1-[4-[(3-fluoro-4-pyridinyl)amino]-2-(6-methoxy-2-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-(2-piperidin-1-ylethylamino)ethanol

C26H31FN8O2 — CID 135262114

IUPAC1-[4-[(3-fluoro-4-pyridinyl)amino]-2-(6-methoxy-2-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-(2-piperidin-1-ylethylamino)ethanol
SMILESCOc1cccc(-c2nc(Nc3ccncc3F)c3c(C(O)CNCCN4CCCCC4)ccn3n2)n1
InChIInChI=1S/C26H31FN8O2/c1-37-23-7-5-6-21(30-23)25-32-26(31-20-8-10-28-16-19(20)27)24-18(9-14-35(24)33-25)22(36)17-29-11-15-34-12-3-2-4-13-34/h5-10,14,16,22,29,36H,2-4,11-13,15,17H2,1H3,(H,28,31,32,33)
InChIKeyCSPKRJXEGOEECI-UHFFFAOYSA-N
MW506.59 g/mol
LogP3.19
Rot. Bonds10

About 1-[4-[(3-fluoro-4-pyridinyl)amino]-2-(6-methoxy-2-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-(2-piperidin-1-ylethylamino)ethanol

1-[4-[(3-fluoro-4-pyridinyl)amino]-2-(6-methoxy-2-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-(2-piperidin-1-ylethylamino)ethanol (PubChem CID 135262114) has the molecular formula C26H31FN8O2 and a molecular weight of 506.59 g/mol. Its IUPAC name is 1-[4-[(3-fluoro-4-pyridinyl)amino]-2-(6-methoxy-2-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-(2-piperidin-1-ylethylamino)ethanol.

Molecular Properties

Compound Name1-[4-[(3-fluoro-4-pyridinyl)amino]-2-(6-methoxy-2-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-(2-piperidin-1-ylethylamino)ethanol
PubChem CID135262114
Molecular FormulaC26H31FN8O2
Molecular Weight506.59 g/mol
Exact Mass506.26
IUPAC Name1-[4-[(3-fluoro-4-pyridinyl)amino]-2-(6-methoxy-2-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-(2-piperidin-1-ylethylamino)ethanol
SMILESCOc1cccc(-c2nc(Nc3ccncc3F)c3c(C(O)CNCCN4CCCCC4)ccn3n2)n1
InChIInChI=1S/C26H31FN8O2/c1-37-23-7-5-6-21(30-23)25-32-26(31-20-8-10-28-16-19(20)27)24-18(9-14-35(24)33-25)22(36)17-29-11-15-34-12-3-2-4-13-34/h5-10,14,16,22,29,36H,2-4,11-13,15,17H2,1H3,(H,28,31,32,33)
InChIKeyCSPKRJXEGOEECI-UHFFFAOYSA-N
XLogP3.19
TPSA112.73 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.59
LogP ≤ 53.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 1-[4-[(3-fluoro-4-pyridinyl)amino]-2-(6-methoxy-2-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-(2-piperidin-1-ylethylamino)ethanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[(3-fluoro-4-pyridinyl)amino]-2-(6-methoxy-2-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-(2-piperidin-1-ylethylamino)ethanol?
The IUPAC name of 1-[4-[(3-fluoro-4-pyridinyl)amino]-2-(6-methoxy-2-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-(2-piperidin-1-ylethylamino)ethanol (CID 135262114) is 1-[4-[(3-fluoro-4-pyridinyl)amino]-2-(6-methoxy-2-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-(2-piperidin-1-ylethylamino)ethanol.
What is the SMILES notation for 1-[4-[(3-fluoro-4-pyridinyl)amino]-2-(6-methoxy-2-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-(2-piperidin-1-ylethylamino)ethanol?
The canonical SMILES for 1-[4-[(3-fluoro-4-pyridinyl)amino]-2-(6-methoxy-2-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-(2-piperidin-1-ylethylamino)ethanol is COc1cccc(-c2nc(Nc3ccncc3F)c3c(C(O)CNCCN4CCCCC4)ccn3n2)n1.
What is the InChIKey of 1-[4-[(3-fluoro-4-pyridinyl)amino]-2-(6-methoxy-2-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-(2-piperidin-1-ylethylamino)ethanol?
The InChIKey is CSPKRJXEGOEECI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31FN8O2/c1-37-23-7-5-6-21(30-23)25-32-26(31-20-8-10-28-16-19(20)27)24-18(9-14-35(24)33-25)22(36)17-29-11-15-34-12-3-2-4-13-34/h5-10,14,16,22,29,36H,2-4,11-13,15,17H2,1H3,(H,28,31,32,33).
What are the key properties of 1-[4-[(3-fluoro-4-pyridinyl)amino]-2-(6-methoxy-2-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-(2-piperidin-1-ylethylamino)ethanol?
1-[4-[(3-fluoro-4-pyridinyl)amino]-2-(6-methoxy-2-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-(2-piperidin-1-ylethylamino)ethanol has a molecular weight of 506.59 g/mol, XLogP of 3.19, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(3-fluoro-4-pyridinyl)amino]-2-(6-methoxy-2-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-(2-piperidin-1-ylethylamino)ethanol is sourced from PubChem (CID 135262114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).