(4-amino-7-pyridin-4-ylpyrrolo[2,1-f][1,2,4]triazin-5-yl)-(4-methylpiperidin-1-yl)methanone

C18H20N6O — CID 86766698

IUPAC(4-amino-7-pyridin-4-ylpyrrolo[2,1-f][1,2,4]triazin-5-yl)-(4-methylpiperidin-1-yl)methanone
SMILESCC1CCN(C(=O)c2cc(-c3ccncc3)n3ncnc(N)c23)CC1
InChIInChI=1S/C18H20N6O/c1-12-4-8-23(9-5-12)18(25)14-10-15(13-2-6-20-7-3-13)24-16(14)17(19)21-11-22-24/h2-3,6-7,10-12H,4-5,8-9H2,1H3,(H2,19,21,22)
InChIKeyLDADVZBZIUXICI-UHFFFAOYSA-N
MW336.40 g/mol
LogP2.25
Rot. Bonds2

About (4-amino-7-pyridin-4-ylpyrrolo[2,1-f][1,2,4]triazin-5-yl)-(4-methylpiperidin-1-yl)methanone

(4-amino-7-pyridin-4-ylpyrrolo[2,1-f][1,2,4]triazin-5-yl)-(4-methylpiperidin-1-yl)methanone (PubChem CID 86766698) has the molecular formula C18H20N6O and a molecular weight of 336.40 g/mol. Its IUPAC name is (4-amino-7-pyridin-4-ylpyrrolo[2,1-f][1,2,4]triazin-5-yl)-(4-methylpiperidin-1-yl)methanone.

Molecular Properties

Compound Name(4-amino-7-pyridin-4-ylpyrrolo[2,1-f][1,2,4]triazin-5-yl)-(4-methylpiperidin-1-yl)methanone
PubChem CID86766698
Molecular FormulaC18H20N6O
Molecular Weight336.40 g/mol
Exact Mass336.17
IUPAC Name(4-amino-7-pyridin-4-ylpyrrolo[2,1-f][1,2,4]triazin-5-yl)-(4-methylpiperidin-1-yl)methanone
SMILESCC1CCN(C(=O)c2cc(-c3ccncc3)n3ncnc(N)c23)CC1
InChIInChI=1S/C18H20N6O/c1-12-4-8-23(9-5-12)18(25)14-10-15(13-2-6-20-7-3-13)24-16(14)17(19)21-11-22-24/h2-3,6-7,10-12H,4-5,8-9H2,1H3,(H2,19,21,22)
InChIKeyLDADVZBZIUXICI-UHFFFAOYSA-N
XLogP2.25
TPSA89.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.40
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (4-amino-7-pyridin-4-ylpyrrolo[2,1-f][1,2,4]triazin-5-yl)-(4-methylpiperidin-1-yl)methanone?
The IUPAC name of (4-amino-7-pyridin-4-ylpyrrolo[2,1-f][1,2,4]triazin-5-yl)-(4-methylpiperidin-1-yl)methanone (CID 86766698) is (4-amino-7-pyridin-4-ylpyrrolo[2,1-f][1,2,4]triazin-5-yl)-(4-methylpiperidin-1-yl)methanone.
What is the SMILES notation for (4-amino-7-pyridin-4-ylpyrrolo[2,1-f][1,2,4]triazin-5-yl)-(4-methylpiperidin-1-yl)methanone?
The canonical SMILES for (4-amino-7-pyridin-4-ylpyrrolo[2,1-f][1,2,4]triazin-5-yl)-(4-methylpiperidin-1-yl)methanone is CC1CCN(C(=O)c2cc(-c3ccncc3)n3ncnc(N)c23)CC1.
What is the InChIKey of (4-amino-7-pyridin-4-ylpyrrolo[2,1-f][1,2,4]triazin-5-yl)-(4-methylpiperidin-1-yl)methanone?
The InChIKey is LDADVZBZIUXICI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N6O/c1-12-4-8-23(9-5-12)18(25)14-10-15(13-2-6-20-7-3-13)24-16(14)17(19)21-11-22-24/h2-3,6-7,10-12H,4-5,8-9H2,1H3,(H2,19,21,22).
What are the key properties of (4-amino-7-pyridin-4-ylpyrrolo[2,1-f][1,2,4]triazin-5-yl)-(4-methylpiperidin-1-yl)methanone?
(4-amino-7-pyridin-4-ylpyrrolo[2,1-f][1,2,4]triazin-5-yl)-(4-methylpiperidin-1-yl)methanone has a molecular weight of 336.40 g/mol, XLogP of 2.25, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-amino-7-pyridin-4-ylpyrrolo[2,1-f][1,2,4]triazin-5-yl)-(4-methylpiperidin-1-yl)methanone is sourced from PubChem (CID 86766698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).