5-methyl-4-[(2-oxo-1H-pyridin-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazine-6-carboxamide;1-methylsulfinylpiperidine;thiomorpholine

C23H34N8O3S2 — CID 144864944

IUPAC5-methyl-4-[(2-oxo-1H-pyridin-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazine-6-carboxamide;1-methylsulfinylpiperidine;thiomorpholine
SMILESC1CSCCN1.CS(=O)N1CCCCC1.Cc1c(C(N)=O)cn2ncnc(Nc3ccc[nH]c3=O)c12
InChIInChI=1S/C13H12N6O2.C6H13NOS.C4H9NS/c1-7-8(11(14)20)5-19-10(7)12(16-6-17-19)18-9-3-2-4-15-13(9)21;1-9(8)7-5-3-2-4-6-7;1-3-6-4-2-5-1/h2-6H,1H3,(H2,14,20)(H,15,21)(H,16,17,18);2-6H2,1H3;5H,1-4H2
InChIKeyAVYJKDRNPUFILY-UHFFFAOYSA-N
MW534.71 g/mol
LogP1.66
Rot. Bonds4

About 5-methyl-4-[(2-oxo-1H-pyridin-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazine-6-carboxamide;1-methylsulfinylpiperidine;thiomorpholine

5-methyl-4-[(2-oxo-1H-pyridin-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazine-6-carboxamide;1-methylsulfinylpiperidine;thiomorpholine (PubChem CID 144864944) has the molecular formula C23H34N8O3S2 and a molecular weight of 534.71 g/mol. Its IUPAC name is 5-methyl-4-[(2-oxo-1H-pyridin-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazine-6-carboxamide;1-methylsulfinylpiperidine;thiomorpholine.

Molecular Properties

Compound Name5-methyl-4-[(2-oxo-1H-pyridin-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazine-6-carboxamide;1-methylsulfinylpiperidine;thiomorpholine
PubChem CID144864944
Molecular FormulaC23H34N8O3S2
Molecular Weight534.71 g/mol
Exact Mass534.22
IUPAC Name5-methyl-4-[(2-oxo-1H-pyridin-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazine-6-carboxamide;1-methylsulfinylpiperidine;thiomorpholine
SMILESC1CSCCN1.CS(=O)N1CCCCC1.Cc1c(C(N)=O)cn2ncnc(Nc3ccc[nH]c3=O)c12
InChIInChI=1S/C13H12N6O2.C6H13NOS.C4H9NS/c1-7-8(11(14)20)5-19-10(7)12(16-6-17-19)18-9-3-2-4-15-13(9)21;1-9(8)7-5-3-2-4-6-7;1-3-6-4-2-5-1/h2-6H,1H3,(H2,14,20)(H,15,21)(H,16,17,18);2-6H2,1H3;5H,1-4H2
InChIKeyAVYJKDRNPUFILY-UHFFFAOYSA-N
XLogP1.66
TPSA150.51 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.71
LogP ≤ 51.66
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-4-[(2-oxo-1H-pyridin-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazine-6-carboxamide;1-methylsulfinylpiperidine;thiomorpholine?
The IUPAC name of 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) is 5-methyl-4-[(2-oxo-1H-pyridin-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazine-6-carboxamide;1-methylsulfinylpiperidine;thiomorpholine.
What is the SMILES notation for 5-methyl-4-[(2-oxo-1H-pyridin-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazine-6-carboxamide;1-methylsulfinylpiperidine;thiomorpholine?
The canonical SMILES for 5-methyl-4-[(2-oxo-1H-pyridin-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazine-6-carboxamide;1-methylsulfinylpiperidine;thiomorpholine is C1CSCCN1.CS(=O)N1CCCCC1.Cc1c(C(N)=O)cn2ncnc(Nc3ccc[nH]c3=O)c12.
What is the InChIKey of 5-methyl-4-[(2-oxo-1H-pyridin-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazine-6-carboxamide;1-methylsulfinylpiperidine;thiomorpholine?
The InChIKey is AVYJKDRNPUFILY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N6O2.C6H13NOS.C4H9NS/c1-7-8(11(14)20)5-19-10(7)12(16-6-17-19)18-9-3-2-4-15-13(9)21;1-9(8)7-5-3-2-4-6-7;1-3-6-4-2-5-1/h2-6H,1H3,(H2,14,20)(H,15,21)(H,16,17,18);2-6H2,1H3;5H,1-4H2.
What are the key properties of 5-methyl-4-[(2-oxo-1H-pyridin-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazine-6-carboxamide;1-methylsulfinylpiperidine;thiomorpholine?
5-methyl-4-[(2-oxo-1H-pyridin-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazine-6-carboxamide;1-methylsulfinylpiperidine;thiomorpholine has a molecular weight of 534.71 g/mol, XLogP of 1.66, 4 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-4-[(2-oxo-1H-pyridin-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazine-6-carboxamide;1-methylsulfinylpiperidine;thiomorpholine is sourced from PubChem (CID 144864944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).