6-(5-chloro-2-fluoro-4-pyridinyl)-N-[(2,6-dimethyloxan-4-yl)methyl]pyridin-2-amine

C18H21ClFN3O — CID 123181455

IUPAC6-(5-chloro-2-fluoro-4-pyridinyl)-N-[(2,6-dimethyloxan-4-yl)methyl]pyridin-2-amine
SMILESCC1CC(CNc2cccc(-c3cc(F)ncc3Cl)n2)CC(C)O1
InChIInChI=1S/C18H21ClFN3O/c1-11-6-13(7-12(2)24-11)9-22-18-5-3-4-16(23-18)14-8-17(20)21-10-15(14)19/h3-5,8,10-13H,6-7,9H2,1-2H3,(H,22,23)
InChIKeyJUKGWAGCAHVBEI-UHFFFAOYSA-N
MW349.84 g/mol
LogP4.55
Rot. Bonds4

About 6-(5-chloro-2-fluoro-4-pyridinyl)-N-[(2,6-dimethyloxan-4-yl)methyl]pyridin-2-amine

6-(5-chloro-2-fluoro-4-pyridinyl)-N-[(2,6-dimethyloxan-4-yl)methyl]pyridin-2-amine (PubChem CID 123181455) has the molecular formula C18H21ClFN3O and a molecular weight of 349.84 g/mol. Its IUPAC name is 6-(5-chloro-2-fluoro-4-pyridinyl)-N-[(2,6-dimethyloxan-4-yl)methyl]pyridin-2-amine.

Molecular Properties

Compound Name6-(5-chloro-2-fluoro-4-pyridinyl)-N-[(2,6-dimethyloxan-4-yl)methyl]pyridin-2-amine
PubChem CID123181455
Molecular FormulaC18H21ClFN3O
Molecular Weight349.84 g/mol
Exact Mass349.14
IUPAC Name6-(5-chloro-2-fluoro-4-pyridinyl)-N-[(2,6-dimethyloxan-4-yl)methyl]pyridin-2-amine
SMILESCC1CC(CNc2cccc(-c3cc(F)ncc3Cl)n2)CC(C)O1
InChIInChI=1S/C18H21ClFN3O/c1-11-6-13(7-12(2)24-11)9-22-18-5-3-4-16(23-18)14-8-17(20)21-10-15(14)19/h3-5,8,10-13H,6-7,9H2,1-2H3,(H,22,23)
InChIKeyJUKGWAGCAHVBEI-UHFFFAOYSA-N
XLogP4.55
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.84
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 6-(5-chloro-2-fluoro-4-pyridinyl)-N-[(2,6-dimethyloxan-4-yl)methyl]pyridin-2-amine with MolForge

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Related Compounds

4-(((5'-chloro-2'-(((1R,4r)-4-(((R)-1-methoxypropan-2-yl)amino)cyclohexyl)amino)-[2,4'-bipyridin]-6-yl)amino)methyl)tetrahydro-2H-pyran-4-carbonitrile
CID 66937006
Pyrazine-Pyridine Biheteroaryl 54
CID 5330382
Cdk9-IN-2
CID 49855228
(3R)-N-[5-chloro-4-[5-fluoro-6-(oxan-4-ylmethylamino)-2-pyridinyl]-2-pyridinyl]piperidine-3-carboxamide
CID 67222084
Cdk9-IN-6
CID 68276369
US12325701, Example 13.
CID 168678961
US12325701, Example 111.
CID 168679058
4-N-[5-chloro-4-[3-chloro-6-(oxan-4-ylmethylamino)-2-pyridinyl]-2-pyridinyl]-1-N-(2-methoxyethyl)cyclohexane-1,4-diamine
CID 50905090
4-N-[5-chloro-4-[6-[[(3R)-oxan-3-yl]methylamino]pyrazin-2-yl]-2-pyridinyl]cyclohexane-1,4-diamine
CID 50905091
4-N-[5-chloro-4-[3-chloro-6-(oxan-4-ylmethylamino)-2-pyridinyl]-2-pyridinyl]-1-N-[[(2S)-oxolan-2-yl]methyl]cyclohexane-1,4-diamine
CID 50905093
1-N-[5-chloro-4-[3-chloro-6-(oxan-4-ylmethylamino)-2-pyridinyl]-2-pyridinyl]-4-N-(2-methoxyethyl)-4-N-methylcyclohexane-1,4-diamine
CID 50905094
4-N-[5-chloro-4-[6-(oxan-4-ylmethylamino)-2-pyridinyl]-2-pyridinyl]-1-N-[[(2R)-oxolan-2-yl]methyl]cyclohexane-1,4-diamine
CID 50905321

Frequently Asked Questions

What is the IUPAC name of 6-(5-chloro-2-fluoro-4-pyridinyl)-N-[(2,6-dimethyloxan-4-yl)methyl]pyridin-2-amine?
The IUPAC name of 6-(5-chloro-2-fluoro-4-pyridinyl)-N-[(2,6-dimethyloxan-4-yl)methyl]pyridin-2-amine (CID 123181455) is 6-(5-chloro-2-fluoro-4-pyridinyl)-N-[(2,6-dimethyloxan-4-yl)methyl]pyridin-2-amine.
What is the SMILES notation for 6-(5-chloro-2-fluoro-4-pyridinyl)-N-[(2,6-dimethyloxan-4-yl)methyl]pyridin-2-amine?
The canonical SMILES for 6-(5-chloro-2-fluoro-4-pyridinyl)-N-[(2,6-dimethyloxan-4-yl)methyl]pyridin-2-amine is CC1CC(CNc2cccc(-c3cc(F)ncc3Cl)n2)CC(C)O1.
What is the InChIKey of 6-(5-chloro-2-fluoro-4-pyridinyl)-N-[(2,6-dimethyloxan-4-yl)methyl]pyridin-2-amine?
The InChIKey is JUKGWAGCAHVBEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClFN3O/c1-11-6-13(7-12(2)24-11)9-22-18-5-3-4-16(23-18)14-8-17(20)21-10-15(14)19/h3-5,8,10-13H,6-7,9H2,1-2H3,(H,22,23).
What are the key properties of 6-(5-chloro-2-fluoro-4-pyridinyl)-N-[(2,6-dimethyloxan-4-yl)methyl]pyridin-2-amine?
6-(5-chloro-2-fluoro-4-pyridinyl)-N-[(2,6-dimethyloxan-4-yl)methyl]pyridin-2-amine has a molecular weight of 349.84 g/mol, XLogP of 4.55, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(5-chloro-2-fluoro-4-pyridinyl)-N-[(2,6-dimethyloxan-4-yl)methyl]pyridin-2-amine is sourced from PubChem (CID 123181455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).