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

C28H23N5O2 — CID 90395120

IUPACmethyl (E)-3-[5-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-3-pyridinyl]prop-2-enoate
SMILESCOC(=O)/C=C/c1cncc(-c2nc(NCc3ccccc3)c3c(-c4ccccc4)ccn3n2)c1
InChIInChI=1S/C28H23N5O2/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/h2-17,19H,18H2,1H3,(H,30,31,32)/b13-12+
InChIKeyPEPWJIHQERYYDE-OUKQBFOZSA-N
MW461.53 g/mol
LogP5.26
Rot. Bonds7

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

methyl (E)-3-[5-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-3-pyridinyl]prop-2-enoate (PubChem CID 90395120) has the molecular formula C28H23N5O2 and a molecular weight of 461.53 g/mol. Its IUPAC name is methyl (E)-3-[5-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-3-pyridinyl]prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-[5-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-3-pyridinyl]prop-2-enoate
PubChem CID90395120
Molecular FormulaC28H23N5O2
Molecular Weight461.53 g/mol
Exact Mass461.19
IUPAC Namemethyl (E)-3-[5-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-3-pyridinyl]prop-2-enoate
SMILESCOC(=O)/C=C/c1cncc(-c2nc(NCc3ccccc3)c3c(-c4ccccc4)ccn3n2)c1
InChIInChI=1S/C28H23N5O2/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/h2-17,19H,18H2,1H3,(H,30,31,32)/b13-12+
InChIKeyPEPWJIHQERYYDE-OUKQBFOZSA-N
XLogP5.26
TPSA81.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.53
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-[5-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-3-pyridinyl]prop-2-enoate?
The IUPAC name of methyl (E)-3-[5-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-3-pyridinyl]prop-2-enoate (CID 90395120) is methyl (E)-3-[5-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-3-pyridinyl]prop-2-enoate.
What is the SMILES notation for methyl (E)-3-[5-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-3-pyridinyl]prop-2-enoate?
The canonical SMILES for methyl (E)-3-[5-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-3-pyridinyl]prop-2-enoate is COC(=O)/C=C/c1cncc(-c2nc(NCc3ccccc3)c3c(-c4ccccc4)ccn3n2)c1.
What is the InChIKey of methyl (E)-3-[5-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-3-pyridinyl]prop-2-enoate?
The InChIKey is PEPWJIHQERYYDE-OUKQBFOZSA-N. The full InChI is InChI=1S/C28H23N5O2/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/h2-17,19H,18H2,1H3,(H,30,31,32)/b13-12+.
What are the key properties of methyl (E)-3-[5-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-3-pyridinyl]prop-2-enoate?
methyl (E)-3-[5-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-3-pyridinyl]prop-2-enoate has a molecular weight of 461.53 g/mol, XLogP of 5.26, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-[5-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-3-pyridinyl]prop-2-enoate is sourced from PubChem (CID 90395120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).