5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-N-(oxan-4-yl)pyridin-2-amine

C22H22ClFN4O — CID 70794022

IUPAC5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-N-(oxan-4-yl)pyridin-2-amine
SMILESFc1cccc(CNc2cccc(-c3cc(NC4CCOCC4)ncc3Cl)n2)c1
InChIInChI=1S/C22H22ClFN4O/c23-19-14-26-22(27-17-7-9-29-10-8-17)12-18(19)20-5-2-6-21(28-20)25-13-15-3-1-4-16(24)11-15/h1-6,11-12,14,17H,7-10,13H2,(H,25,28)(H,26,27)
InChIKeyJCOMZLXSXWGRNX-UHFFFAOYSA-N
MW412.90 g/mol
LogP5.14
Rot. Bonds6

About 5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-N-(oxan-4-yl)pyridin-2-amine

5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-N-(oxan-4-yl)pyridin-2-amine (PubChem CID 70794022) has the molecular formula C22H22ClFN4O and a molecular weight of 412.90 g/mol. Its IUPAC name is 5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-N-(oxan-4-yl)pyridin-2-amine.

Molecular Properties

Compound Name5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-N-(oxan-4-yl)pyridin-2-amine
PubChem CID70794022
Molecular FormulaC22H22ClFN4O
Molecular Weight412.90 g/mol
Exact Mass412.15
IUPAC Name5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-N-(oxan-4-yl)pyridin-2-amine
SMILESFc1cccc(CNc2cccc(-c3cc(NC4CCOCC4)ncc3Cl)n2)c1
InChIInChI=1S/C22H22ClFN4O/c23-19-14-26-22(27-17-7-9-29-10-8-17)12-18(19)20-5-2-6-21(28-20)25-13-15-3-1-4-16(24)11-15/h1-6,11-12,14,17H,7-10,13H2,(H,25,28)(H,26,27)
InChIKeyJCOMZLXSXWGRNX-UHFFFAOYSA-N
XLogP5.14
TPSA59.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.90
LogP ≤ 55.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-N-(oxan-4-yl)pyridin-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

Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-N-(oxan-4-yl)pyridin-2-amine?
The IUPAC name of 5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-N-(oxan-4-yl)pyridin-2-amine (CID 70794022) is 5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-N-(oxan-4-yl)pyridin-2-amine.
What is the SMILES notation for 5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-N-(oxan-4-yl)pyridin-2-amine?
The canonical SMILES for 5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-N-(oxan-4-yl)pyridin-2-amine is Fc1cccc(CNc2cccc(-c3cc(NC4CCOCC4)ncc3Cl)n2)c1.
What is the InChIKey of 5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-N-(oxan-4-yl)pyridin-2-amine?
The InChIKey is JCOMZLXSXWGRNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClFN4O/c23-19-14-26-22(27-17-7-9-29-10-8-17)12-18(19)20-5-2-6-21(28-20)25-13-15-3-1-4-16(24)11-15/h1-6,11-12,14,17H,7-10,13H2,(H,25,28)(H,26,27).
What are the key properties of 5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-N-(oxan-4-yl)pyridin-2-amine?
5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-N-(oxan-4-yl)pyridin-2-amine has a molecular weight of 412.90 g/mol, XLogP of 5.14, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-N-(oxan-4-yl)pyridin-2-amine is sourced from PubChem (CID 70794022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).