[4-[4-amino-7-[2-(aminomethyl)-1,3-thiazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2,6-difluorophenyl]methanol

C17H14F2N6OS — CID 71187087

IUPAC[4-[4-amino-7-[2-(aminomethyl)-1,3-thiazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2,6-difluorophenyl]methanol
SMILESNCc1nc(-c2cc(-c3cc(F)c(CO)c(F)c3)c3c(N)ncnn23)cs1
InChIInChI=1S/C17H14F2N6OS/c18-11-1-8(2-12(19)10(11)5-26)9-3-14(13-6-27-15(4-20)24-13)25-16(9)17(21)22-7-23-25/h1-3,6-7,26H,4-5,20H2,(H2,21,22,23)
InChIKeyFWVKKGSYAGNETL-UHFFFAOYSA-N
MW388.40 g/mol
LogP2.33
Rot. Bonds4

About [4-[4-amino-7-[2-(aminomethyl)-1,3-thiazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2,6-difluorophenyl]methanol

[4-[4-amino-7-[2-(aminomethyl)-1,3-thiazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2,6-difluorophenyl]methanol (PubChem CID 71187087) has the molecular formula C17H14F2N6OS and a molecular weight of 388.40 g/mol. Its IUPAC name is [4-[4-amino-7-[2-(aminomethyl)-1,3-thiazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2,6-difluorophenyl]methanol.

Molecular Properties

Compound Name[4-[4-amino-7-[2-(aminomethyl)-1,3-thiazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2,6-difluorophenyl]methanol
PubChem CID71187087
Molecular FormulaC17H14F2N6OS
Molecular Weight388.40 g/mol
Exact Mass388.09
IUPAC Name[4-[4-amino-7-[2-(aminomethyl)-1,3-thiazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2,6-difluorophenyl]methanol
SMILESNCc1nc(-c2cc(-c3cc(F)c(CO)c(F)c3)c3c(N)ncnn23)cs1
InChIInChI=1S/C17H14F2N6OS/c18-11-1-8(2-12(19)10(11)5-26)9-3-14(13-6-27-15(4-20)24-13)25-16(9)17(21)22-7-23-25/h1-3,6-7,26H,4-5,20H2,(H2,21,22,23)
InChIKeyFWVKKGSYAGNETL-UHFFFAOYSA-N
XLogP2.33
TPSA115.35 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.40
LogP ≤ 52.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze [4-[4-amino-7-[2-(aminomethyl)-1,3-thiazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2,6-difluorophenyl]methanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-[4-amino-7-[2-(aminomethyl)-1,3-thiazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2,6-difluorophenyl]methanol?
The IUPAC name of [4-[4-amino-7-[2-(aminomethyl)-1,3-thiazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2,6-difluorophenyl]methanol (CID 71187087) is [4-[4-amino-7-[2-(aminomethyl)-1,3-thiazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2,6-difluorophenyl]methanol.
What is the SMILES notation for [4-[4-amino-7-[2-(aminomethyl)-1,3-thiazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2,6-difluorophenyl]methanol?
The canonical SMILES for [4-[4-amino-7-[2-(aminomethyl)-1,3-thiazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2,6-difluorophenyl]methanol is NCc1nc(-c2cc(-c3cc(F)c(CO)c(F)c3)c3c(N)ncnn23)cs1.
What is the InChIKey of [4-[4-amino-7-[2-(aminomethyl)-1,3-thiazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2,6-difluorophenyl]methanol?
The InChIKey is FWVKKGSYAGNETL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F2N6OS/c18-11-1-8(2-12(19)10(11)5-26)9-3-14(13-6-27-15(4-20)24-13)25-16(9)17(21)22-7-23-25/h1-3,6-7,26H,4-5,20H2,(H2,21,22,23).
What are the key properties of [4-[4-amino-7-[2-(aminomethyl)-1,3-thiazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2,6-difluorophenyl]methanol?
[4-[4-amino-7-[2-(aminomethyl)-1,3-thiazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2,6-difluorophenyl]methanol has a molecular weight of 388.40 g/mol, XLogP of 2.33, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-amino-7-[2-(aminomethyl)-1,3-thiazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2,6-difluorophenyl]methanol is sourced from PubChem (CID 71187087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).