2-[[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-1,3-thiazole-5-carbaldehyde

C15H16N6O2S — CID 151250331

IUPAC2-[[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-1,3-thiazole-5-carbaldehyde
SMILESO=Cc1cnc(Nc2nc(N3CCC[C@H]3CO)nn3cccc23)s1
InChIInChI=1S/C15H16N6O2S/c22-8-10-3-1-5-20(10)14-17-13(12-4-2-6-21(12)19-14)18-15-16-7-11(9-23)24-15/h2,4,6-7,9-10,22H,1,3,5,8H2,(H,16,17,18,19)/t10-/m0/s1
InChIKeyNSENTDKRHJMZQF-JTQLQIEISA-N
MW344.40 g/mol
LogP1.70
Rot. Bonds5

About 2-[[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-1,3-thiazole-5-carbaldehyde

2-[[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-1,3-thiazole-5-carbaldehyde (PubChem CID 151250331) has the molecular formula C15H16N6O2S and a molecular weight of 344.40 g/mol. Its IUPAC name is 2-[[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-1,3-thiazole-5-carbaldehyde.

Molecular Properties

Compound Name2-[[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-1,3-thiazole-5-carbaldehyde
PubChem CID151250331
Molecular FormulaC15H16N6O2S
Molecular Weight344.40 g/mol
Exact Mass344.11
IUPAC Name2-[[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-1,3-thiazole-5-carbaldehyde
SMILESO=Cc1cnc(Nc2nc(N3CCC[C@H]3CO)nn3cccc23)s1
InChIInChI=1S/C15H16N6O2S/c22-8-10-3-1-5-20(10)14-17-13(12-4-2-6-21(12)19-14)18-15-16-7-11(9-23)24-15/h2,4,6-7,9-10,22H,1,3,5,8H2,(H,16,17,18,19)/t10-/m0/s1
InChIKeyNSENTDKRHJMZQF-JTQLQIEISA-N
XLogP1.70
TPSA95.65 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.40
LogP ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-1,3-thiazole-5-carbaldehyde?
The IUPAC name of 2-[[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-1,3-thiazole-5-carbaldehyde (CID 151250331) is 2-[[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-1,3-thiazole-5-carbaldehyde.
What is the SMILES notation for 2-[[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-1,3-thiazole-5-carbaldehyde?
The canonical SMILES for 2-[[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-1,3-thiazole-5-carbaldehyde is O=Cc1cnc(Nc2nc(N3CCC[C@H]3CO)nn3cccc23)s1.
What is the InChIKey of 2-[[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-1,3-thiazole-5-carbaldehyde?
The InChIKey is NSENTDKRHJMZQF-JTQLQIEISA-N. The full InChI is InChI=1S/C15H16N6O2S/c22-8-10-3-1-5-20(10)14-17-13(12-4-2-6-21(12)19-14)18-15-16-7-11(9-23)24-15/h2,4,6-7,9-10,22H,1,3,5,8H2,(H,16,17,18,19)/t10-/m0/s1.
What are the key properties of 2-[[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-1,3-thiazole-5-carbaldehyde?
2-[[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-1,3-thiazole-5-carbaldehyde has a molecular weight of 344.40 g/mol, XLogP of 1.70, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-1,3-thiazole-5-carbaldehyde is sourced from PubChem (CID 151250331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).