3-[(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-hydroxymethyl]pyrrolidine-1-carboxylic acid

C12H15N5O3 — CID 123228089

IUPAC3-[(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-hydroxymethyl]pyrrolidine-1-carboxylic acid
SMILESNc1ncnn2c(C(O)C3CCN(C(=O)O)C3)ccc12
InChIInChI=1S/C12H15N5O3/c13-11-9-2-1-8(17(9)15-6-14-11)10(18)7-3-4-16(5-7)12(19)20/h1-2,6-7,10,18H,3-5H2,(H,19,20)(H2,13,14,15)
InChIKeySMJLTFKJZUPQPR-UHFFFAOYSA-N
MW277.28 g/mol
LogP0.34
Rot. Bonds2

About 3-[(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-hydroxymethyl]pyrrolidine-1-carboxylic acid

3-[(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-hydroxymethyl]pyrrolidine-1-carboxylic acid (PubChem CID 123228089) has the molecular formula C12H15N5O3 and a molecular weight of 277.28 g/mol. Its IUPAC name is 3-[(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-hydroxymethyl]pyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name3-[(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-hydroxymethyl]pyrrolidine-1-carboxylic acid
PubChem CID123228089
Molecular FormulaC12H15N5O3
Molecular Weight277.28 g/mol
Exact Mass277.12
IUPAC Name3-[(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-hydroxymethyl]pyrrolidine-1-carboxylic acid
SMILESNc1ncnn2c(C(O)C3CCN(C(=O)O)C3)ccc12
InChIInChI=1S/C12H15N5O3/c13-11-9-2-1-8(17(9)15-6-14-11)10(18)7-3-4-16(5-7)12(19)20/h1-2,6-7,10,18H,3-5H2,(H,19,20)(H2,13,14,15)
InChIKeySMJLTFKJZUPQPR-UHFFFAOYSA-N
XLogP0.34
TPSA116.98 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.28
LogP ≤ 50.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 3-[(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-hydroxymethyl]pyrrolidine-1-carboxylic acid with MolForge

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Related Compounds

1-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)ethanol
CID 90397339
4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-hydroxypiperidine-1-carboxylic acid
CID 71134193
1-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-chloroethanol
CID 143458596
3-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-hydroxypiperidine-1-carboxylic acid
CID 69304383
5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2,3,4,7-tetrahydroazepine-1-carboxylic acid
CID 123516938
4-[4-amino-5-(4-aminophenyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]piperidine-1-carboxylic acid
CID 130447831
4-(4-amino-6-cyanopyrrolo[2,1-f][1,2,4]triazin-7-yl)piperidine-1-carboxylic acid
CID 123334341
(3S)-3-[(R)-(5-fluoro-3-pyridinyl)-hydroxymethyl]pyrrolidine-1-carboxylic acid
CID 66752938
5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydro-2H-pyridine-1-carboxylic acid
CID 123225587
4-[(4,6-dichloropyrimidin-5-yl)-hydroxymethyl]piperidine-1-carboxylic acid
CID 174192089
[5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methyl ethyl carbonate;propane-1,1-diol
CID 169174248
7-iodopyrrolo[2,1-f][1,2,4]triazin-4-amine
CID 90176299

Frequently Asked Questions

What is the IUPAC name of 3-[(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-hydroxymethyl]pyrrolidine-1-carboxylic acid?
The IUPAC name of 3-[(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-hydroxymethyl]pyrrolidine-1-carboxylic acid (CID 123228089) is 3-[(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-hydroxymethyl]pyrrolidine-1-carboxylic acid.
What is the SMILES notation for 3-[(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-hydroxymethyl]pyrrolidine-1-carboxylic acid?
The canonical SMILES for 3-[(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-hydroxymethyl]pyrrolidine-1-carboxylic acid is Nc1ncnn2c(C(O)C3CCN(C(=O)O)C3)ccc12.
What is the InChIKey of 3-[(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-hydroxymethyl]pyrrolidine-1-carboxylic acid?
The InChIKey is SMJLTFKJZUPQPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N5O3/c13-11-9-2-1-8(17(9)15-6-14-11)10(18)7-3-4-16(5-7)12(19)20/h1-2,6-7,10,18H,3-5H2,(H,19,20)(H2,13,14,15).
What are the key properties of 3-[(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-hydroxymethyl]pyrrolidine-1-carboxylic acid?
3-[(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-hydroxymethyl]pyrrolidine-1-carboxylic acid has a molecular weight of 277.28 g/mol, XLogP of 0.34, 2 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)-hydroxymethyl]pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 123228089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).