5-[2-(4-aminopiperidin-1-yl)ethyl]-N-(3-fluoro-4-pyridinyl)-2-(6-methoxy-2-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine

C24H27FN8O — CID 126484330

IUPAC5-[2-(4-aminopiperidin-1-yl)ethyl]-N-(3-fluoro-4-pyridinyl)-2-(6-methoxy-2-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine
SMILESCOc1cccc(-c2nc(Nc3ccncc3F)c3c(CCN4CCC(N)CC4)ccn3n2)n1
InChIInChI=1S/C24H27FN8O/c1-34-21-4-2-3-20(28-21)23-30-24(29-19-5-10-27-15-18(19)25)22-16(7-14-33(22)31-23)6-11-32-12-8-17(26)9-13-32/h2-5,7,10,14-15,17H,6,8-9,11-13,26H2,1H3,(H,27,29,30,31)
InChIKeyJOAGXBZBBCDKQY-UHFFFAOYSA-N
MW462.53 g/mol
LogP3.04
Rot. Bonds7

About 5-[2-(4-aminopiperidin-1-yl)ethyl]-N-(3-fluoro-4-pyridinyl)-2-(6-methoxy-2-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine

5-[2-(4-aminopiperidin-1-yl)ethyl]-N-(3-fluoro-4-pyridinyl)-2-(6-methoxy-2-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine (PubChem CID 126484330) has the molecular formula C24H27FN8O and a molecular weight of 462.53 g/mol. Its IUPAC name is 5-[2-(4-aminopiperidin-1-yl)ethyl]-N-(3-fluoro-4-pyridinyl)-2-(6-methoxy-2-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine.

Molecular Properties

Compound Name5-[2-(4-aminopiperidin-1-yl)ethyl]-N-(3-fluoro-4-pyridinyl)-2-(6-methoxy-2-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine
PubChem CID126484330
Molecular FormulaC24H27FN8O
Molecular Weight462.53 g/mol
Exact Mass462.23
IUPAC Name5-[2-(4-aminopiperidin-1-yl)ethyl]-N-(3-fluoro-4-pyridinyl)-2-(6-methoxy-2-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine
SMILESCOc1cccc(-c2nc(Nc3ccncc3F)c3c(CCN4CCC(N)CC4)ccn3n2)n1
InChIInChI=1S/C24H27FN8O/c1-34-21-4-2-3-20(28-21)23-30-24(29-19-5-10-27-15-18(19)25)22-16(7-14-33(22)31-23)6-11-32-12-8-17(26)9-13-32/h2-5,7,10,14-15,17H,6,8-9,11-13,26H2,1H3,(H,27,29,30,31)
InChIKeyJOAGXBZBBCDKQY-UHFFFAOYSA-N
XLogP3.04
TPSA106.49 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.53
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(4-aminopiperidin-1-yl)ethyl]-N-(3-fluoro-4-pyridinyl)-2-(6-methoxy-2-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine?
The IUPAC name of 5-[2-(4-aminopiperidin-1-yl)ethyl]-N-(3-fluoro-4-pyridinyl)-2-(6-methoxy-2-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine (CID 126484330) is 5-[2-(4-aminopiperidin-1-yl)ethyl]-N-(3-fluoro-4-pyridinyl)-2-(6-methoxy-2-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine.
What is the SMILES notation for 5-[2-(4-aminopiperidin-1-yl)ethyl]-N-(3-fluoro-4-pyridinyl)-2-(6-methoxy-2-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine?
The canonical SMILES for 5-[2-(4-aminopiperidin-1-yl)ethyl]-N-(3-fluoro-4-pyridinyl)-2-(6-methoxy-2-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine is COc1cccc(-c2nc(Nc3ccncc3F)c3c(CCN4CCC(N)CC4)ccn3n2)n1.
What is the InChIKey of 5-[2-(4-aminopiperidin-1-yl)ethyl]-N-(3-fluoro-4-pyridinyl)-2-(6-methoxy-2-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine?
The InChIKey is JOAGXBZBBCDKQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27FN8O/c1-34-21-4-2-3-20(28-21)23-30-24(29-19-5-10-27-15-18(19)25)22-16(7-14-33(22)31-23)6-11-32-12-8-17(26)9-13-32/h2-5,7,10,14-15,17H,6,8-9,11-13,26H2,1H3,(H,27,29,30,31).
What are the key properties of 5-[2-(4-aminopiperidin-1-yl)ethyl]-N-(3-fluoro-4-pyridinyl)-2-(6-methoxy-2-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine?
5-[2-(4-aminopiperidin-1-yl)ethyl]-N-(3-fluoro-4-pyridinyl)-2-(6-methoxy-2-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine has a molecular weight of 462.53 g/mol, XLogP of 3.04, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(4-aminopiperidin-1-yl)ethyl]-N-(3-fluoro-4-pyridinyl)-2-(6-methoxy-2-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine is sourced from PubChem (CID 126484330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).