[4-(4-amino-7-piperidin-3-ylpyrrolo[2,1-f][1,2,4]triazin-5-yl)-2-ethyl-6-fluorophenyl]methanol

C20H24FN5O — CID 90389026

IUPAC[4-(4-amino-7-piperidin-3-ylpyrrolo[2,1-f][1,2,4]triazin-5-yl)-2-ethyl-6-fluorophenyl]methanol
SMILESCCc1cc(-c2cc(C3CCCNC3)n3ncnc(N)c23)cc(F)c1CO
InChIInChI=1S/C20H24FN5O/c1-2-12-6-14(7-17(21)16(12)10-27)15-8-18(13-4-3-5-23-9-13)26-19(15)20(22)24-11-25-26/h6-8,11,13,23,27H,2-5,9-10H2,1H3,(H2,22,24,25)
InChIKeyPMFVTAQWEMKDLC-UHFFFAOYSA-N
MW369.44 g/mol
LogP2.64
Rot. Bonds4

About [4-(4-amino-7-piperidin-3-ylpyrrolo[2,1-f][1,2,4]triazin-5-yl)-2-ethyl-6-fluorophenyl]methanol

[4-(4-amino-7-piperidin-3-ylpyrrolo[2,1-f][1,2,4]triazin-5-yl)-2-ethyl-6-fluorophenyl]methanol (PubChem CID 90389026) has the molecular formula C20H24FN5O and a molecular weight of 369.44 g/mol. Its IUPAC name is [4-(4-amino-7-piperidin-3-ylpyrrolo[2,1-f][1,2,4]triazin-5-yl)-2-ethyl-6-fluorophenyl]methanol.

Molecular Properties

Compound Name[4-(4-amino-7-piperidin-3-ylpyrrolo[2,1-f][1,2,4]triazin-5-yl)-2-ethyl-6-fluorophenyl]methanol
PubChem CID90389026
Molecular FormulaC20H24FN5O
Molecular Weight369.44 g/mol
Exact Mass369.20
IUPAC Name[4-(4-amino-7-piperidin-3-ylpyrrolo[2,1-f][1,2,4]triazin-5-yl)-2-ethyl-6-fluorophenyl]methanol
SMILESCCc1cc(-c2cc(C3CCCNC3)n3ncnc(N)c23)cc(F)c1CO
InChIInChI=1S/C20H24FN5O/c1-2-12-6-14(7-17(21)16(12)10-27)15-8-18(13-4-3-5-23-9-13)26-19(15)20(22)24-11-25-26/h6-8,11,13,23,27H,2-5,9-10H2,1H3,(H2,22,24,25)
InChIKeyPMFVTAQWEMKDLC-UHFFFAOYSA-N
XLogP2.64
TPSA88.47 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.44
LogP ≤ 52.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [4-(4-amino-7-piperidin-3-ylpyrrolo[2,1-f][1,2,4]triazin-5-yl)-2-ethyl-6-fluorophenyl]methanol?
The IUPAC name of [4-(4-amino-7-piperidin-3-ylpyrrolo[2,1-f][1,2,4]triazin-5-yl)-2-ethyl-6-fluorophenyl]methanol (CID 90389026) is [4-(4-amino-7-piperidin-3-ylpyrrolo[2,1-f][1,2,4]triazin-5-yl)-2-ethyl-6-fluorophenyl]methanol.
What is the SMILES notation for [4-(4-amino-7-piperidin-3-ylpyrrolo[2,1-f][1,2,4]triazin-5-yl)-2-ethyl-6-fluorophenyl]methanol?
The canonical SMILES for [4-(4-amino-7-piperidin-3-ylpyrrolo[2,1-f][1,2,4]triazin-5-yl)-2-ethyl-6-fluorophenyl]methanol is CCc1cc(-c2cc(C3CCCNC3)n3ncnc(N)c23)cc(F)c1CO.
What is the InChIKey of [4-(4-amino-7-piperidin-3-ylpyrrolo[2,1-f][1,2,4]triazin-5-yl)-2-ethyl-6-fluorophenyl]methanol?
The InChIKey is PMFVTAQWEMKDLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24FN5O/c1-2-12-6-14(7-17(21)16(12)10-27)15-8-18(13-4-3-5-23-9-13)26-19(15)20(22)24-11-25-26/h6-8,11,13,23,27H,2-5,9-10H2,1H3,(H2,22,24,25).
What are the key properties of [4-(4-amino-7-piperidin-3-ylpyrrolo[2,1-f][1,2,4]triazin-5-yl)-2-ethyl-6-fluorophenyl]methanol?
[4-(4-amino-7-piperidin-3-ylpyrrolo[2,1-f][1,2,4]triazin-5-yl)-2-ethyl-6-fluorophenyl]methanol has a molecular weight of 369.44 g/mol, XLogP of 2.64, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-amino-7-piperidin-3-ylpyrrolo[2,1-f][1,2,4]triazin-5-yl)-2-ethyl-6-fluorophenyl]methanol is sourced from PubChem (CID 90389026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).