methyl 3-[5-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-3-pyridinyl]propanoate

C28H25N5O2 — CID 90395121

IUPACmethyl 3-[5-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-3-pyridinyl]propanoate
SMILESCOC(=O)CCc1cncc(-c2nc(NCc3ccccc3)c3c(-c4ccccc4)ccn3n2)c1
InChIInChI=1S/C28H25N5O2/c1-35-25(34)13-12-21-16-23(19-29-17-21)27-31-28(30-18-20-8-4-2-5-9-20)26-24(14-15-33(26)32-27)22-10-6-3-7-11-22/h2-11,14-17,19H,12-13,18H2,1H3,(H,30,31,32)
InChIKeyNYEZEZWQTUKHSI-UHFFFAOYSA-N
MW463.54 g/mol
LogP5.18
Rot. Bonds8

About methyl 3-[5-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-3-pyridinyl]propanoate

methyl 3-[5-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-3-pyridinyl]propanoate (PubChem CID 90395121) has the molecular formula C28H25N5O2 and a molecular weight of 463.54 g/mol. Its IUPAC name is methyl 3-[5-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-3-pyridinyl]propanoate.

Molecular Properties

Compound Namemethyl 3-[5-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-3-pyridinyl]propanoate
PubChem CID90395121
Molecular FormulaC28H25N5O2
Molecular Weight463.54 g/mol
Exact Mass463.20
IUPAC Namemethyl 3-[5-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-3-pyridinyl]propanoate
SMILESCOC(=O)CCc1cncc(-c2nc(NCc3ccccc3)c3c(-c4ccccc4)ccn3n2)c1
InChIInChI=1S/C28H25N5O2/c1-35-25(34)13-12-21-16-23(19-29-17-21)27-31-28(30-18-20-8-4-2-5-9-20)26-24(14-15-33(26)32-27)22-10-6-3-7-11-22/h2-11,14-17,19H,12-13,18H2,1H3,(H,30,31,32)
InChIKeyNYEZEZWQTUKHSI-UHFFFAOYSA-N
XLogP5.18
TPSA81.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.54
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 3-[5-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-3-pyridinyl]propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 3-[5-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-3-pyridinyl]propanoate?
The IUPAC name of methyl 3-[5-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-3-pyridinyl]propanoate (CID 90395121) is methyl 3-[5-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-3-pyridinyl]propanoate.
What is the SMILES notation for methyl 3-[5-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-3-pyridinyl]propanoate?
The canonical SMILES for methyl 3-[5-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-3-pyridinyl]propanoate is COC(=O)CCc1cncc(-c2nc(NCc3ccccc3)c3c(-c4ccccc4)ccn3n2)c1.
What is the InChIKey of methyl 3-[5-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-3-pyridinyl]propanoate?
The InChIKey is NYEZEZWQTUKHSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25N5O2/c1-35-25(34)13-12-21-16-23(19-29-17-21)27-31-28(30-18-20-8-4-2-5-9-20)26-24(14-15-33(26)32-27)22-10-6-3-7-11-22/h2-11,14-17,19H,12-13,18H2,1H3,(H,30,31,32).
What are the key properties of methyl 3-[5-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-3-pyridinyl]propanoate?
methyl 3-[5-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-3-pyridinyl]propanoate has a molecular weight of 463.54 g/mol, XLogP of 5.18, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[5-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-3-pyridinyl]propanoate is sourced from PubChem (CID 90395121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).