ethyl 2-[5-[5-phenyl-4-(pyridin-2-ylmethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]-3-pyridinyl]acetate

C27H24N6O2 — CID 158851613

IUPACethyl 2-[5-[5-phenyl-4-(pyridin-2-ylmethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]-3-pyridinyl]acetate
SMILESCCOC(=O)Cc1cncc(-c2nc(NCc3ccccn3)c3c(-c4ccccc4)ccn3n2)c1
InChIInChI=1S/C27H24N6O2/c1-2-35-24(34)15-19-14-21(17-28-16-19)26-31-27(30-18-22-10-6-7-12-29-22)25-23(11-13-33(25)32-26)20-8-4-3-5-9-20/h3-14,16-17H,2,15,18H2,1H3,(H,30,31,32)
InChIKeyIZNGAKXOYGLLBA-UHFFFAOYSA-N
MW464.53 g/mol
LogP4.57
Rot. Bonds8

About ethyl 2-[5-[5-phenyl-4-(pyridin-2-ylmethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]-3-pyridinyl]acetate

ethyl 2-[5-[5-phenyl-4-(pyridin-2-ylmethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]-3-pyridinyl]acetate (PubChem CID 158851613) has the molecular formula C27H24N6O2 and a molecular weight of 464.53 g/mol. Its IUPAC name is ethyl 2-[5-[5-phenyl-4-(pyridin-2-ylmethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]-3-pyridinyl]acetate.

Molecular Properties

Compound Nameethyl 2-[5-[5-phenyl-4-(pyridin-2-ylmethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]-3-pyridinyl]acetate
PubChem CID158851613
Molecular FormulaC27H24N6O2
Molecular Weight464.53 g/mol
Exact Mass464.20
IUPAC Nameethyl 2-[5-[5-phenyl-4-(pyridin-2-ylmethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]-3-pyridinyl]acetate
SMILESCCOC(=O)Cc1cncc(-c2nc(NCc3ccccn3)c3c(-c4ccccc4)ccn3n2)c1
InChIInChI=1S/C27H24N6O2/c1-2-35-24(34)15-19-14-21(17-28-16-19)26-31-27(30-18-22-10-6-7-12-29-22)25-23(11-13-33(25)32-26)20-8-4-3-5-9-20/h3-14,16-17H,2,15,18H2,1H3,(H,30,31,32)
InChIKeyIZNGAKXOYGLLBA-UHFFFAOYSA-N
XLogP4.57
TPSA94.30 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.53
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[5-[5-phenyl-4-(pyridin-2-ylmethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]-3-pyridinyl]acetate?
The IUPAC name of ethyl 2-[5-[5-phenyl-4-(pyridin-2-ylmethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]-3-pyridinyl]acetate (CID 158851613) is ethyl 2-[5-[5-phenyl-4-(pyridin-2-ylmethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]-3-pyridinyl]acetate.
What is the SMILES notation for ethyl 2-[5-[5-phenyl-4-(pyridin-2-ylmethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]-3-pyridinyl]acetate?
The canonical SMILES for ethyl 2-[5-[5-phenyl-4-(pyridin-2-ylmethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]-3-pyridinyl]acetate is CCOC(=O)Cc1cncc(-c2nc(NCc3ccccn3)c3c(-c4ccccc4)ccn3n2)c1.
What is the InChIKey of ethyl 2-[5-[5-phenyl-4-(pyridin-2-ylmethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]-3-pyridinyl]acetate?
The InChIKey is IZNGAKXOYGLLBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N6O2/c1-2-35-24(34)15-19-14-21(17-28-16-19)26-31-27(30-18-22-10-6-7-12-29-22)25-23(11-13-33(25)32-26)20-8-4-3-5-9-20/h3-14,16-17H,2,15,18H2,1H3,(H,30,31,32).
What are the key properties of ethyl 2-[5-[5-phenyl-4-(pyridin-2-ylmethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]-3-pyridinyl]acetate?
ethyl 2-[5-[5-phenyl-4-(pyridin-2-ylmethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]-3-pyridinyl]acetate has a molecular weight of 464.53 g/mol, XLogP of 4.57, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[5-[5-phenyl-4-(pyridin-2-ylmethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]-3-pyridinyl]acetate is sourced from PubChem (CID 158851613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).