[4-(4-amino-5-bromopyrrolo[2,1-f][1,2,4]triazin-7-yl)piperidin-1-yl]-cyclopropylmethanone

C15H18BrN5O — CID 162434504

IUPAC[4-(4-amino-5-bromopyrrolo[2,1-f][1,2,4]triazin-7-yl)piperidin-1-yl]-cyclopropylmethanone
SMILESNc1ncnn2c(C3CCN(C(=O)C4CC4)CC3)cc(Br)c12
InChIInChI=1S/C15H18BrN5O/c16-11-7-12(21-13(11)14(17)18-8-19-21)9-3-5-20(6-4-9)15(22)10-1-2-10/h7-10H,1-6H2,(H2,17,18,19)
InChIKeyRIEJTWRJRLOXLR-UHFFFAOYSA-N
MW364.25 g/mol
LogP2.19
Rot. Bonds2

About [4-(4-amino-5-bromopyrrolo[2,1-f][1,2,4]triazin-7-yl)piperidin-1-yl]-cyclopropylmethanone

[4-(4-amino-5-bromopyrrolo[2,1-f][1,2,4]triazin-7-yl)piperidin-1-yl]-cyclopropylmethanone (PubChem CID 162434504) has the molecular formula C15H18BrN5O and a molecular weight of 364.25 g/mol. Its IUPAC name is [4-(4-amino-5-bromopyrrolo[2,1-f][1,2,4]triazin-7-yl)piperidin-1-yl]-cyclopropylmethanone.

Molecular Properties

Compound Name[4-(4-amino-5-bromopyrrolo[2,1-f][1,2,4]triazin-7-yl)piperidin-1-yl]-cyclopropylmethanone
PubChem CID162434504
Molecular FormulaC15H18BrN5O
Molecular Weight364.25 g/mol
Exact Mass363.07
IUPAC Name[4-(4-amino-5-bromopyrrolo[2,1-f][1,2,4]triazin-7-yl)piperidin-1-yl]-cyclopropylmethanone
SMILESNc1ncnn2c(C3CCN(C(=O)C4CC4)CC3)cc(Br)c12
InChIInChI=1S/C15H18BrN5O/c16-11-7-12(21-13(11)14(17)18-8-19-21)9-3-5-20(6-4-9)15(22)10-1-2-10/h7-10H,1-6H2,(H2,17,18,19)
InChIKeyRIEJTWRJRLOXLR-UHFFFAOYSA-N
XLogP2.19
TPSA76.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.25
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [4-(4-amino-5-bromopyrrolo[2,1-f][1,2,4]triazin-7-yl)piperidin-1-yl]-cyclopropylmethanone?
The IUPAC name of [4-(4-amino-5-bromopyrrolo[2,1-f][1,2,4]triazin-7-yl)piperidin-1-yl]-cyclopropylmethanone (CID 162434504) is [4-(4-amino-5-bromopyrrolo[2,1-f][1,2,4]triazin-7-yl)piperidin-1-yl]-cyclopropylmethanone.
What is the SMILES notation for [4-(4-amino-5-bromopyrrolo[2,1-f][1,2,4]triazin-7-yl)piperidin-1-yl]-cyclopropylmethanone?
The canonical SMILES for [4-(4-amino-5-bromopyrrolo[2,1-f][1,2,4]triazin-7-yl)piperidin-1-yl]-cyclopropylmethanone is Nc1ncnn2c(C3CCN(C(=O)C4CC4)CC3)cc(Br)c12.
What is the InChIKey of [4-(4-amino-5-bromopyrrolo[2,1-f][1,2,4]triazin-7-yl)piperidin-1-yl]-cyclopropylmethanone?
The InChIKey is RIEJTWRJRLOXLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18BrN5O/c16-11-7-12(21-13(11)14(17)18-8-19-21)9-3-5-20(6-4-9)15(22)10-1-2-10/h7-10H,1-6H2,(H2,17,18,19).
What are the key properties of [4-(4-amino-5-bromopyrrolo[2,1-f][1,2,4]triazin-7-yl)piperidin-1-yl]-cyclopropylmethanone?
[4-(4-amino-5-bromopyrrolo[2,1-f][1,2,4]triazin-7-yl)piperidin-1-yl]-cyclopropylmethanone has a molecular weight of 364.25 g/mol, XLogP of 2.19, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-amino-5-bromopyrrolo[2,1-f][1,2,4]triazin-7-yl)piperidin-1-yl]-cyclopropylmethanone is sourced from PubChem (CID 162434504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).