4-[[4-[(3-fluoro-4-pyridinyl)amino]-2-pyridin-2-ylpyrrolo[2,1-f][1,2,4]triazin-5-yl]methylamino]butan-2-ol

C21H22FN7O — CID 126484423

IUPAC4-[[4-[(3-fluoro-4-pyridinyl)amino]-2-pyridin-2-ylpyrrolo[2,1-f][1,2,4]triazin-5-yl]methylamino]butan-2-ol
SMILESCC(O)CCNCc1ccn2nc(-c3ccccn3)nc(Nc3ccncc3F)c12
InChIInChI=1S/C21H22FN7O/c1-14(30)5-9-23-12-15-7-11-29-19(15)21(26-17-6-10-24-13-16(17)22)27-20(28-29)18-4-2-3-8-25-18/h2-4,6-8,10-11,13-14,23,30H,5,9,12H2,1H3,(H,24,26,27,28)
InChIKeyHJTMXUSRFLGCTK-UHFFFAOYSA-N
MW407.45 g/mol
LogP2.93
Rot. Bonds8

About 4-[[4-[(3-fluoro-4-pyridinyl)amino]-2-pyridin-2-ylpyrrolo[2,1-f][1,2,4]triazin-5-yl]methylamino]butan-2-ol

4-[[4-[(3-fluoro-4-pyridinyl)amino]-2-pyridin-2-ylpyrrolo[2,1-f][1,2,4]triazin-5-yl]methylamino]butan-2-ol (PubChem CID 126484423) has the molecular formula C21H22FN7O and a molecular weight of 407.45 g/mol. Its IUPAC name is 4-[[4-[(3-fluoro-4-pyridinyl)amino]-2-pyridin-2-ylpyrrolo[2,1-f][1,2,4]triazin-5-yl]methylamino]butan-2-ol.

Molecular Properties

Compound Name4-[[4-[(3-fluoro-4-pyridinyl)amino]-2-pyridin-2-ylpyrrolo[2,1-f][1,2,4]triazin-5-yl]methylamino]butan-2-ol
PubChem CID126484423
Molecular FormulaC21H22FN7O
Molecular Weight407.45 g/mol
Exact Mass407.19
IUPAC Name4-[[4-[(3-fluoro-4-pyridinyl)amino]-2-pyridin-2-ylpyrrolo[2,1-f][1,2,4]triazin-5-yl]methylamino]butan-2-ol
SMILESCC(O)CCNCc1ccn2nc(-c3ccccn3)nc(Nc3ccncc3F)c12
InChIInChI=1S/C21H22FN7O/c1-14(30)5-9-23-12-15-7-11-29-19(15)21(26-17-6-10-24-13-16(17)22)27-20(28-29)18-4-2-3-8-25-18/h2-4,6-8,10-11,13-14,23,30H,5,9,12H2,1H3,(H,24,26,27,28)
InChIKeyHJTMXUSRFLGCTK-UHFFFAOYSA-N
XLogP2.93
TPSA100.26 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.45
LogP ≤ 52.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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 4-[[4-[(3-fluoro-4-pyridinyl)amino]-2-pyridin-2-ylpyrrolo[2,1-f][1,2,4]triazin-5-yl]methylamino]butan-2-ol?
The IUPAC name of 4-[[4-[(3-fluoro-4-pyridinyl)amino]-2-pyridin-2-ylpyrrolo[2,1-f][1,2,4]triazin-5-yl]methylamino]butan-2-ol (CID 126484423) is 4-[[4-[(3-fluoro-4-pyridinyl)amino]-2-pyridin-2-ylpyrrolo[2,1-f][1,2,4]triazin-5-yl]methylamino]butan-2-ol.
What is the SMILES notation for 4-[[4-[(3-fluoro-4-pyridinyl)amino]-2-pyridin-2-ylpyrrolo[2,1-f][1,2,4]triazin-5-yl]methylamino]butan-2-ol?
The canonical SMILES for 4-[[4-[(3-fluoro-4-pyridinyl)amino]-2-pyridin-2-ylpyrrolo[2,1-f][1,2,4]triazin-5-yl]methylamino]butan-2-ol is CC(O)CCNCc1ccn2nc(-c3ccccn3)nc(Nc3ccncc3F)c12.
What is the InChIKey of 4-[[4-[(3-fluoro-4-pyridinyl)amino]-2-pyridin-2-ylpyrrolo[2,1-f][1,2,4]triazin-5-yl]methylamino]butan-2-ol?
The InChIKey is HJTMXUSRFLGCTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN7O/c1-14(30)5-9-23-12-15-7-11-29-19(15)21(26-17-6-10-24-13-16(17)22)27-20(28-29)18-4-2-3-8-25-18/h2-4,6-8,10-11,13-14,23,30H,5,9,12H2,1H3,(H,24,26,27,28).
What are the key properties of 4-[[4-[(3-fluoro-4-pyridinyl)amino]-2-pyridin-2-ylpyrrolo[2,1-f][1,2,4]triazin-5-yl]methylamino]butan-2-ol?
4-[[4-[(3-fluoro-4-pyridinyl)amino]-2-pyridin-2-ylpyrrolo[2,1-f][1,2,4]triazin-5-yl]methylamino]butan-2-ol has a molecular weight of 407.45 g/mol, XLogP of 2.93, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[(3-fluoro-4-pyridinyl)amino]-2-pyridin-2-ylpyrrolo[2,1-f][1,2,4]triazin-5-yl]methylamino]butan-2-ol is sourced from PubChem (CID 126484423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).