1-[[2-(5-fluoro-2-pyridinyl)-4-[(3-fluoro-4-pyridinyl)amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]methylamino]-2-methylpropan-2-ol

C21H21F2N7O — CID 126484424

IUPAC1-[[2-(5-fluoro-2-pyridinyl)-4-[(3-fluoro-4-pyridinyl)amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]methylamino]-2-methylpropan-2-ol
SMILESCC(C)(O)CNCc1ccn2nc(-c3ccc(F)cn3)nc(Nc3ccncc3F)c12
InChIInChI=1S/C21H21F2N7O/c1-21(2,31)12-25-9-13-6-8-30-18(13)20(27-16-5-7-24-11-15(16)23)28-19(29-30)17-4-3-14(22)10-26-17/h3-8,10-11,25,31H,9,12H2,1-2H3,(H,24,27,28,29)
InChIKeyONXXIYFPSMQEJT-UHFFFAOYSA-N
MW425.44 g/mol
LogP3.07
Rot. Bonds7

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

1-[[2-(5-fluoro-2-pyridinyl)-4-[(3-fluoro-4-pyridinyl)amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]methylamino]-2-methylpropan-2-ol (PubChem CID 126484424) has the molecular formula C21H21F2N7O and a molecular weight of 425.44 g/mol. Its IUPAC name is 1-[[2-(5-fluoro-2-pyridinyl)-4-[(3-fluoro-4-pyridinyl)amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]methylamino]-2-methylpropan-2-ol.

Molecular Properties

Compound Name1-[[2-(5-fluoro-2-pyridinyl)-4-[(3-fluoro-4-pyridinyl)amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]methylamino]-2-methylpropan-2-ol
PubChem CID126484424
Molecular FormulaC21H21F2N7O
Molecular Weight425.44 g/mol
Exact Mass425.18
IUPAC Name1-[[2-(5-fluoro-2-pyridinyl)-4-[(3-fluoro-4-pyridinyl)amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]methylamino]-2-methylpropan-2-ol
SMILESCC(C)(O)CNCc1ccn2nc(-c3ccc(F)cn3)nc(Nc3ccncc3F)c12
InChIInChI=1S/C21H21F2N7O/c1-21(2,31)12-25-9-13-6-8-30-18(13)20(27-16-5-7-24-11-15(16)23)28-19(29-30)17-4-3-14(22)10-26-17/h3-8,10-11,25,31H,9,12H2,1-2H3,(H,24,27,28,29)
InChIKeyONXXIYFPSMQEJT-UHFFFAOYSA-N
XLogP3.07
TPSA100.26 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.44
LogP ≤ 53.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 1-[[2-(5-fluoro-2-pyridinyl)-4-[(3-fluoro-4-pyridinyl)amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]methylamino]-2-methylpropan-2-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[[2-(5-fluoro-2-pyridinyl)-4-[(3-fluoro-4-pyridinyl)amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]methylamino]-2-methylpropan-2-ol?
The IUPAC name of 1-[[2-(5-fluoro-2-pyridinyl)-4-[(3-fluoro-4-pyridinyl)amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]methylamino]-2-methylpropan-2-ol (CID 126484424) is 1-[[2-(5-fluoro-2-pyridinyl)-4-[(3-fluoro-4-pyridinyl)amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]methylamino]-2-methylpropan-2-ol.
What is the SMILES notation for 1-[[2-(5-fluoro-2-pyridinyl)-4-[(3-fluoro-4-pyridinyl)amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]methylamino]-2-methylpropan-2-ol?
The canonical SMILES for 1-[[2-(5-fluoro-2-pyridinyl)-4-[(3-fluoro-4-pyridinyl)amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]methylamino]-2-methylpropan-2-ol is CC(C)(O)CNCc1ccn2nc(-c3ccc(F)cn3)nc(Nc3ccncc3F)c12.
What is the InChIKey of 1-[[2-(5-fluoro-2-pyridinyl)-4-[(3-fluoro-4-pyridinyl)amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]methylamino]-2-methylpropan-2-ol?
The InChIKey is ONXXIYFPSMQEJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F2N7O/c1-21(2,31)12-25-9-13-6-8-30-18(13)20(27-16-5-7-24-11-15(16)23)28-19(29-30)17-4-3-14(22)10-26-17/h3-8,10-11,25,31H,9,12H2,1-2H3,(H,24,27,28,29).
What are the key properties of 1-[[2-(5-fluoro-2-pyridinyl)-4-[(3-fluoro-4-pyridinyl)amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]methylamino]-2-methylpropan-2-ol?
1-[[2-(5-fluoro-2-pyridinyl)-4-[(3-fluoro-4-pyridinyl)amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]methylamino]-2-methylpropan-2-ol has a molecular weight of 425.44 g/mol, XLogP of 3.07, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(5-fluoro-2-pyridinyl)-4-[(3-fluoro-4-pyridinyl)amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]methylamino]-2-methylpropan-2-ol is sourced from PubChem (CID 126484424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).