ethyl 5-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]pyridine-3-carboxylate

C27H23N5O2 — CID 90386126

IUPACethyl 5-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]pyridine-3-carboxylate
SMILESCCOC(=O)c1cncc(-c2nc(NCc3ccccc3)c3c(-c4ccccc4)ccn3n2)c1
InChIInChI=1S/C27H23N5O2/c1-2-34-27(33)22-15-21(17-28-18-22)25-30-26(29-16-19-9-5-3-6-10-19)24-23(13-14-32(24)31-25)20-11-7-4-8-12-20/h3-15,17-18H,2,16H2,1H3,(H,29,30,31)
InChIKeyWOZCNTCXXDYRSI-UHFFFAOYSA-N
MW449.51 g/mol
LogP5.25
Rot. Bonds7

About ethyl 5-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]pyridine-3-carboxylate

ethyl 5-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]pyridine-3-carboxylate (PubChem CID 90386126) has the molecular formula C27H23N5O2 and a molecular weight of 449.51 g/mol. Its IUPAC name is ethyl 5-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]pyridine-3-carboxylate
PubChem CID90386126
Molecular FormulaC27H23N5O2
Molecular Weight449.51 g/mol
Exact Mass449.19
IUPAC Nameethyl 5-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]pyridine-3-carboxylate
SMILESCCOC(=O)c1cncc(-c2nc(NCc3ccccc3)c3c(-c4ccccc4)ccn3n2)c1
InChIInChI=1S/C27H23N5O2/c1-2-34-27(33)22-15-21(17-28-18-22)25-30-26(29-16-19-9-5-3-6-10-19)24-23(13-14-32(24)31-25)20-11-7-4-8-12-20/h3-15,17-18H,2,16H2,1H3,(H,29,30,31)
InChIKeyWOZCNTCXXDYRSI-UHFFFAOYSA-N
XLogP5.25
TPSA81.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.51
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]pyridine-3-carboxylate?
The IUPAC name of ethyl 5-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]pyridine-3-carboxylate (CID 90386126) is ethyl 5-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]pyridine-3-carboxylate.
What is the SMILES notation for ethyl 5-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]pyridine-3-carboxylate?
The canonical SMILES for ethyl 5-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]pyridine-3-carboxylate is CCOC(=O)c1cncc(-c2nc(NCc3ccccc3)c3c(-c4ccccc4)ccn3n2)c1.
What is the InChIKey of ethyl 5-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]pyridine-3-carboxylate?
The InChIKey is WOZCNTCXXDYRSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23N5O2/c1-2-34-27(33)22-15-21(17-28-18-22)25-30-26(29-16-19-9-5-3-6-10-19)24-23(13-14-32(24)31-25)20-11-7-4-8-12-20/h3-15,17-18H,2,16H2,1H3,(H,29,30,31).
What are the key properties of ethyl 5-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]pyridine-3-carboxylate?
ethyl 5-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]pyridine-3-carboxylate has a molecular weight of 449.51 g/mol, XLogP of 5.25, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]pyridine-3-carboxylate is sourced from PubChem (CID 90386126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).