6-[[3-(1,1-dioxo-1,4-thiazinan-4-yl)propylamino]methyl]-N-(3-fluoro-4-pyridinyl)-2-(6-methoxy-2-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine

C25H29FN8O3S — CID 135271417

IUPAC6-[[3-(1,1-dioxo-1,4-thiazinan-4-yl)propylamino]methyl]-N-(3-fluoro-4-pyridinyl)-2-(6-methoxy-2-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine
SMILESCOc1cccc(-c2nc(Nc3ccncc3F)c3cc(CNCCCN4CCS(=O)(=O)CC4)cn3n2)n1
InChIInChI=1S/C25H29FN8O3S/c1-37-23-5-2-4-21(29-23)24-31-25(30-20-6-8-28-16-19(20)26)22-14-18(17-34(22)32-24)15-27-7-3-9-33-10-12-38(35,36)13-11-33/h2,4-6,8,14,16-17,27H,3,7,9-13,15H2,1H3,(H,28,30,31,32)
InChIKeyNABHONMKXUZTJE-UHFFFAOYSA-N
MW540.63 g/mol
LogP2.29
Rot. Bonds10

About 6-[[3-(1,1-dioxo-1,4-thiazinan-4-yl)propylamino]methyl]-N-(3-fluoro-4-pyridinyl)-2-(6-methoxy-2-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine

6-[[3-(1,1-dioxo-1,4-thiazinan-4-yl)propylamino]methyl]-N-(3-fluoro-4-pyridinyl)-2-(6-methoxy-2-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine (PubChem CID 135271417) has the molecular formula C25H29FN8O3S and a molecular weight of 540.63 g/mol. Its IUPAC name is 6-[[3-(1,1-dioxo-1,4-thiazinan-4-yl)propylamino]methyl]-N-(3-fluoro-4-pyridinyl)-2-(6-methoxy-2-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine.

Molecular Properties

Compound Name6-[[3-(1,1-dioxo-1,4-thiazinan-4-yl)propylamino]methyl]-N-(3-fluoro-4-pyridinyl)-2-(6-methoxy-2-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine
PubChem CID135271417
Molecular FormulaC25H29FN8O3S
Molecular Weight540.63 g/mol
Exact Mass540.21
IUPAC Name6-[[3-(1,1-dioxo-1,4-thiazinan-4-yl)propylamino]methyl]-N-(3-fluoro-4-pyridinyl)-2-(6-methoxy-2-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine
SMILESCOc1cccc(-c2nc(Nc3ccncc3F)c3cc(CNCCCN4CCS(=O)(=O)CC4)cn3n2)n1
InChIInChI=1S/C25H29FN8O3S/c1-37-23-5-2-4-21(29-23)24-31-25(30-20-6-8-28-16-19(20)26)22-14-18(17-34(22)32-24)15-27-7-3-9-33-10-12-38(35,36)13-11-33/h2,4-6,8,14,16-17,27H,3,7,9-13,15H2,1H3,(H,28,30,31,32)
InChIKeyNABHONMKXUZTJE-UHFFFAOYSA-N
XLogP2.29
TPSA126.64 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.63
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 6-[[3-(1,1-dioxo-1,4-thiazinan-4-yl)propylamino]methyl]-N-(3-fluoro-4-pyridinyl)-2-(6-methoxy-2-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[[3-(1,1-dioxo-1,4-thiazinan-4-yl)propylamino]methyl]-N-(3-fluoro-4-pyridinyl)-2-(6-methoxy-2-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine?
The IUPAC name of 6-[[3-(1,1-dioxo-1,4-thiazinan-4-yl)propylamino]methyl]-N-(3-fluoro-4-pyridinyl)-2-(6-methoxy-2-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine (CID 135271417) is 6-[[3-(1,1-dioxo-1,4-thiazinan-4-yl)propylamino]methyl]-N-(3-fluoro-4-pyridinyl)-2-(6-methoxy-2-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine.
What is the SMILES notation for 6-[[3-(1,1-dioxo-1,4-thiazinan-4-yl)propylamino]methyl]-N-(3-fluoro-4-pyridinyl)-2-(6-methoxy-2-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine?
The canonical SMILES for 6-[[3-(1,1-dioxo-1,4-thiazinan-4-yl)propylamino]methyl]-N-(3-fluoro-4-pyridinyl)-2-(6-methoxy-2-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine is COc1cccc(-c2nc(Nc3ccncc3F)c3cc(CNCCCN4CCS(=O)(=O)CC4)cn3n2)n1.
What is the InChIKey of 6-[[3-(1,1-dioxo-1,4-thiazinan-4-yl)propylamino]methyl]-N-(3-fluoro-4-pyridinyl)-2-(6-methoxy-2-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine?
The InChIKey is NABHONMKXUZTJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29FN8O3S/c1-37-23-5-2-4-21(29-23)24-31-25(30-20-6-8-28-16-19(20)26)22-14-18(17-34(22)32-24)15-27-7-3-9-33-10-12-38(35,36)13-11-33/h2,4-6,8,14,16-17,27H,3,7,9-13,15H2,1H3,(H,28,30,31,32).
What are the key properties of 6-[[3-(1,1-dioxo-1,4-thiazinan-4-yl)propylamino]methyl]-N-(3-fluoro-4-pyridinyl)-2-(6-methoxy-2-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine?
6-[[3-(1,1-dioxo-1,4-thiazinan-4-yl)propylamino]methyl]-N-(3-fluoro-4-pyridinyl)-2-(6-methoxy-2-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine has a molecular weight of 540.63 g/mol, XLogP of 2.29, 10 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[3-(1,1-dioxo-1,4-thiazinan-4-yl)propylamino]methyl]-N-(3-fluoro-4-pyridinyl)-2-(6-methoxy-2-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine is sourced from PubChem (CID 135271417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).