5-methyl-4-[4-methyl-2-(1-methylsulfinylpiperidin-3-yl)oxyanilino]pyrrolo[2,1-f][1,2,4]triazine-6-carboxamide

C21H26N6O3S — CID 144864871

IUPAC5-methyl-4-[4-methyl-2-(1-methylsulfinylpiperidin-3-yl)oxyanilino]pyrrolo[2,1-f][1,2,4]triazine-6-carboxamide
SMILESCc1ccc(Nc2ncnn3cc(C(N)=O)c(C)c23)c(OC2CCCN(S(C)=O)C2)c1
InChIInChI=1S/C21H26N6O3S/c1-13-6-7-17(18(9-13)30-15-5-4-8-26(10-15)31(3)29)25-21-19-14(2)16(20(22)28)11-27(19)24-12-23-21/h6-7,9,11-12,15H,4-5,8,10H2,1-3H3,(H2,22,28)(H,23,24,25)
InChIKeyLTSBTERDFHXGBT-UHFFFAOYSA-N
MW442.55 g/mol
LogP2.33
Rot. Bonds6

About 5-methyl-4-[4-methyl-2-(1-methylsulfinylpiperidin-3-yl)oxyanilino]pyrrolo[2,1-f][1,2,4]triazine-6-carboxamide

5-methyl-4-[4-methyl-2-(1-methylsulfinylpiperidin-3-yl)oxyanilino]pyrrolo[2,1-f][1,2,4]triazine-6-carboxamide (PubChem CID 144864871) has the molecular formula C21H26N6O3S and a molecular weight of 442.55 g/mol. Its IUPAC name is 5-methyl-4-[4-methyl-2-(1-methylsulfinylpiperidin-3-yl)oxyanilino]pyrrolo[2,1-f][1,2,4]triazine-6-carboxamide.

Molecular Properties

Compound Name5-methyl-4-[4-methyl-2-(1-methylsulfinylpiperidin-3-yl)oxyanilino]pyrrolo[2,1-f][1,2,4]triazine-6-carboxamide
PubChem CID144864871
Molecular FormulaC21H26N6O3S
Molecular Weight442.55 g/mol
Exact Mass442.18
IUPAC Name5-methyl-4-[4-methyl-2-(1-methylsulfinylpiperidin-3-yl)oxyanilino]pyrrolo[2,1-f][1,2,4]triazine-6-carboxamide
SMILESCc1ccc(Nc2ncnn3cc(C(N)=O)c(C)c23)c(OC2CCCN(S(C)=O)C2)c1
InChIInChI=1S/C21H26N6O3S/c1-13-6-7-17(18(9-13)30-15-5-4-8-26(10-15)31(3)29)25-21-19-14(2)16(20(22)28)11-27(19)24-12-23-21/h6-7,9,11-12,15H,4-5,8,10H2,1-3H3,(H2,22,28)(H,23,24,25)
InChIKeyLTSBTERDFHXGBT-UHFFFAOYSA-N
XLogP2.33
TPSA114.85 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.55
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-[dimethyl(oxo)-λ6-sulfanylidene]-4-[4-fluoro-2-[(3R)-1-methylsulfonylpiperidin-3-yl]oxyanilino]-5-methylpyrrolo[2,1-f][1,2,4]triazine-6-carboxamide
CID 118189898
5-methyl-4-[(2-oxo-1H-pyridin-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazine-6-carboxamide;1-methylsulfinylpiperidine;thiomorpholine
CID 144864944
4-[2-[[(3aR,6aR)-3-methoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-4-fluoroanilino]-5-methylpyrrolo[2,1-f][1,2,4]triazine-6-carboxamide;1,4-oxathiane
CID 144864891
4-(4-fluoro-2-hydroxyanilino)-5-methylpyrrolo[2,1-f][1,2,4]triazine-6-carboxamide;methylsulfanylbenzene;1-methylsulfanylpiperidine
CID 144864949
5-chloro-4-[4-fluoro-2-(oxolan-3-yloxy)anilino]pyrrolo[2,1-f][1,2,4]triazine-6-carboxylic acid
CID 123172589
N-(2-methoxyethylidene-methyl-oxo-λ6-sulfanyl)-5-methyl-4-[[2-(1-methylsulfonylpiperidin-3-yl)oxy-3-pyridinyl]amino]pyrrolo[2,1-f][1,2,4]triazine-6-carboxamide
CID 123670639
N-(2-methoxyethyl-methyl-oxo-λ6-sulfanylidene)-5-methyl-4-[[2-(1-methylsulfonylpiperidin-3-yl)oxy-3-pyridinyl]amino]pyrrolo[2,1-f][1,2,4]triazine-6-carboxamide
CID 144864869
4-[2-[[(3R,3aR,6R,6aR)-3-methoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-4-fluoroanilino]-5-methyl-N-(1-oxothiolan-1-ylidene)pyrrolo[2,1-f][1,2,4]triazine-6-carboxamide
CID 118189851
methyl 4-[5-(methoxycarbamoyl)-2-methylanilino]-5-methylpyrrolo[2,1-f][1,2,4]triazine-6-carboxylate
CID 24755186
4-[2-(2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yloxy)-4-fluoroanilino]-N-(ethylidene-methyl-oxo-λ6-sulfanyl)-5-methylpyrrolo[2,1-f][1,2,4]triazine-6-carboxamide
CID 123362473
4-[4-fluoro-2-[(1R)-1-(3-methyl-1,2-oxazol-5-yl)ethoxy]anilino]-5-methylpyrrolo[2,1-f][1,2,4]triazine-6-carboxylic acid
CID 118189882
4-[5-(cyclopropylcarbamoyl)-2-methylanilino]-N-(2-methoxyethyl)-5-methylpyrrolo[2,1-f][1,2,4]triazine-6-carboxamide
CID 10002351

Frequently Asked Questions

What is the IUPAC name of 5-methyl-4-[4-methyl-2-(1-methylsulfinylpiperidin-3-yl)oxyanilino]pyrrolo[2,1-f][1,2,4]triazine-6-carboxamide?
The IUPAC name of 5-methyl-4-[4-methyl-2-(1-methylsulfinylpiperidin-3-yl)oxyanilino]pyrrolo[2,1-f][1,2,4]triazine-6-carboxamide (CID 144864871) is 5-methyl-4-[4-methyl-2-(1-methylsulfinylpiperidin-3-yl)oxyanilino]pyrrolo[2,1-f][1,2,4]triazine-6-carboxamide.
What is the SMILES notation for 5-methyl-4-[4-methyl-2-(1-methylsulfinylpiperidin-3-yl)oxyanilino]pyrrolo[2,1-f][1,2,4]triazine-6-carboxamide?
The canonical SMILES for 5-methyl-4-[4-methyl-2-(1-methylsulfinylpiperidin-3-yl)oxyanilino]pyrrolo[2,1-f][1,2,4]triazine-6-carboxamide is Cc1ccc(Nc2ncnn3cc(C(N)=O)c(C)c23)c(OC2CCCN(S(C)=O)C2)c1.
What is the InChIKey of 5-methyl-4-[4-methyl-2-(1-methylsulfinylpiperidin-3-yl)oxyanilino]pyrrolo[2,1-f][1,2,4]triazine-6-carboxamide?
The InChIKey is LTSBTERDFHXGBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N6O3S/c1-13-6-7-17(18(9-13)30-15-5-4-8-26(10-15)31(3)29)25-21-19-14(2)16(20(22)28)11-27(19)24-12-23-21/h6-7,9,11-12,15H,4-5,8,10H2,1-3H3,(H2,22,28)(H,23,24,25).
What are the key properties of 5-methyl-4-[4-methyl-2-(1-methylsulfinylpiperidin-3-yl)oxyanilino]pyrrolo[2,1-f][1,2,4]triazine-6-carboxamide?
5-methyl-4-[4-methyl-2-(1-methylsulfinylpiperidin-3-yl)oxyanilino]pyrrolo[2,1-f][1,2,4]triazine-6-carboxamide has a molecular weight of 442.55 g/mol, XLogP of 2.33, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-4-[4-methyl-2-(1-methylsulfinylpiperidin-3-yl)oxyanilino]pyrrolo[2,1-f][1,2,4]triazine-6-carboxamide is sourced from PubChem (CID 144864871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).