4-[2-fluoro-4-(methylamino)phenoxy]-3-(3-methyl-3-morpholin-4-ylbut-1-ynyl)pyridin-2-amine

C21H25FN4O2 — CID 169150301

IUPAC4-[2-fluoro-4-(methylamino)phenoxy]-3-(3-methyl-3-morpholin-4-ylbut-1-ynyl)pyridin-2-amine
SMILESCNc1ccc(Oc2ccnc(N)c2C#CC(C)(C)N2CCOCC2)c(F)c1
InChIInChI=1S/C21H25FN4O2/c1-21(2,26-10-12-27-13-11-26)8-6-16-18(7-9-25-20(16)23)28-19-5-4-15(24-3)14-17(19)22/h4-5,7,9,14,24H,10-13H2,1-3H3,(H2,23,25)
InChIKeyWZKIRQBWNOEDTP-UHFFFAOYSA-N
MW384.46 g/mol
LogP3.10
Rot. Bonds4

About 4-[2-fluoro-4-(methylamino)phenoxy]-3-(3-methyl-3-morpholin-4-ylbut-1-ynyl)pyridin-2-amine

4-[2-fluoro-4-(methylamino)phenoxy]-3-(3-methyl-3-morpholin-4-ylbut-1-ynyl)pyridin-2-amine (PubChem CID 169150301) has the molecular formula C21H25FN4O2 and a molecular weight of 384.46 g/mol. Its IUPAC name is 4-[2-fluoro-4-(methylamino)phenoxy]-3-(3-methyl-3-morpholin-4-ylbut-1-ynyl)pyridin-2-amine.

Molecular Properties

Compound Name4-[2-fluoro-4-(methylamino)phenoxy]-3-(3-methyl-3-morpholin-4-ylbut-1-ynyl)pyridin-2-amine
PubChem CID169150301
Molecular FormulaC21H25FN4O2
Molecular Weight384.46 g/mol
Exact Mass384.20
IUPAC Name4-[2-fluoro-4-(methylamino)phenoxy]-3-(3-methyl-3-morpholin-4-ylbut-1-ynyl)pyridin-2-amine
SMILESCNc1ccc(Oc2ccnc(N)c2C#CC(C)(C)N2CCOCC2)c(F)c1
InChIInChI=1S/C21H25FN4O2/c1-21(2,26-10-12-27-13-11-26)8-6-16-18(7-9-25-20(16)23)28-19-5-4-15(24-3)14-17(19)22/h4-5,7,9,14,24H,10-13H2,1-3H3,(H2,23,25)
InChIKeyWZKIRQBWNOEDTP-UHFFFAOYSA-N
XLogP3.10
TPSA72.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.46
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[2-fluoro-4-(methylamino)phenoxy]-3-(3-methyl-3-morpholin-4-ylbut-1-ynyl)pyridin-2-amine?
The IUPAC name of 4-[2-fluoro-4-(methylamino)phenoxy]-3-(3-methyl-3-morpholin-4-ylbut-1-ynyl)pyridin-2-amine (CID 169150301) is 4-[2-fluoro-4-(methylamino)phenoxy]-3-(3-methyl-3-morpholin-4-ylbut-1-ynyl)pyridin-2-amine.
What is the SMILES notation for 4-[2-fluoro-4-(methylamino)phenoxy]-3-(3-methyl-3-morpholin-4-ylbut-1-ynyl)pyridin-2-amine?
The canonical SMILES for 4-[2-fluoro-4-(methylamino)phenoxy]-3-(3-methyl-3-morpholin-4-ylbut-1-ynyl)pyridin-2-amine is CNc1ccc(Oc2ccnc(N)c2C#CC(C)(C)N2CCOCC2)c(F)c1.
What is the InChIKey of 4-[2-fluoro-4-(methylamino)phenoxy]-3-(3-methyl-3-morpholin-4-ylbut-1-ynyl)pyridin-2-amine?
The InChIKey is WZKIRQBWNOEDTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25FN4O2/c1-21(2,26-10-12-27-13-11-26)8-6-16-18(7-9-25-20(16)23)28-19-5-4-15(24-3)14-17(19)22/h4-5,7,9,14,24H,10-13H2,1-3H3,(H2,23,25).
What are the key properties of 4-[2-fluoro-4-(methylamino)phenoxy]-3-(3-methyl-3-morpholin-4-ylbut-1-ynyl)pyridin-2-amine?
4-[2-fluoro-4-(methylamino)phenoxy]-3-(3-methyl-3-morpholin-4-ylbut-1-ynyl)pyridin-2-amine has a molecular weight of 384.46 g/mol, XLogP of 3.10, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-fluoro-4-(methylamino)phenoxy]-3-(3-methyl-3-morpholin-4-ylbut-1-ynyl)pyridin-2-amine is sourced from PubChem (CID 169150301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).