[5-[4-amino-5-(1,3-thiazol-2-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-3-methoxy-4-methyloxolan-2-yl]methanol

C16H19N5O3S — CID 91505984

IUPAC[5-[4-amino-5-(1,3-thiazol-2-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-3-methoxy-4-methyloxolan-2-yl]methanol
SMILESCOC1C(CO)OC(c2cc(-c3nccs3)c3c(N)ncnn23)C1C
InChIInChI=1S/C16H19N5O3S/c1-8-13(24-11(6-22)14(8)23-2)10-5-9(16-18-3-4-25-16)12-15(17)19-7-20-21(10)12/h3-5,7-8,11,13-14,22H,6H2,1-2H3,(H2,17,19,20)
InChIKeyGYEHFLMVMBPATL-UHFFFAOYSA-N
MW361.43 g/mol
LogP1.52
Rot. Bonds4

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

[5-[4-amino-5-(1,3-thiazol-2-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-3-methoxy-4-methyloxolan-2-yl]methanol (PubChem CID 91505984) has the molecular formula C16H19N5O3S and a molecular weight of 361.43 g/mol. Its IUPAC name is [5-[4-amino-5-(1,3-thiazol-2-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-3-methoxy-4-methyloxolan-2-yl]methanol.

Molecular Properties

Compound Name[5-[4-amino-5-(1,3-thiazol-2-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-3-methoxy-4-methyloxolan-2-yl]methanol
PubChem CID91505984
Molecular FormulaC16H19N5O3S
Molecular Weight361.43 g/mol
Exact Mass361.12
IUPAC Name[5-[4-amino-5-(1,3-thiazol-2-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-3-methoxy-4-methyloxolan-2-yl]methanol
SMILESCOC1C(CO)OC(c2cc(-c3nccs3)c3c(N)ncnn23)C1C
InChIInChI=1S/C16H19N5O3S/c1-8-13(24-11(6-22)14(8)23-2)10-5-9(16-18-3-4-25-16)12-15(17)19-7-20-21(10)12/h3-5,7-8,11,13-14,22H,6H2,1-2H3,(H2,17,19,20)
InChIKeyGYEHFLMVMBPATL-UHFFFAOYSA-N
XLogP1.52
TPSA107.79 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.43
LogP ≤ 51.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of [5-[4-amino-5-(1,3-thiazol-2-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-3-methoxy-4-methyloxolan-2-yl]methanol?
The IUPAC name of [5-[4-amino-5-(1,3-thiazol-2-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-3-methoxy-4-methyloxolan-2-yl]methanol (CID 91505984) is [5-[4-amino-5-(1,3-thiazol-2-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-3-methoxy-4-methyloxolan-2-yl]methanol.
What is the SMILES notation for [5-[4-amino-5-(1,3-thiazol-2-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-3-methoxy-4-methyloxolan-2-yl]methanol?
The canonical SMILES for [5-[4-amino-5-(1,3-thiazol-2-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-3-methoxy-4-methyloxolan-2-yl]methanol is COC1C(CO)OC(c2cc(-c3nccs3)c3c(N)ncnn23)C1C.
What is the InChIKey of [5-[4-amino-5-(1,3-thiazol-2-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-3-methoxy-4-methyloxolan-2-yl]methanol?
The InChIKey is GYEHFLMVMBPATL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N5O3S/c1-8-13(24-11(6-22)14(8)23-2)10-5-9(16-18-3-4-25-16)12-15(17)19-7-20-21(10)12/h3-5,7-8,11,13-14,22H,6H2,1-2H3,(H2,17,19,20).
What are the key properties of [5-[4-amino-5-(1,3-thiazol-2-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-3-methoxy-4-methyloxolan-2-yl]methanol?
[5-[4-amino-5-(1,3-thiazol-2-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-3-methoxy-4-methyloxolan-2-yl]methanol has a molecular weight of 361.43 g/mol, XLogP of 1.52, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[4-amino-5-(1,3-thiazol-2-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-3-methoxy-4-methyloxolan-2-yl]methanol is sourced from PubChem (CID 91505984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).