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

C19H22FN5O2 — CID 71187384

IUPAC[4-(4-amino-7-piperidin-3-ylpyrrolo[2,1-f][1,2,4]triazin-5-yl)-2-fluoro-6-methoxyphenyl]methanol
SMILESCOc1cc(-c2cc(C3CCCNC3)n3ncnc(N)c23)cc(F)c1CO
InChIInChI=1S/C19H22FN5O2/c1-27-17-6-12(5-15(20)14(17)9-26)13-7-16(11-3-2-4-22-8-11)25-18(13)19(21)23-10-24-25/h5-7,10-11,22,26H,2-4,8-9H2,1H3,(H2,21,23,24)
InChIKeyDXSHKFJMROBTDG-UHFFFAOYSA-N
MW371.42 g/mol
LogP2.09
Rot. Bonds4

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

[4-(4-amino-7-piperidin-3-ylpyrrolo[2,1-f][1,2,4]triazin-5-yl)-2-fluoro-6-methoxyphenyl]methanol (PubChem CID 71187384) has the molecular formula C19H22FN5O2 and a molecular weight of 371.42 g/mol. Its IUPAC name is [4-(4-amino-7-piperidin-3-ylpyrrolo[2,1-f][1,2,4]triazin-5-yl)-2-fluoro-6-methoxyphenyl]methanol.

Molecular Properties

Compound Name[4-(4-amino-7-piperidin-3-ylpyrrolo[2,1-f][1,2,4]triazin-5-yl)-2-fluoro-6-methoxyphenyl]methanol
PubChem CID71187384
Molecular FormulaC19H22FN5O2
Molecular Weight371.42 g/mol
Exact Mass371.18
IUPAC Name[4-(4-amino-7-piperidin-3-ylpyrrolo[2,1-f][1,2,4]triazin-5-yl)-2-fluoro-6-methoxyphenyl]methanol
SMILESCOc1cc(-c2cc(C3CCCNC3)n3ncnc(N)c23)cc(F)c1CO
InChIInChI=1S/C19H22FN5O2/c1-27-17-6-12(5-15(20)14(17)9-26)13-7-16(11-3-2-4-22-8-11)25-18(13)19(21)23-10-24-25/h5-7,10-11,22,26H,2-4,8-9H2,1H3,(H2,21,23,24)
InChIKeyDXSHKFJMROBTDG-UHFFFAOYSA-N
XLogP2.09
TPSA97.70 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.42
LogP ≤ 52.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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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-fluoro-6-methoxyphenyl]methanol?
The IUPAC name of [4-(4-amino-7-piperidin-3-ylpyrrolo[2,1-f][1,2,4]triazin-5-yl)-2-fluoro-6-methoxyphenyl]methanol (CID 71187384) is [4-(4-amino-7-piperidin-3-ylpyrrolo[2,1-f][1,2,4]triazin-5-yl)-2-fluoro-6-methoxyphenyl]methanol.
What is the SMILES notation for [4-(4-amino-7-piperidin-3-ylpyrrolo[2,1-f][1,2,4]triazin-5-yl)-2-fluoro-6-methoxyphenyl]methanol?
The canonical SMILES for [4-(4-amino-7-piperidin-3-ylpyrrolo[2,1-f][1,2,4]triazin-5-yl)-2-fluoro-6-methoxyphenyl]methanol is COc1cc(-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-fluoro-6-methoxyphenyl]methanol?
The InChIKey is DXSHKFJMROBTDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22FN5O2/c1-27-17-6-12(5-15(20)14(17)9-26)13-7-16(11-3-2-4-22-8-11)25-18(13)19(21)23-10-24-25/h5-7,10-11,22,26H,2-4,8-9H2,1H3,(H2,21,23,24).
What are the key properties of [4-(4-amino-7-piperidin-3-ylpyrrolo[2,1-f][1,2,4]triazin-5-yl)-2-fluoro-6-methoxyphenyl]methanol?
[4-(4-amino-7-piperidin-3-ylpyrrolo[2,1-f][1,2,4]triazin-5-yl)-2-fluoro-6-methoxyphenyl]methanol has a molecular weight of 371.42 g/mol, XLogP of 2.09, 4 rotatable bonds, 3 hydrogen bond donors, and 7 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-fluoro-6-methoxyphenyl]methanol is sourced from PubChem (CID 71187384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).