFN5O
Molecular Weight413.88 g/mol
Exact Mass413.14
IUPAC Name4-[2-(4-amino-2-chloro-6-fluorophenoxy)-3-pyridinyl]-N-cyclohexylpyrimidin-2-amine
SMILESNc1cc(F)c(Oc2ncccc2-c2ccnc(NC3CCCCC3)n2)c(Cl)c1
InChIInChI=1S/C21H21ClFN5O/c22-16-11-13(24)12-17(23)19(16)29-20-15(7-4-9-25-20)18-8-10-26-21(28-18)27-14-5-2-1-3-6-14/h4,7-12,14H,1-3,5-6,24H2,(H,26,27,28)
InChIKeyYRMIUXFCCKTARI-UHFFFAOYSA-N
XLogP5.45
TPSA85.95 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.88
LogP ≤ 55.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-[2-(4-amino-2-chloro-6-fluorophenoxy)-3-pyridinyl]-N-cyclohexylpyrimidin-2-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[4-[[4-[2-[2-chloro-4-[(2-chlorophenyl)sulfonylamino]-6-fluorophenoxy]-3-pyridinyl]pyrimidin-2-yl]amino]cyclohexyl]carbamic acid
CID 146451530
[4-[[4-[2-[2-chloro-6-fluoro-4-(propylsulfamoyl)phenoxy]-3-pyridinyl]pyrimidin-2-yl]amino]cyclohexyl] carbamate
CID 162768679
N-cyclohexyl-4-[2-[3-fluoro-2-methyl-4-(methylsulfonylmethyl)naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-amine
CID 165072045
tert-butyl N-[4-[[4-[2-[2-chloro-6-fluoro-4-(propylsulfonylamino)phenoxy]-3-pyridinyl]pyrimidin-2-yl]amino]cyclohexyl]carbamate
CID 146528076
N-[4-[[3-[2-[(4-aminocyclohexyl)amino]pyrimidin-4-yl]-2-pyridinyl]oxy]-5-chloro-2-fluorophenyl]-2-chlorobenzenesulfonamide;dihydrochloride
CID 154853051
4-[2-[2-fluoro-6-methyl-4-[1-(sulfinoamino)cyclopentyl]phenoxy]-3-pyridinyl]-2-[[(3S)-piperidin-3-yl]amino]pyrimidine
CID 174239766
tert-butyl N-[4-[[4-[2-(4-amino-3-fluoro-2-methylnaphthalen-1-yl)oxy-3-pyridinyl]pyrimidin-2-yl]amino]cyclohexyl]carbamate
CID 140912815
(3S,5S)-3-[[4-[2-(4-amino-2,3,5-trifluorophenoxy)-3-pyridinyl]pyrimidin-2-yl]amino]-5-fluoropiperidine-1-carboxylic acid
CID 175122512
N-[3-fluoro-5-methyl-4-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]butane-1-sulfonamide
CID 167358788
N-[(1R)-1-cyclohexylethyl]-2-fluoro-5-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]benzamide
CID 58588514
N-[4-[[3-[2-[(3-fluorocyclohexyl)amino]pyrimidin-4-yl]-2-pyridinyl]oxy]-3-methylnaphthalen-1-yl]-1-methylcyclobutane-1-sulfonamide;N-[4-[[3-[2-[(3-fluorocyclohexyl)amino]pyrimidin-4-yl]-2-pyridinyl]oxy]-3-methylnaphthalen-1-yl]-1-methylcyclopropane-1-sulfonamide
CID 165064164
2-chloro-N-[3,5-dimethyl-4-[[3-[2-(piperidin-3-ylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]benzenesulfonamide
CID 174239711

Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-amino-2-chloro-6-fluorophenoxy)-3-pyridinyl]-N-cyclohexylpyrimidin-2-amine?
The IUPAC name of 4-[2-(4-amino-2-chloro-6-fluorophenoxy)-3-pyridinyl]-N-cyclohexylpyrimidin-2-amine (CID 146528074) is 4-[2-(4-amino-2-chloro-6-fluorophenoxy)-3-pyridinyl]-N-cyclohexylpyrimidin-2-amine.
What is the SMILES notation for 4-[2-(4-amino-2-chloro-6-fluorophenoxy)-3-pyridinyl]-N-cyclohexylpyrimidin-2-amine?
The canonical SMILES for 4-[2-(4-amino-2-chloro-6-fluorophenoxy)-3-pyridinyl]-N-cyclohexylpyrimidin-2-amine is Nc1cc(F)c(Oc2ncccc2-c2ccnc(NC3CCCCC3)n2)c(Cl)c1.
What is the InChIKey of 4-[2-(4-amino-2-chloro-6-fluorophenoxy)-3-pyridinyl]-N-cyclohexylpyrimidin-2-amine?
The InChIKey is YRMIUXFCCKTARI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClFN5O/c22-16-11-13(24)12-17(23)19(16)29-20-15(7-4-9-25-20)18-8-10-26-21(28-18)27-14-5-2-1-3-6-14/h4,7-12,14H,1-3,5-6,24H2,(H,26,27,28).
What are the key properties of 4-[2-(4-amino-2-chloro-6-fluorophenoxy)-3-pyridinyl]-N-cyclohexylpyrimidin-2-amine?
4-[2-(4-amino-2-chloro-6-fluorophenoxy)-3-pyridinyl]-N-cyclohexylpyrimidin-2-amine has a molecular weight of 413.88 g/mol, XLogP of 5.45, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-amino-2-chloro-6-fluorophenoxy)-3-pyridinyl]-N-cyclohexylpyrimidin-2-amine is sourced from PubChem (CID 146528074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).