N-(3-fluoro-4-pyridinyl)-2-(6-methoxy-2-pyridinyl)-6-[4-(4-methylpiperazin-1-yl)butyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine

C26H31FN8O — CID 126499816

IUPACN-(3-fluoro-4-pyridinyl)-2-(6-methoxy-2-pyridinyl)-6-[4-(4-methylpiperazin-1-yl)butyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine
SMILESCOc1cccc(-c2nc(Nc3ccncc3F)c3cc(CCCCN4CCN(C)CC4)cn3n2)n1
InChIInChI=1S/C26H31FN8O/c1-33-12-14-34(15-13-33)11-4-3-6-19-16-23-26(30-21-9-10-28-17-20(21)27)31-25(32-35(23)18-19)22-7-5-8-24(29-22)36-2/h5,7-10,16-18H,3-4,6,11-15H2,1-2H3,(H,28,30,31,32)
InChIKeyFNAZURMRPXJZOO-UHFFFAOYSA-N
MW490.59 g/mol
LogP3.65
Rot. Bonds9

About N-(3-fluoro-4-pyridinyl)-2-(6-methoxy-2-pyridinyl)-6-[4-(4-methylpiperazin-1-yl)butyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine

N-(3-fluoro-4-pyridinyl)-2-(6-methoxy-2-pyridinyl)-6-[4-(4-methylpiperazin-1-yl)butyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine (PubChem CID 126499816) has the molecular formula C26H31FN8O and a molecular weight of 490.59 g/mol. Its IUPAC name is N-(3-fluoro-4-pyridinyl)-2-(6-methoxy-2-pyridinyl)-6-[4-(4-methylpiperazin-1-yl)butyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine.

Molecular Properties

Compound NameN-(3-fluoro-4-pyridinyl)-2-(6-methoxy-2-pyridinyl)-6-[4-(4-methylpiperazin-1-yl)butyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine
PubChem CID126499816
Molecular FormulaC26H31FN8O
Molecular Weight490.59 g/mol
Exact Mass490.26
IUPAC NameN-(3-fluoro-4-pyridinyl)-2-(6-methoxy-2-pyridinyl)-6-[4-(4-methylpiperazin-1-yl)butyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine
SMILESCOc1cccc(-c2nc(Nc3ccncc3F)c3cc(CCCCN4CCN(C)CC4)cn3n2)n1
InChIInChI=1S/C26H31FN8O/c1-33-12-14-34(15-13-33)11-4-3-6-19-16-23-26(30-21-9-10-28-17-20(21)27)31-25(32-35(23)18-19)22-7-5-8-24(29-22)36-2/h5,7-10,16-18H,3-4,6,11-15H2,1-2H3,(H,28,30,31,32)
InChIKeyFNAZURMRPXJZOO-UHFFFAOYSA-N
XLogP3.65
TPSA83.71 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.59
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(3-fluoro-4-pyridinyl)-2-(6-methoxy-2-pyridinyl)-6-[4-(4-methylpiperazin-1-yl)butyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine?
The IUPAC name of N-(3-fluoro-4-pyridinyl)-2-(6-methoxy-2-pyridinyl)-6-[4-(4-methylpiperazin-1-yl)butyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine (CID 126499816) is N-(3-fluoro-4-pyridinyl)-2-(6-methoxy-2-pyridinyl)-6-[4-(4-methylpiperazin-1-yl)butyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine.
What is the SMILES notation for N-(3-fluoro-4-pyridinyl)-2-(6-methoxy-2-pyridinyl)-6-[4-(4-methylpiperazin-1-yl)butyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine?
The canonical SMILES for N-(3-fluoro-4-pyridinyl)-2-(6-methoxy-2-pyridinyl)-6-[4-(4-methylpiperazin-1-yl)butyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine is COc1cccc(-c2nc(Nc3ccncc3F)c3cc(CCCCN4CCN(C)CC4)cn3n2)n1.
What is the InChIKey of N-(3-fluoro-4-pyridinyl)-2-(6-methoxy-2-pyridinyl)-6-[4-(4-methylpiperazin-1-yl)butyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine?
The InChIKey is FNAZURMRPXJZOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31FN8O/c1-33-12-14-34(15-13-33)11-4-3-6-19-16-23-26(30-21-9-10-28-17-20(21)27)31-25(32-35(23)18-19)22-7-5-8-24(29-22)36-2/h5,7-10,16-18H,3-4,6,11-15H2,1-2H3,(H,28,30,31,32).
What are the key properties of N-(3-fluoro-4-pyridinyl)-2-(6-methoxy-2-pyridinyl)-6-[4-(4-methylpiperazin-1-yl)butyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine?
N-(3-fluoro-4-pyridinyl)-2-(6-methoxy-2-pyridinyl)-6-[4-(4-methylpiperazin-1-yl)butyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine has a molecular weight of 490.59 g/mol, XLogP of 3.65, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-fluoro-4-pyridinyl)-2-(6-methoxy-2-pyridinyl)-6-[4-(4-methylpiperazin-1-yl)butyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine is sourced from PubChem (CID 126499816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).