5-[3-fluoro-4-(morpholin-4-ylmethyl)phenyl]-3-(1-propan-2-yltriazol-4-yl)pyridin-2-amine

C21H25FN6O — CID 77106163

IUPAC5-[3-fluoro-4-(morpholin-4-ylmethyl)phenyl]-3-(1-propan-2-yltriazol-4-yl)pyridin-2-amine
SMILESCC(C)n1cc(-c2cc(-c3ccc(CN4CCOCC4)c(F)c3)cnc2N)nn1
InChIInChI=1S/C21H25FN6O/c1-14(2)28-13-20(25-26-28)18-9-17(11-24-21(18)23)15-3-4-16(19(22)10-15)12-27-5-7-29-8-6-27/h3-4,9-11,13-14H,5-8,12H2,1-2H3,(H2,23,24)
InChIKeyJATRXSPQYZZTFU-UHFFFAOYSA-N
MW396.47 g/mol
LogP3.14
Rot. Bonds5

About 5-[3-fluoro-4-(morpholin-4-ylmethyl)phenyl]-3-(1-propan-2-yltriazol-4-yl)pyridin-2-amine

5-[3-fluoro-4-(morpholin-4-ylmethyl)phenyl]-3-(1-propan-2-yltriazol-4-yl)pyridin-2-amine (PubChem CID 77106163) has the molecular formula C21H25FN6O and a molecular weight of 396.47 g/mol. Its IUPAC name is 5-[3-fluoro-4-(morpholin-4-ylmethyl)phenyl]-3-(1-propan-2-yltriazol-4-yl)pyridin-2-amine.

Molecular Properties

Compound Name5-[3-fluoro-4-(morpholin-4-ylmethyl)phenyl]-3-(1-propan-2-yltriazol-4-yl)pyridin-2-amine
PubChem CID77106163
Molecular FormulaC21H25FN6O
Molecular Weight396.47 g/mol
Exact Mass396.21
IUPAC Name5-[3-fluoro-4-(morpholin-4-ylmethyl)phenyl]-3-(1-propan-2-yltriazol-4-yl)pyridin-2-amine
SMILESCC(C)n1cc(-c2cc(-c3ccc(CN4CCOCC4)c(F)c3)cnc2N)nn1
InChIInChI=1S/C21H25FN6O/c1-14(2)28-13-20(25-26-28)18-9-17(11-24-21(18)23)15-3-4-16(19(22)10-15)12-27-5-7-29-8-6-27/h3-4,9-11,13-14H,5-8,12H2,1-2H3,(H2,23,24)
InChIKeyJATRXSPQYZZTFU-UHFFFAOYSA-N
XLogP3.14
TPSA82.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.47
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[3-fluoro-4-(morpholin-4-ylmethyl)phenyl]-3-(1-propan-2-yltriazol-4-yl)pyridin-2-amine?
The IUPAC name of 5-[3-fluoro-4-(morpholin-4-ylmethyl)phenyl]-3-(1-propan-2-yltriazol-4-yl)pyridin-2-amine (CID 77106163) is 5-[3-fluoro-4-(morpholin-4-ylmethyl)phenyl]-3-(1-propan-2-yltriazol-4-yl)pyridin-2-amine.
What is the SMILES notation for 5-[3-fluoro-4-(morpholin-4-ylmethyl)phenyl]-3-(1-propan-2-yltriazol-4-yl)pyridin-2-amine?
The canonical SMILES for 5-[3-fluoro-4-(morpholin-4-ylmethyl)phenyl]-3-(1-propan-2-yltriazol-4-yl)pyridin-2-amine is CC(C)n1cc(-c2cc(-c3ccc(CN4CCOCC4)c(F)c3)cnc2N)nn1.
What is the InChIKey of 5-[3-fluoro-4-(morpholin-4-ylmethyl)phenyl]-3-(1-propan-2-yltriazol-4-yl)pyridin-2-amine?
The InChIKey is JATRXSPQYZZTFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25FN6O/c1-14(2)28-13-20(25-26-28)18-9-17(11-24-21(18)23)15-3-4-16(19(22)10-15)12-27-5-7-29-8-6-27/h3-4,9-11,13-14H,5-8,12H2,1-2H3,(H2,23,24).
What are the key properties of 5-[3-fluoro-4-(morpholin-4-ylmethyl)phenyl]-3-(1-propan-2-yltriazol-4-yl)pyridin-2-amine?
5-[3-fluoro-4-(morpholin-4-ylmethyl)phenyl]-3-(1-propan-2-yltriazol-4-yl)pyridin-2-amine has a molecular weight of 396.47 g/mol, XLogP of 3.14, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-fluoro-4-(morpholin-4-ylmethyl)phenyl]-3-(1-propan-2-yltriazol-4-yl)pyridin-2-amine is sourced from PubChem (CID 77106163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).