4-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]pyridine-2-carboxylic acid

C25H19N5O2 — CID 90395143

IUPAC4-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]pyridine-2-carboxylic acid
SMILESO=C(O)c1cc(-c2nc(NCc3ccccc3)c3c(-c4ccccc4)ccn3n2)ccn1
InChIInChI=1S/C25H19N5O2/c31-25(32)21-15-19(11-13-26-21)23-28-24(27-16-17-7-3-1-4-8-17)22-20(12-14-30(22)29-23)18-9-5-2-6-10-18/h1-15H,16H2,(H,31,32)(H,27,28,29)
InChIKeyMJDXNTKABMZYCC-UHFFFAOYSA-N
MW421.46 g/mol
LogP4.77
Rot. Bonds6

About 4-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]pyridine-2-carboxylic acid

4-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]pyridine-2-carboxylic acid (PubChem CID 90395143) has the molecular formula C25H19N5O2 and a molecular weight of 421.46 g/mol. Its IUPAC name is 4-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name4-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]pyridine-2-carboxylic acid
PubChem CID90395143
Molecular FormulaC25H19N5O2
Molecular Weight421.46 g/mol
Exact Mass421.15
IUPAC Name4-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]pyridine-2-carboxylic acid
SMILESO=C(O)c1cc(-c2nc(NCc3ccccc3)c3c(-c4ccccc4)ccn3n2)ccn1
InChIInChI=1S/C25H19N5O2/c31-25(32)21-15-19(11-13-26-21)23-28-24(27-16-17-7-3-1-4-8-17)22-20(12-14-30(22)29-23)18-9-5-2-6-10-18/h1-15H,16H2,(H,31,32)(H,27,28,29)
InChIKeyMJDXNTKABMZYCC-UHFFFAOYSA-N
XLogP4.77
TPSA92.41 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.46
LogP ≤ 54.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 4-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]pyridine-2-carboxylic acid with MolForge

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Related Compounds

N-benzyl-2-(5-ethyl-3-pyridinyl)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-4-amine
CID 118124082
N-[3-[5-phenyl-4-(pyridin-2-ylmethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]phenyl]acetamide
CID 78324895
N-[5-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-3-pyridinyl]methanesulfonamide
CID 78321471
1-[5-[5-phenyl-4-(pyridin-2-ylmethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]-3-pyridinyl]ethanone
CID 118124012
5-phenyl-2-(1H-pyrazol-5-yl)-N-(pyridin-2-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine
CID 90395153
2-(5-methyl-3-pyridinyl)-5-phenyl-N-(pyrimidin-4-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine
CID 118124101
N-benzyl-2-[5-(tert-butylamino)sulfanyl-6-[(4-methoxyphenyl)methoxy]-3-pyridinyl]-5-phenylpyrrolo[2,1-f][1,2,4]triazin-4-amine
CID 144706573
5-[5-phenyl-4-(pyrazin-2-ylmethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyridine-3-sulfonamide
CID 90395165
4-(benzylamino)-5-phenyl-N-[2-(4-sulfamoylphenyl)ethyl]pyrrolo[2,1-f][1,2,4]triazine-2-carboxamide
CID 90395144
N-benzyl-2-(oxan-4-yl)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-4-amine
CID 90395155
2-(6-methoxy-5-methylsulfonyl-3-pyridinyl)-5-phenyl-N-(pyridin-2-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine
CID 118124133
methyl N-[2-[[[2-(5-methyl-3-pyridinyl)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]methyl]phenyl]carbamate
CID 118123978

Frequently Asked Questions

What is the IUPAC name of 4-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]pyridine-2-carboxylic acid?
The IUPAC name of 4-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]pyridine-2-carboxylic acid (CID 90395143) is 4-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]pyridine-2-carboxylic acid.
What is the SMILES notation for 4-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]pyridine-2-carboxylic acid?
The canonical SMILES for 4-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]pyridine-2-carboxylic acid is O=C(O)c1cc(-c2nc(NCc3ccccc3)c3c(-c4ccccc4)ccn3n2)ccn1.
What is the InChIKey of 4-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]pyridine-2-carboxylic acid?
The InChIKey is MJDXNTKABMZYCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19N5O2/c31-25(32)21-15-19(11-13-26-21)23-28-24(27-16-17-7-3-1-4-8-17)22-20(12-14-30(22)29-23)18-9-5-2-6-10-18/h1-15H,16H2,(H,31,32)(H,27,28,29).
What are the key properties of 4-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]pyridine-2-carboxylic acid?
4-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]pyridine-2-carboxylic acid has a molecular weight of 421.46 g/mol, XLogP of 4.77, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]pyridine-2-carboxylic acid is sourced from PubChem (CID 90395143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).