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

C19H24N6O2S — CID 178063942

IUPAC5-[(3R)-3-amino-3-methylpiperidin-1-yl]-7-(4-methylsulfonylphenyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine
SMILESC[C@@]1(N)CCCN(c2cc(-c3ccc(S(C)(=O)=O)cc3)n3ncnc(N)c23)C1
InChIInChI=1S/C19H24N6O2S/c1-19(21)8-3-9-24(11-19)16-10-15(25-17(16)18(20)22-12-23-25)13-4-6-14(7-5-13)28(2,26)27/h4-7,10,12H,3,8-9,11,21H2,1-2H3,(H2,20,22,23)/t19-/m1/s1
InChIKeyRXYYAPOAFMXWIR-LJQANCHMSA-N
MW400.51 g/mol
LogP1.70
Rot. Bonds3

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

5-[(3R)-3-amino-3-methylpiperidin-1-yl]-7-(4-methylsulfonylphenyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine (PubChem CID 178063942) has the molecular formula C19H24N6O2S and a molecular weight of 400.51 g/mol. Its IUPAC name is 5-[(3R)-3-amino-3-methylpiperidin-1-yl]-7-(4-methylsulfonylphenyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine.

Molecular Properties

Compound Name5-[(3R)-3-amino-3-methylpiperidin-1-yl]-7-(4-methylsulfonylphenyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine
PubChem CID178063942
Molecular FormulaC19H24N6O2S
Molecular Weight400.51 g/mol
Exact Mass400.17
IUPAC Name5-[(3R)-3-amino-3-methylpiperidin-1-yl]-7-(4-methylsulfonylphenyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine
SMILESC[C@@]1(N)CCCN(c2cc(-c3ccc(S(C)(=O)=O)cc3)n3ncnc(N)c23)C1
InChIInChI=1S/C19H24N6O2S/c1-19(21)8-3-9-24(11-19)16-10-15(25-17(16)18(20)22-12-23-25)13-4-6-14(7-5-13)28(2,26)27/h4-7,10,12H,3,8-9,11,21H2,1-2H3,(H2,20,22,23)/t19-/m1/s1
InChIKeyRXYYAPOAFMXWIR-LJQANCHMSA-N
XLogP1.70
TPSA119.61 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.51
LogP ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

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[8-(4-Methanesulfonyl-phenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-[3-(1-methyl-piperidin-4-yl)-phenyl]-amine
CID 57502388
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N-(4-methylsulfonylphenyl)-4-pyrazolo[1,5-b]pyridazin-3-ylpyrimidin-2-amine
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Frequently Asked Questions

What is the IUPAC name of 5-[(3R)-3-amino-3-methylpiperidin-1-yl]-7-(4-methylsulfonylphenyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine?
The IUPAC name of 5-[(3R)-3-amino-3-methylpiperidin-1-yl]-7-(4-methylsulfonylphenyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine (CID 178063942) is 5-[(3R)-3-amino-3-methylpiperidin-1-yl]-7-(4-methylsulfonylphenyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine.
What is the SMILES notation for 5-[(3R)-3-amino-3-methylpiperidin-1-yl]-7-(4-methylsulfonylphenyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine?
The canonical SMILES for 5-[(3R)-3-amino-3-methylpiperidin-1-yl]-7-(4-methylsulfonylphenyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine is C[C@@]1(N)CCCN(c2cc(-c3ccc(S(C)(=O)=O)cc3)n3ncnc(N)c23)C1.
What is the InChIKey of 5-[(3R)-3-amino-3-methylpiperidin-1-yl]-7-(4-methylsulfonylphenyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine?
The InChIKey is RXYYAPOAFMXWIR-LJQANCHMSA-N. The full InChI is InChI=1S/C19H24N6O2S/c1-19(21)8-3-9-24(11-19)16-10-15(25-17(16)18(20)22-12-23-25)13-4-6-14(7-5-13)28(2,26)27/h4-7,10,12H,3,8-9,11,21H2,1-2H3,(H2,20,22,23)/t19-/m1/s1.
What are the key properties of 5-[(3R)-3-amino-3-methylpiperidin-1-yl]-7-(4-methylsulfonylphenyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine?
5-[(3R)-3-amino-3-methylpiperidin-1-yl]-7-(4-methylsulfonylphenyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine has a molecular weight of 400.51 g/mol, XLogP of 1.70, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3R)-3-amino-3-methylpiperidin-1-yl]-7-(4-methylsulfonylphenyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine is sourced from PubChem (CID 178063942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).