[4-[(4-fluoro-1H-pyrrolo[2,3-b]pyridin-5-yl)amino]-5-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-6-yl] methyl carbonate

C18H17FN6O3 — CID 67120329

IUPAC[4-[(4-fluoro-1H-pyrrolo[2,3-b]pyridin-5-yl)amino]-5-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-6-yl] methyl carbonate
SMILESCOC(=O)Oc1cn2ncnc(Nc3cnc4[nH]ccc4c3F)c2c1C(C)C
InChIInChI=1S/C18H17FN6O3/c1-9(2)13-12(28-18(26)27-3)7-25-15(13)17(22-8-23-25)24-11-6-21-16-10(14(11)19)4-5-20-16/h4-9H,1-3H3,(H,20,21)(H,22,23,24)
InChIKeyGQQAFQMAHSZAJF-UHFFFAOYSA-N
MW384.37 g/mol
LogP3.76
Rot. Bonds4

About [4-[(4-fluoro-1H-pyrrolo[2,3-b]pyridin-5-yl)amino]-5-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-6-yl] methyl carbonate

[4-[(4-fluoro-1H-pyrrolo[2,3-b]pyridin-5-yl)amino]-5-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-6-yl] methyl carbonate (PubChem CID 67120329) has the molecular formula C18H17FN6O3 and a molecular weight of 384.37 g/mol. Its IUPAC name is [4-[(4-fluoro-1H-pyrrolo[2,3-b]pyridin-5-yl)amino]-5-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-6-yl] methyl carbonate.

Molecular Properties

Compound Name[4-[(4-fluoro-1H-pyrrolo[2,3-b]pyridin-5-yl)amino]-5-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-6-yl] methyl carbonate
PubChem CID67120329
Molecular FormulaC18H17FN6O3
Molecular Weight384.37 g/mol
Exact Mass384.13
IUPAC Name[4-[(4-fluoro-1H-pyrrolo[2,3-b]pyridin-5-yl)amino]-5-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-6-yl] methyl carbonate
SMILESCOC(=O)Oc1cn2ncnc(Nc3cnc4[nH]ccc4c3F)c2c1C(C)C
InChIInChI=1S/C18H17FN6O3/c1-9(2)13-12(28-18(26)27-3)7-25-15(13)17(22-8-23-25)24-11-6-21-16-10(14(11)19)4-5-20-16/h4-9H,1-3H3,(H,20,21)(H,22,23,24)
InChIKeyGQQAFQMAHSZAJF-UHFFFAOYSA-N
XLogP3.76
TPSA106.43 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.37
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze [4-[(4-fluoro-1H-pyrrolo[2,3-b]pyridin-5-yl)amino]-5-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-6-yl] methyl carbonate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-[(4-fluoro-1H-pyrrolo[2,3-b]pyridin-5-yl)amino]-5-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-6-yl] methyl carbonate?
The IUPAC name of [4-[(4-fluoro-1H-pyrrolo[2,3-b]pyridin-5-yl)amino]-5-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-6-yl] methyl carbonate (CID 67120329) is [4-[(4-fluoro-1H-pyrrolo[2,3-b]pyridin-5-yl)amino]-5-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-6-yl] methyl carbonate.
What is the SMILES notation for [4-[(4-fluoro-1H-pyrrolo[2,3-b]pyridin-5-yl)amino]-5-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-6-yl] methyl carbonate?
The canonical SMILES for [4-[(4-fluoro-1H-pyrrolo[2,3-b]pyridin-5-yl)amino]-5-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-6-yl] methyl carbonate is COC(=O)Oc1cn2ncnc(Nc3cnc4[nH]ccc4c3F)c2c1C(C)C.
What is the InChIKey of [4-[(4-fluoro-1H-pyrrolo[2,3-b]pyridin-5-yl)amino]-5-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-6-yl] methyl carbonate?
The InChIKey is GQQAFQMAHSZAJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17FN6O3/c1-9(2)13-12(28-18(26)27-3)7-25-15(13)17(22-8-23-25)24-11-6-21-16-10(14(11)19)4-5-20-16/h4-9H,1-3H3,(H,20,21)(H,22,23,24).
What are the key properties of [4-[(4-fluoro-1H-pyrrolo[2,3-b]pyridin-5-yl)amino]-5-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-6-yl] methyl carbonate?
[4-[(4-fluoro-1H-pyrrolo[2,3-b]pyridin-5-yl)amino]-5-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-6-yl] methyl carbonate has a molecular weight of 384.37 g/mol, XLogP of 3.76, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(4-fluoro-1H-pyrrolo[2,3-b]pyridin-5-yl)amino]-5-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-6-yl] methyl carbonate is sourced from PubChem (CID 67120329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).