1-[4-[[3-[3-[4-amino-5-[2-(oxan-4-yl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]oxetan-3-yl]-methylamino]piperidin-1-yl]ethanone

C31H38N8O3 — CID 130363630

IUPAC1-[4-[[3-[3-[4-amino-5-[2-(oxan-4-yl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]oxetan-3-yl]-methylamino]piperidin-1-yl]ethanone
SMILESCC(=O)N1CCC(N(C)C2(c3cccc(-c4cc(-c5ccnn5C5CCOCC5)c5c(N)ncnn45)c3)COC2)CC1
InChIInChI=1S/C31H38N8O3/c1-21(40)37-12-7-24(8-13-37)36(2)31(18-42-19-31)23-5-3-4-22(16-23)28-17-26(29-30(32)33-20-35-39(28)29)27-6-11-34-38(27)25-9-14-41-15-10-25/h3-6,11,16-17,20,24-25H,7-10,12-15,18-19H2,1-2H3,(H2,32,33,35)
InChIKeyGODXBDNQQMCLQL-UHFFFAOYSA-N
MW570.70 g/mol
LogP3.36
Rot. Bonds6

About 1-[4-[[3-[3-[4-amino-5-[2-(oxan-4-yl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]oxetan-3-yl]-methylamino]piperidin-1-yl]ethanone

1-[4-[[3-[3-[4-amino-5-[2-(oxan-4-yl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]oxetan-3-yl]-methylamino]piperidin-1-yl]ethanone (PubChem CID 130363630) has the molecular formula C31H38N8O3 and a molecular weight of 570.70 g/mol. Its IUPAC name is 1-[4-[[3-[3-[4-amino-5-[2-(oxan-4-yl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]oxetan-3-yl]-methylamino]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[[3-[3-[4-amino-5-[2-(oxan-4-yl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]oxetan-3-yl]-methylamino]piperidin-1-yl]ethanone
PubChem CID130363630
Molecular FormulaC31H38N8O3
Molecular Weight570.70 g/mol
Exact Mass570.31
IUPAC Name1-[4-[[3-[3-[4-amino-5-[2-(oxan-4-yl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]oxetan-3-yl]-methylamino]piperidin-1-yl]ethanone
SMILESCC(=O)N1CCC(N(C)C2(c3cccc(-c4cc(-c5ccnn5C5CCOCC5)c5c(N)ncnn45)c3)COC2)CC1
InChIInChI=1S/C31H38N8O3/c1-21(40)37-12-7-24(8-13-37)36(2)31(18-42-19-31)23-5-3-4-22(16-23)28-17-26(29-30(32)33-20-35-39(28)29)27-6-11-34-38(27)25-9-14-41-15-10-25/h3-6,11,16-17,20,24-25H,7-10,12-15,18-19H2,1-2H3,(H2,32,33,35)
InChIKeyGODXBDNQQMCLQL-UHFFFAOYSA-N
XLogP3.36
TPSA116.04 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500570.70
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 1-[4-[[3-[3-[4-amino-5-[2-(oxan-4-yl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]oxetan-3-yl]-methylamino]piperidin-1-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[[3-[3-[4-amino-5-[2-(oxan-4-yl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]oxetan-3-yl]-methylamino]piperidin-1-yl]ethanone?
The IUPAC name of 1-[4-[[3-[3-[4-amino-5-[2-(oxan-4-yl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]oxetan-3-yl]-methylamino]piperidin-1-yl]ethanone (CID 130363630) is 1-[4-[[3-[3-[4-amino-5-[2-(oxan-4-yl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]oxetan-3-yl]-methylamino]piperidin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[[3-[3-[4-amino-5-[2-(oxan-4-yl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]oxetan-3-yl]-methylamino]piperidin-1-yl]ethanone?
The canonical SMILES for 1-[4-[[3-[3-[4-amino-5-[2-(oxan-4-yl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]oxetan-3-yl]-methylamino]piperidin-1-yl]ethanone is CC(=O)N1CCC(N(C)C2(c3cccc(-c4cc(-c5ccnn5C5CCOCC5)c5c(N)ncnn45)c3)COC2)CC1.
What is the InChIKey of 1-[4-[[3-[3-[4-amino-5-[2-(oxan-4-yl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]oxetan-3-yl]-methylamino]piperidin-1-yl]ethanone?
The InChIKey is GODXBDNQQMCLQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38N8O3/c1-21(40)37-12-7-24(8-13-37)36(2)31(18-42-19-31)23-5-3-4-22(16-23)28-17-26(29-30(32)33-20-35-39(28)29)27-6-11-34-38(27)25-9-14-41-15-10-25/h3-6,11,16-17,20,24-25H,7-10,12-15,18-19H2,1-2H3,(H2,32,33,35).
What are the key properties of 1-[4-[[3-[3-[4-amino-5-[2-(oxan-4-yl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]oxetan-3-yl]-methylamino]piperidin-1-yl]ethanone?
1-[4-[[3-[3-[4-amino-5-[2-(oxan-4-yl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]oxetan-3-yl]-methylamino]piperidin-1-yl]ethanone has a molecular weight of 570.70 g/mol, XLogP of 3.36, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[3-[3-[4-amino-5-[2-(oxan-4-yl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]oxetan-3-yl]-methylamino]piperidin-1-yl]ethanone is sourced from PubChem (CID 130363630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).