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

C24H27FN8O2 — CID 135262346

IUPAC1-[4-[(3-fluoro-4-pyridinyl)amino]-2-(6-methoxy-2-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-(4-methylpiperazin-1-yl)ethanol
SMILESCOc1cccc(-c2nc(Nc3ccncc3F)c3c(C(O)CN4CCN(C)CC4)ccn3n2)n1
InChIInChI=1S/C24H27FN8O2/c1-31-10-12-32(13-11-31)15-20(34)16-7-9-33-22(16)24(28-18-6-8-26-14-17(18)25)29-23(30-33)19-4-3-5-21(27-19)35-2/h3-9,14,20,34H,10-13,15H2,1-2H3,(H,26,28,29,30)
InChIKeyXKYRSBAEVLRIKJ-UHFFFAOYSA-N
MW478.53 g/mol
LogP2.36
Rot. Bonds7

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

1-[4-[(3-fluoro-4-pyridinyl)amino]-2-(6-methoxy-2-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-(4-methylpiperazin-1-yl)ethanol (PubChem CID 135262346) has the molecular formula C24H27FN8O2 and a molecular weight of 478.53 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-(4-methylpiperazin-1-yl)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-(4-methylpiperazin-1-yl)ethanol
PubChem CID135262346
Molecular FormulaC24H27FN8O2
Molecular Weight478.53 g/mol
Exact Mass478.22
IUPAC Name1-[4-[(3-fluoro-4-pyridinyl)amino]-2-(6-methoxy-2-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-(4-methylpiperazin-1-yl)ethanol
SMILESCOc1cccc(-c2nc(Nc3ccncc3F)c3c(C(O)CN4CCN(C)CC4)ccn3n2)n1
InChIInChI=1S/C24H27FN8O2/c1-31-10-12-32(13-11-31)15-20(34)16-7-9-33-22(16)24(28-18-6-8-26-14-17(18)25)29-23(30-33)19-4-3-5-21(27-19)35-2/h3-9,14,20,34H,10-13,15H2,1-2H3,(H,26,28,29,30)
InChIKeyXKYRSBAEVLRIKJ-UHFFFAOYSA-N
XLogP2.36
TPSA103.94 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.53
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 1-[4-[(3-fluoro-4-pyridinyl)amino]-2-(6-methoxy-2-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-(4-methylpiperazin-1-yl)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-(4-methylpiperazin-1-yl)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-(4-methylpiperazin-1-yl)ethanol (CID 135262346) is 1-[4-[(3-fluoro-4-pyridinyl)amino]-2-(6-methoxy-2-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-(4-methylpiperazin-1-yl)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-(4-methylpiperazin-1-yl)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-(4-methylpiperazin-1-yl)ethanol is COc1cccc(-c2nc(Nc3ccncc3F)c3c(C(O)CN4CCN(C)CC4)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-(4-methylpiperazin-1-yl)ethanol?
The InChIKey is XKYRSBAEVLRIKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27FN8O2/c1-31-10-12-32(13-11-31)15-20(34)16-7-9-33-22(16)24(28-18-6-8-26-14-17(18)25)29-23(30-33)19-4-3-5-21(27-19)35-2/h3-9,14,20,34H,10-13,15H2,1-2H3,(H,26,28,29,30).
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-(4-methylpiperazin-1-yl)ethanol?
1-[4-[(3-fluoro-4-pyridinyl)amino]-2-(6-methoxy-2-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-(4-methylpiperazin-1-yl)ethanol has a molecular weight of 478.53 g/mol, XLogP of 2.36, 7 rotatable bonds, 2 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-(4-methylpiperazin-1-yl)ethanol is sourced from PubChem (CID 135262346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).