3-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-N-(3-hydroxy-3-phenylpropyl)benzamide

C22H21N5O2 — CID 139348830

IUPAC3-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-N-(3-hydroxy-3-phenylpropyl)benzamide
SMILESNc1ncnn2c(-c3cccc(C(=O)NCCC(O)c4ccccc4)c3)ccc12
InChIInChI=1S/C22H21N5O2/c23-21-19-10-9-18(27(19)26-14-25-21)16-7-4-8-17(13-16)22(29)24-12-11-20(28)15-5-2-1-3-6-15/h1-10,13-14,20,28H,11-12H2,(H,24,29)(H2,23,25,26)
InChIKeyGNWSYBRYJUBJGA-UHFFFAOYSA-N
MW387.44 g/mol
LogP2.83
Rot. Bonds6

About 3-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-N-(3-hydroxy-3-phenylpropyl)benzamide

3-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-N-(3-hydroxy-3-phenylpropyl)benzamide (PubChem CID 139348830) has the molecular formula C22H21N5O2 and a molecular weight of 387.44 g/mol. Its IUPAC name is 3-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-N-(3-hydroxy-3-phenylpropyl)benzamide.

Molecular Properties

Compound Name3-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-N-(3-hydroxy-3-phenylpropyl)benzamide
PubChem CID139348830
Molecular FormulaC22H21N5O2
Molecular Weight387.44 g/mol
Exact Mass387.17
IUPAC Name3-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-N-(3-hydroxy-3-phenylpropyl)benzamide
SMILESNc1ncnn2c(-c3cccc(C(=O)NCCC(O)c4ccccc4)c3)ccc12
InChIInChI=1S/C22H21N5O2/c23-21-19-10-9-18(27(19)26-14-25-21)16-7-4-8-17(13-16)22(29)24-12-11-20(28)15-5-2-1-3-6-15/h1-10,13-14,20,28H,11-12H2,(H,24,29)(H2,23,25,26)
InChIKeyGNWSYBRYJUBJGA-UHFFFAOYSA-N
XLogP2.83
TPSA105.54 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.44
LogP ≤ 52.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-N-(3-hydroxy-3-phenylpropyl)benzamide?
The IUPAC name of 3-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-N-(3-hydroxy-3-phenylpropyl)benzamide (CID 139348830) is 3-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-N-(3-hydroxy-3-phenylpropyl)benzamide.
What is the SMILES notation for 3-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-N-(3-hydroxy-3-phenylpropyl)benzamide?
The canonical SMILES for 3-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-N-(3-hydroxy-3-phenylpropyl)benzamide is Nc1ncnn2c(-c3cccc(C(=O)NCCC(O)c4ccccc4)c3)ccc12.
What is the InChIKey of 3-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-N-(3-hydroxy-3-phenylpropyl)benzamide?
The InChIKey is GNWSYBRYJUBJGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N5O2/c23-21-19-10-9-18(27(19)26-14-25-21)16-7-4-8-17(13-16)22(29)24-12-11-20(28)15-5-2-1-3-6-15/h1-10,13-14,20,28H,11-12H2,(H,24,29)(H2,23,25,26).
What are the key properties of 3-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-N-(3-hydroxy-3-phenylpropyl)benzamide?
3-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-N-(3-hydroxy-3-phenylpropyl)benzamide has a molecular weight of 387.44 g/mol, XLogP of 2.83, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-N-(3-hydroxy-3-phenylpropyl)benzamide is sourced from PubChem (CID 139348830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).