[(2S)-1-[4-(1,3-thiazol-2-ylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-2-yl]methanol

C14H16N6OS — CID 142498067

IUPAC[(2S)-1-[4-(1,3-thiazol-2-ylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-2-yl]methanol
SMILESOC[C@@H]1CCCN1c1nc(Nc2nccs2)c2cccn2n1
InChIInChI=1S/C14H16N6OS/c21-9-10-3-1-6-19(10)13-16-12(17-14-15-5-8-22-14)11-4-2-7-20(11)18-13/h2,4-5,7-8,10,21H,1,3,6,9H2,(H,15,16,17,18)/t10-/m0/s1
InChIKeyHLNIBVWPMLGTOI-JTQLQIEISA-N
MW316.39 g/mol
LogP1.89
Rot. Bonds4

About [(2S)-1-[4-(1,3-thiazol-2-ylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-2-yl]methanol

[(2S)-1-[4-(1,3-thiazol-2-ylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-2-yl]methanol (PubChem CID 142498067) has the molecular formula C14H16N6OS and a molecular weight of 316.39 g/mol. Its IUPAC name is [(2S)-1-[4-(1,3-thiazol-2-ylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-2-yl]methanol.

Molecular Properties

Compound Name[(2S)-1-[4-(1,3-thiazol-2-ylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-2-yl]methanol
PubChem CID142498067
Molecular FormulaC14H16N6OS
Molecular Weight316.39 g/mol
Exact Mass316.11
IUPAC Name[(2S)-1-[4-(1,3-thiazol-2-ylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-2-yl]methanol
SMILESOC[C@@H]1CCCN1c1nc(Nc2nccs2)c2cccn2n1
InChIInChI=1S/C14H16N6OS/c21-9-10-3-1-6-19(10)13-16-12(17-14-15-5-8-22-14)11-4-2-7-20(11)18-13/h2,4-5,7-8,10,21H,1,3,6,9H2,(H,15,16,17,18)/t10-/m0/s1
InChIKeyHLNIBVWPMLGTOI-JTQLQIEISA-N
XLogP1.89
TPSA78.58 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.39
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[4-(1,3-thiazol-2-ylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-2-yl]methanol?
The IUPAC name of [(2S)-1-[4-(1,3-thiazol-2-ylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-2-yl]methanol (CID 142498067) is [(2S)-1-[4-(1,3-thiazol-2-ylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-2-yl]methanol.
What is the SMILES notation for [(2S)-1-[4-(1,3-thiazol-2-ylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-2-yl]methanol?
The canonical SMILES for [(2S)-1-[4-(1,3-thiazol-2-ylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-2-yl]methanol is OC[C@@H]1CCCN1c1nc(Nc2nccs2)c2cccn2n1.
What is the InChIKey of [(2S)-1-[4-(1,3-thiazol-2-ylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-2-yl]methanol?
The InChIKey is HLNIBVWPMLGTOI-JTQLQIEISA-N. The full InChI is InChI=1S/C14H16N6OS/c21-9-10-3-1-6-19(10)13-16-12(17-14-15-5-8-22-14)11-4-2-7-20(11)18-13/h2,4-5,7-8,10,21H,1,3,6,9H2,(H,15,16,17,18)/t10-/m0/s1.
What are the key properties of [(2S)-1-[4-(1,3-thiazol-2-ylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-2-yl]methanol?
[(2S)-1-[4-(1,3-thiazol-2-ylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-2-yl]methanol has a molecular weight of 316.39 g/mol, XLogP of 1.89, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[4-(1,3-thiazol-2-ylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-2-yl]methanol is sourced from PubChem (CID 142498067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).