5-[(3R)-3-aminopyrrolidin-1-yl]-7-(4-methylsulfonylphenyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine

C17H20N6O2S — CID 178063844

IUPAC5-[(3R)-3-aminopyrrolidin-1-yl]-7-(4-methylsulfonylphenyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine
SMILESCS(=O)(=O)c1ccc(-c2cc(N3CC[C@@H](N)C3)c3c(N)ncnn23)cc1
InChIInChI=1S/C17H20N6O2S/c1-26(24,25)13-4-2-11(3-5-13)14-8-15(22-7-6-12(18)9-22)16-17(19)20-10-21-23(14)16/h2-5,8,10,12H,6-7,9,18H2,1H3,(H2,19,20,21)/t12-/m1/s1
InChIKeyQYLQHADRRBYMOK-GFCCVEGCSA-N
MW372.45 g/mol
LogP0.92
Rot. Bonds3

About 5-[(3R)-3-aminopyrrolidin-1-yl]-7-(4-methylsulfonylphenyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine

5-[(3R)-3-aminopyrrolidin-1-yl]-7-(4-methylsulfonylphenyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine (PubChem CID 178063844) has the molecular formula C17H20N6O2S and a molecular weight of 372.45 g/mol. Its IUPAC name is 5-[(3R)-3-aminopyrrolidin-1-yl]-7-(4-methylsulfonylphenyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine.

Molecular Properties

Compound Name5-[(3R)-3-aminopyrrolidin-1-yl]-7-(4-methylsulfonylphenyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine
PubChem CID178063844
Molecular FormulaC17H20N6O2S
Molecular Weight372.45 g/mol
Exact Mass372.14
IUPAC Name5-[(3R)-3-aminopyrrolidin-1-yl]-7-(4-methylsulfonylphenyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine
SMILESCS(=O)(=O)c1ccc(-c2cc(N3CC[C@@H](N)C3)c3c(N)ncnn23)cc1
InChIInChI=1S/C17H20N6O2S/c1-26(24,25)13-4-2-11(3-5-13)14-8-15(22-7-6-12(18)9-22)16-17(19)20-10-21-23(14)16/h2-5,8,10,12H,6-7,9,18H2,1H3,(H2,19,20,21)/t12-/m1/s1
InChIKeyQYLQHADRRBYMOK-GFCCVEGCSA-N
XLogP0.92
TPSA119.61 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.45
LogP ≤ 50.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

5-[(3R)-3-amino-3-methylpiperidin-1-yl]-7-(4-methylsulfonylphenyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine
CID 178063942
N-[(3R)-1-[4-amino-7-(4-methylsulfonylphenyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]piperidin-3-yl]-2-methoxy-N-methylpyridine-4-carboxamide
CID 178063916
7-[3-[(6S)-4-acetyl-3,3,6-trimethyl-2-oxopiperazin-1-yl]-4-methylsulfonylphenyl]-4-aminopyrrolo[2,1-f][1,2,4]triazine-5-carbonitrile
CID 130363259
N-[(3R)-1-[4-amino-7-(2-fluoro-4-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]piperidin-3-yl]-3-(hydroxymethyl)-5-methylthiophene-2-carboxamide
CID 178063792
N-[(3R)-1-[4-amino-7-[4-[(5-chloro-2-fluorophenyl)sulfonylamino]phenyl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]piperidin-3-yl]-5-chlorothiophene-2-carboxamide
CID 178063945
N-[(3R)-1-[4-amino-6-chloro-7-(4-methylsulfonylphenyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]piperidin-3-yl]pyridine-4-carboxamide
CID 178063839
(3S)-1-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]pyrrolidin-3-amine
CID 91041908
(6S)-4-acetyl-1-[5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-methylsulfonylphenyl]-3,3,6-trimethylpiperazin-2-one
CID 130363109
N-[(3R)-1-[4-amino-7-(1-methylsulfonyl-2,5-dihydropyrrol-3-yl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]piperidin-3-yl]-1,2-thiazole-5-carboxamide
CID 178063820
2-(3-aminopyrrolidin-1-yl)-5-methylsulfonylpyrimidin-4-amine
CID 82380471
4-[5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-methylsulfonylphenyl]-2,2,5-trimethylmorpholin-3-one
CID 130363303
N-[(3R)-1-[4-amino-7-[2-(difluoromethyl)-4-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]piperidin-3-yl]-5-(difluoromethyl)-3-morpholin-4-ylthiophene-2-carboxamide
CID 178063928

Frequently Asked Questions

What is the IUPAC name of 5-[(3R)-3-aminopyrrolidin-1-yl]-7-(4-methylsulfonylphenyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine?
The IUPAC name of 5-[(3R)-3-aminopyrrolidin-1-yl]-7-(4-methylsulfonylphenyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine (CID 178063844) is 5-[(3R)-3-aminopyrrolidin-1-yl]-7-(4-methylsulfonylphenyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine.
What is the SMILES notation for 5-[(3R)-3-aminopyrrolidin-1-yl]-7-(4-methylsulfonylphenyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine?
The canonical SMILES for 5-[(3R)-3-aminopyrrolidin-1-yl]-7-(4-methylsulfonylphenyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine is CS(=O)(=O)c1ccc(-c2cc(N3CC[C@@H](N)C3)c3c(N)ncnn23)cc1.
What is the InChIKey of 5-[(3R)-3-aminopyrrolidin-1-yl]-7-(4-methylsulfonylphenyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine?
The InChIKey is QYLQHADRRBYMOK-GFCCVEGCSA-N. The full InChI is InChI=1S/C17H20N6O2S/c1-26(24,25)13-4-2-11(3-5-13)14-8-15(22-7-6-12(18)9-22)16-17(19)20-10-21-23(14)16/h2-5,8,10,12H,6-7,9,18H2,1H3,(H2,19,20,21)/t12-/m1/s1.
What are the key properties of 5-[(3R)-3-aminopyrrolidin-1-yl]-7-(4-methylsulfonylphenyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine?
5-[(3R)-3-aminopyrrolidin-1-yl]-7-(4-methylsulfonylphenyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine has a molecular weight of 372.45 g/mol, XLogP of 0.92, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3R)-3-aminopyrrolidin-1-yl]-7-(4-methylsulfonylphenyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine is sourced from PubChem (CID 178063844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).