3-[4-amino-5-[2-(oxan-4-yl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]benzenecarboximidamide

C21H22N8O — CID 130363579

IUPAC3-[4-amino-5-[2-(oxan-4-yl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1cccc(-c2cc(-c3ccnn3C3CCOCC3)c3c(N)ncnn23)c1
InChIInChI=1S/C21H22N8O/c22-20(23)14-3-1-2-13(10-14)18-11-16(19-21(24)25-12-27-29(18)19)17-4-7-26-28(17)15-5-8-30-9-6-15/h1-4,7,10-12,15H,5-6,8-9H2,(H3,22,23)(H2,24,25,27)
InChIKeyUKMUGEJEJIRPMZ-UHFFFAOYSA-N
MW402.46 g/mol
LogP2.48
Rot. Bonds4

About 3-[4-amino-5-[2-(oxan-4-yl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]benzenecarboximidamide

3-[4-amino-5-[2-(oxan-4-yl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]benzenecarboximidamide (PubChem CID 130363579) has the molecular formula C21H22N8O and a molecular weight of 402.46 g/mol. Its IUPAC name is 3-[4-amino-5-[2-(oxan-4-yl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]benzenecarboximidamide.

Molecular Properties

Compound Name3-[4-amino-5-[2-(oxan-4-yl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]benzenecarboximidamide
PubChem CID130363579
Molecular FormulaC21H22N8O
Molecular Weight402.46 g/mol
Exact Mass402.19
IUPAC Name3-[4-amino-5-[2-(oxan-4-yl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1cccc(-c2cc(-c3ccnn3C3CCOCC3)c3c(N)ncnn23)c1
InChIInChI=1S/C21H22N8O/c22-20(23)14-3-1-2-13(10-14)18-11-16(19-21(24)25-12-27-29(18)19)17-4-7-26-28(17)15-5-8-30-9-6-15/h1-4,7,10-12,15H,5-6,8-9H2,(H3,22,23)(H2,24,25,27)
InChIKeyUKMUGEJEJIRPMZ-UHFFFAOYSA-N
XLogP2.48
TPSA133.13 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.46
LogP ≤ 52.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-[3-[4-amino-5-[2-(oxan-4-yl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]-4-methylpiperidin-4-ol
CID 130363752
7-[3-(3,7-dimethyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)phenyl]-5-[2-(oxan-4-yl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine
CID 130363660
7-[3-(2-morpholin-4-ylpropyl)phenyl]-5-[2-(oxan-4-yl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine
CID 130363578
[(2S,4R)-2-[3-[4-amino-5-[2-(oxan-4-yl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]-4-hydroxypyrrolidin-1-yl]-cyclopropylmethanone
CID 130362986
3-[3-[4-amino-5-[2-(oxan-4-yl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]-1-(4-methoxyphenyl)propan-1-one
CID 158623082
1-[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]piperidin-4-one
CID 130363517
3-[3-[4-amino-5-[2-(oxan-4-yl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]quinazolin-4-one
CID 130363714
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
3-[2-[3-[4-amino-5-[2-(oxan-4-yl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-methylbutan-2-ol
CID 130363398
methyl 4-[3-[4-amino-5-[2-(oxan-4-yl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]-3,3-dimethylpiperazine-1-carboxylate
CID 130363304
N-[1-[3-[4-amino-5-[2-(oxan-4-yl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]piperidin-4-yl]-N-methyl-2-pyrazin-2-ylacetamide
CID 130363365
4-amino-5-(2-cyclohexylpyrazol-3-yl)-7-[3-[2-(sulfinoamino)ethyl]phenyl]pyrrolo[2,1-f][1,2,4]triazine
CID 146590489

Frequently Asked Questions

What is the IUPAC name of 3-[4-amino-5-[2-(oxan-4-yl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]benzenecarboximidamide?
The IUPAC name of 3-[4-amino-5-[2-(oxan-4-yl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]benzenecarboximidamide (CID 130363579) is 3-[4-amino-5-[2-(oxan-4-yl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]benzenecarboximidamide.
What is the SMILES notation for 3-[4-amino-5-[2-(oxan-4-yl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]benzenecarboximidamide?
The canonical SMILES for 3-[4-amino-5-[2-(oxan-4-yl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]benzenecarboximidamide is [H]/N=C(\N)c1cccc(-c2cc(-c3ccnn3C3CCOCC3)c3c(N)ncnn23)c1.
What is the InChIKey of 3-[4-amino-5-[2-(oxan-4-yl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]benzenecarboximidamide?
The InChIKey is UKMUGEJEJIRPMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N8O/c22-20(23)14-3-1-2-13(10-14)18-11-16(19-21(24)25-12-27-29(18)19)17-4-7-26-28(17)15-5-8-30-9-6-15/h1-4,7,10-12,15H,5-6,8-9H2,(H3,22,23)(H2,24,25,27).
What are the key properties of 3-[4-amino-5-[2-(oxan-4-yl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]benzenecarboximidamide?
3-[4-amino-5-[2-(oxan-4-yl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]benzenecarboximidamide has a molecular weight of 402.46 g/mol, XLogP of 2.48, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-amino-5-[2-(oxan-4-yl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]benzenecarboximidamide is sourced from PubChem (CID 130363579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).