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

C22H24FN7O — CID 126484369

IUPAC(2S)-2-[[4-[(3-fluoro-4-pyridinyl)amino]-2-pyridin-2-ylpyrrolo[2,1-f][1,2,4]triazin-5-yl]methylamino]pentan-1-ol
SMILESCCC[C@@H](CO)NCc1ccn2nc(-c3ccccn3)nc(Nc3ccncc3F)c12
InChIInChI=1S/C22H24FN7O/c1-2-5-16(14-31)26-12-15-8-11-30-20(15)22(27-18-7-10-24-13-17(18)23)28-21(29-30)19-6-3-4-9-25-19/h3-4,6-11,13,16,26,31H,2,5,12,14H2,1H3,(H,24,27,28,29)/t16-/m0/s1
InChIKeyUSBMOTXWBABNGC-INIZCTEOSA-N
MW421.48 g/mol
LogP3.32
Rot. Bonds9

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

(2S)-2-[[4-[(3-fluoro-4-pyridinyl)amino]-2-pyridin-2-ylpyrrolo[2,1-f][1,2,4]triazin-5-yl]methylamino]pentan-1-ol (PubChem CID 126484369) has the molecular formula C22H24FN7O and a molecular weight of 421.48 g/mol. Its IUPAC name is (2S)-2-[[4-[(3-fluoro-4-pyridinyl)amino]-2-pyridin-2-ylpyrrolo[2,1-f][1,2,4]triazin-5-yl]methylamino]pentan-1-ol.

Molecular Properties

Compound Name(2S)-2-[[4-[(3-fluoro-4-pyridinyl)amino]-2-pyridin-2-ylpyrrolo[2,1-f][1,2,4]triazin-5-yl]methylamino]pentan-1-ol
PubChem CID126484369
Molecular FormulaC22H24FN7O
Molecular Weight421.48 g/mol
Exact Mass421.20
IUPAC Name(2S)-2-[[4-[(3-fluoro-4-pyridinyl)amino]-2-pyridin-2-ylpyrrolo[2,1-f][1,2,4]triazin-5-yl]methylamino]pentan-1-ol
SMILESCCC[C@@H](CO)NCc1ccn2nc(-c3ccccn3)nc(Nc3ccncc3F)c12
InChIInChI=1S/C22H24FN7O/c1-2-5-16(14-31)26-12-15-8-11-30-20(15)22(27-18-7-10-24-13-17(18)23)28-21(29-30)19-6-3-4-9-25-19/h3-4,6-11,13,16,26,31H,2,5,12,14H2,1H3,(H,24,27,28,29)/t16-/m0/s1
InChIKeyUSBMOTXWBABNGC-INIZCTEOSA-N
XLogP3.32
TPSA100.26 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.48
LogP ≤ 53.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze (2S)-2-[[4-[(3-fluoro-4-pyridinyl)amino]-2-pyridin-2-ylpyrrolo[2,1-f][1,2,4]triazin-5-yl]methylamino]pentan-1-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-[(3-fluoro-4-pyridinyl)amino]-2-pyridin-2-ylpyrrolo[2,1-f][1,2,4]triazin-5-yl]methylamino]pentan-1-ol?
The IUPAC name of (2S)-2-[[4-[(3-fluoro-4-pyridinyl)amino]-2-pyridin-2-ylpyrrolo[2,1-f][1,2,4]triazin-5-yl]methylamino]pentan-1-ol (CID 126484369) is (2S)-2-[[4-[(3-fluoro-4-pyridinyl)amino]-2-pyridin-2-ylpyrrolo[2,1-f][1,2,4]triazin-5-yl]methylamino]pentan-1-ol.
What is the SMILES notation for (2S)-2-[[4-[(3-fluoro-4-pyridinyl)amino]-2-pyridin-2-ylpyrrolo[2,1-f][1,2,4]triazin-5-yl]methylamino]pentan-1-ol?
The canonical SMILES for (2S)-2-[[4-[(3-fluoro-4-pyridinyl)amino]-2-pyridin-2-ylpyrrolo[2,1-f][1,2,4]triazin-5-yl]methylamino]pentan-1-ol is CCC[C@@H](CO)NCc1ccn2nc(-c3ccccn3)nc(Nc3ccncc3F)c12.
What is the InChIKey of (2S)-2-[[4-[(3-fluoro-4-pyridinyl)amino]-2-pyridin-2-ylpyrrolo[2,1-f][1,2,4]triazin-5-yl]methylamino]pentan-1-ol?
The InChIKey is USBMOTXWBABNGC-INIZCTEOSA-N. The full InChI is InChI=1S/C22H24FN7O/c1-2-5-16(14-31)26-12-15-8-11-30-20(15)22(27-18-7-10-24-13-17(18)23)28-21(29-30)19-6-3-4-9-25-19/h3-4,6-11,13,16,26,31H,2,5,12,14H2,1H3,(H,24,27,28,29)/t16-/m0/s1.
What are the key properties of (2S)-2-[[4-[(3-fluoro-4-pyridinyl)amino]-2-pyridin-2-ylpyrrolo[2,1-f][1,2,4]triazin-5-yl]methylamino]pentan-1-ol?
(2S)-2-[[4-[(3-fluoro-4-pyridinyl)amino]-2-pyridin-2-ylpyrrolo[2,1-f][1,2,4]triazin-5-yl]methylamino]pentan-1-ol has a molecular weight of 421.48 g/mol, XLogP of 3.32, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[4-[(3-fluoro-4-pyridinyl)amino]-2-pyridin-2-ylpyrrolo[2,1-f][1,2,4]triazin-5-yl]methylamino]pentan-1-ol is sourced from PubChem (CID 126484369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).