5-chloro-4-[3-[(2,2-dimethyloxan-4-yl)methylamino]-2-ethyl-4-fluorophenyl]pyridin-2-amine

C21H27ClFN3O — CID 123911126

IUPAC5-chloro-4-[3-[(2,2-dimethyloxan-4-yl)methylamino]-2-ethyl-4-fluorophenyl]pyridin-2-amine
SMILESCCc1c(-c2cc(N)ncc2Cl)ccc(F)c1NCC1CCOC(C)(C)C1
InChIInChI=1S/C21H27ClFN3O/c1-4-14-15(16-9-19(24)25-12-17(16)22)5-6-18(23)20(14)26-11-13-7-8-27-21(2,3)10-13/h5-6,9,12-13,26H,4,7-8,10-11H2,1-3H3,(H2,24,25)
InChIKeyLFZLAIBEKFOMOD-UHFFFAOYSA-N
MW391.92 g/mol
LogP5.30
Rot. Bonds5

About 5-chloro-4-[3-[(2,2-dimethyloxan-4-yl)methylamino]-2-ethyl-4-fluorophenyl]pyridin-2-amine

5-chloro-4-[3-[(2,2-dimethyloxan-4-yl)methylamino]-2-ethyl-4-fluorophenyl]pyridin-2-amine (PubChem CID 123911126) has the molecular formula C21H27ClFN3O and a molecular weight of 391.92 g/mol. Its IUPAC name is 5-chloro-4-[3-[(2,2-dimethyloxan-4-yl)methylamino]-2-ethyl-4-fluorophenyl]pyridin-2-amine.

Molecular Properties

Compound Name5-chloro-4-[3-[(2,2-dimethyloxan-4-yl)methylamino]-2-ethyl-4-fluorophenyl]pyridin-2-amine
PubChem CID123911126
Molecular FormulaC21H27ClFN3O
Molecular Weight391.92 g/mol
Exact Mass391.18
IUPAC Name5-chloro-4-[3-[(2,2-dimethyloxan-4-yl)methylamino]-2-ethyl-4-fluorophenyl]pyridin-2-amine
SMILESCCc1c(-c2cc(N)ncc2Cl)ccc(F)c1NCC1CCOC(C)(C)C1
InChIInChI=1S/C21H27ClFN3O/c1-4-14-15(16-9-19(24)25-12-17(16)22)5-6-18(23)20(14)26-11-13-7-8-27-21(2,3)10-13/h5-6,9,12-13,26H,4,7-8,10-11H2,1-3H3,(H2,24,25)
InChIKeyLFZLAIBEKFOMOD-UHFFFAOYSA-N
XLogP5.30
TPSA60.17 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.92
LogP ≤ 55.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-[3-[(2,2-dimethyloxan-4-yl)methylamino]-2-ethyl-4-fluorophenyl]pyridin-2-amine?
The IUPAC name of 5-chloro-4-[3-[(2,2-dimethyloxan-4-yl)methylamino]-2-ethyl-4-fluorophenyl]pyridin-2-amine (CID 123911126) is 5-chloro-4-[3-[(2,2-dimethyloxan-4-yl)methylamino]-2-ethyl-4-fluorophenyl]pyridin-2-amine.
What is the SMILES notation for 5-chloro-4-[3-[(2,2-dimethyloxan-4-yl)methylamino]-2-ethyl-4-fluorophenyl]pyridin-2-amine?
The canonical SMILES for 5-chloro-4-[3-[(2,2-dimethyloxan-4-yl)methylamino]-2-ethyl-4-fluorophenyl]pyridin-2-amine is CCc1c(-c2cc(N)ncc2Cl)ccc(F)c1NCC1CCOC(C)(C)C1.
What is the InChIKey of 5-chloro-4-[3-[(2,2-dimethyloxan-4-yl)methylamino]-2-ethyl-4-fluorophenyl]pyridin-2-amine?
The InChIKey is LFZLAIBEKFOMOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27ClFN3O/c1-4-14-15(16-9-19(24)25-12-17(16)22)5-6-18(23)20(14)26-11-13-7-8-27-21(2,3)10-13/h5-6,9,12-13,26H,4,7-8,10-11H2,1-3H3,(H2,24,25).
What are the key properties of 5-chloro-4-[3-[(2,2-dimethyloxan-4-yl)methylamino]-2-ethyl-4-fluorophenyl]pyridin-2-amine?
5-chloro-4-[3-[(2,2-dimethyloxan-4-yl)methylamino]-2-ethyl-4-fluorophenyl]pyridin-2-amine has a molecular weight of 391.92 g/mol, XLogP of 5.30, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-[3-[(2,2-dimethyloxan-4-yl)methylamino]-2-ethyl-4-fluorophenyl]pyridin-2-amine is sourced from PubChem (CID 123911126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).