5-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]pyridine-3-carbaldehyde;3-[5-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-3-pyridinyl]propanoic acid;N-benzyl-2-chloro-5-phenylpyrrolo[2,1-f][1,2,4]triazin-4-amine;(5-formyl-3-pyridinyl)boronic acid

C77H63BClN15O6 — CID 159018779

IUPAC5-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]pyridine-3-carbaldehyde;3-[5-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-3-pyridinyl]propanoic acid;N-benzyl-2-chloro-5-phenylpyrrolo[2,1-f][1,2,4]triazin-4-amine;(5-formyl-3-pyridinyl)boronic acid
SMILESClc1nc(NCc2ccccc2)c2c(-c3ccccc3)ccn2n1.O=C(O)CCc1cncc(-c2nc(NCc3ccccc3)c3c(-c4ccccc4)ccn3n2)c1.O=Cc1cncc(-c2nc(NCc3ccccc3)c3c(-c4ccccc4)ccn3n2)c1.O=Cc1cncc(B(O)O)c1
InChIInChI=1S/C27H23N5O2.C25H19N5O.C19H15ClN4.C6H6BNO3/c33-24(34)12-11-20-15-22(18-28-16-20)26-30-27(29-17-19-7-3-1-4-8-19)25-23(13-14-32(25)31-26)21-9-5-2-6-10-21;31-17-19-13-21(16-26-14-19)24-28-25(27-15-18-7-3-1-4-8-18)23-22(11-12-30(23)29-24)20-9-5-2-6-10-20;20-19-22-18(21-13-14-7-3-1-4-8-14)17-16(11-12-24(17)23-19)15-9-5-2-6-10-15;9-4-5-1-6(7(10)11)3-8-2-5/h1-10,13-16,18H,11-12,17H2,(H,33,34)(H,29,30,31);1-14,16-17H,15H2,(H,27,28,29);1-12H,13H2,(H,21,22,23);1-4,10-11H
InChIKeyJTKSWQVUNXLDPS-UHFFFAOYSA-N
MW1340.71 g/mol
LogP13.21
Rot. Bonds20

About 5-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]pyridine-3-carbaldehyde;3-[5-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-3-pyridinyl]propanoic acid;N-benzyl-2-chloro-5-phenylpyrrolo[2,1-f][1,2,4]triazin-4-amine;(5-formyl-3-pyridinyl)boronic acid

5-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]pyridine-3-carbaldehyde;3-[5-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-3-pyridinyl]propanoic acid;N-benzyl-2-chloro-5-phenylpyrrolo[2,1-f][1,2,4]triazin-4-amine;(5-formyl-3-pyridinyl)boronic acid (PubChem CID 159018779) has the molecular formula C77H63BClN15O6 and a molecular weight of 1340.71 g/mol. Its IUPAC name is 5-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]pyridine-3-carbaldehyde;3-[5-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-3-pyridinyl]propanoic acid;N-benzyl-2-chloro-5-phenylpyrrolo[2,1-f][1,2,4]triazin-4-amine;(5-formyl-3-pyridinyl)boronic acid.

Molecular Properties

Compound Name5-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]pyridine-3-carbaldehyde;3-[5-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-3-pyridinyl]propanoic acid;N-benzyl-2-chloro-5-phenylpyrrolo[2,1-f][1,2,4]triazin-4-amine;(5-formyl-3-pyridinyl)boronic acid
PubChem CID159018779
Molecular FormulaC77H63BClN15O6
Molecular Weight1340.71 g/mol
Exact Mass1339.49
IUPAC Name5-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]pyridine-3-carbaldehyde;3-[5-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-3-pyridinyl]propanoic acid;N-benzyl-2-chloro-5-phenylpyrrolo[2,1-f][1,2,4]triazin-4-amine;(5-formyl-3-pyridinyl)boronic acid
SMILESClc1nc(NCc2ccccc2)c2c(-c3ccccc3)ccn2n1.O=C(O)CCc1cncc(-c2nc(NCc3ccccc3)c3c(-c4ccccc4)ccn3n2)c1.O=Cc1cncc(-c2nc(NCc3ccccc3)c3c(-c4ccccc4)ccn3n2)c1.O=Cc1cncc(B(O)O)c1
InChIInChI=1S/C27H23N5O2.C25H19N5O.C19H15ClN4.C6H6BNO3/c33-24(34)12-11-20-15-22(18-28-16-20)26-30-27(29-17-19-7-3-1-4-8-19)25-23(13-14-32(25)31-26)21-9-5-2-6-10-21;31-17-19-13-21(16-26-14-19)24-28-25(27-15-18-7-3-1-4-8-18)23-22(11-12-30(23)29-24)20-9-5-2-6-10-20;20-19-22-18(21-13-14-7-3-1-4-8-14)17-16(11-12-24(17)23-19)15-9-5-2-6-10-15;9-4-5-1-6(7(10)11)3-8-2-5/h1-10,13-16,18H,11-12,17H2,(H,33,34)(H,29,30,31);1-14,16-17H,15H2,(H,27,28,29);1-12H,13H2,(H,21,22,23);1-4,10-11H
InChIKeyJTKSWQVUNXLDPS-UHFFFAOYSA-N
XLogP13.21
TPSA277.23 Ų
H-Bond Donors6
H-Bond Acceptors20
Rotatable Bonds20
Heavy Atoms100
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001340.71
LogP ≤ 513.21
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

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

Analyze 5-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]pyridine-3-carbaldehyde;3-[5-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-3-pyridinyl]propanoic acid;N-benzyl-2-chloro-5-phenylpyrrolo[2,1-f][1,2,4]triazin-4-amine;(5-formyl-3-pyridinyl)boronic acid with MolForge

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Related Compounds

N-[4-[3-[[5-(3-aminopiperidin-1-yl)-3-ethylpyrazolo[1,5-a]pyrimidin-7-yl]amino]piperidine-1-carbonyl]phenyl]prop-2-enamide;N-[4-[3-[[5-[[4-(dimethylamino)cyclohexyl]amino]-3-ethylpyrazolo[1,5-a]pyrimidin-7-yl]amino]piperidine-1-carbonyl]phenyl]prop-2-enamide;N-[4-[3-[[2-[2-(2-hydroxyethyl)piperidin-1-yl]-9-propan-2-ylpurin-6-yl]amino]piperidine-1-carbonyl]phenyl]prop-2-enamide
CID 157701838
Potassium;5-[5-phenyl-4-(pyridin-2-ylmethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyridine-3-carbonitrile;bis(5-[5-phenyl-4-(pyridin-2-ylmethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyridine-3-carboxylic acid);hydroxide
CID 157719018
1-[5-[7-(4-hydroxycyclohexyl)-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]-3-pyridinyl]ethanone;4-[2-[[(2S)-1-methoxypropan-2-yl]amino]-5-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;4-[2-[[(2S)-1-methoxypropan-2-yl]amino]-5-(6-morpholin-4-yl-3-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol
CID 157792949
4-aminobenzoic acid;1-[4-[4-(dimethylamino)piperidine-1-carbonyl]phenyl]-3-[4-[4-[(3R)-3-methylmorpholin-4-yl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]phenyl]urea;N,N-dimethylpiperidin-4-amine;methane;4-[4-[(3R)-3-methylmorpholin-4-yl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]aniline;4-[[4-[4-[(3R)-3-methylmorpholin-4-yl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]phenyl]carbamoylamino]benzoic acid
CID 158011308
Magnesium;5-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]pyridine-3-carbaldehyde;bis(1-[5-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-3-pyridinyl]ethanol);carbanide;bromide
CID 158274306
N-[3-[[5-(3-aminopiperidin-1-yl)-3-ethylpyrazolo[1,5-a]pyrimidin-7-yl]amino]phenyl]-4-(buta-1,3-dien-2-ylamino)benzamide;N-[3-[[2-(3-aminopiperidin-1-yl)-9-propan-2-ylpurin-6-yl]amino]phenyl]-4-(buta-1,3-dien-2-ylamino)benzamide;2-[1-[6-[3-(buta-1,3-dien-2-ylamino)anilino]-9-propan-2-ylpurin-2-yl]piperidin-2-yl]ethanol
CID 158329060
bis(1-[5-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-2-pyridinyl]ethanone);N-benzyl-2-(6-methyl-3-pyridinyl)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-4-amine
CID 158532700
CID 158904695
CID 158904695
N-benzyl-2-chloro-5-phenylpyrrolo[2,1-f][1,2,4]triazin-4-amine;ethyl 5-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]pyridine-3-carboxylate;ethyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-3-carboxylate
CID 159289299
1-[5-[7-(4-hydroxycyclohexyl)-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]-3-pyridinyl]ethanone;N-[(2S)-1-methoxypropan-2-yl]-7-(4-methylcyclohexyl)-5-(6-methyl-3-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-2-amine;N-[(2S)-1-methoxypropan-2-yl]-7-(4-methylcyclohexyl)-5-(6-morpholin-4-yl-3-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-2-amine
CID 159538301
Sodium;3-[5-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-3-pyridinyl]propanoic acid;methyl 3-[5-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-3-pyridinyl]propanoate;hydroxide
CID 159563193
Azane;5-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]pyridine-3-carboxamide;ethyl 5-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]pyridine-3-carboxylate
CID 159631174

Frequently Asked Questions

What is the IUPAC name of 5-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]pyridine-3-carbaldehyde;3-[5-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-3-pyridinyl]propanoic acid;N-benzyl-2-chloro-5-phenylpyrrolo[2,1-f][1,2,4]triazin-4-amine;(5-formyl-3-pyridinyl)boronic acid?
The IUPAC name of 5-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]pyridine-3-carbaldehyde;3-[5-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-3-pyridinyl]propanoic acid;N-benzyl-2-chloro-5-phenylpyrrolo[2,1-f][1,2,4]triazin-4-amine;(5-formyl-3-pyridinyl)boronic acid (CID 159018779) is 5-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]pyridine-3-carbaldehyde;3-[5-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-3-pyridinyl]propanoic acid;N-benzyl-2-chloro-5-phenylpyrrolo[2,1-f][1,2,4]triazin-4-amine;(5-formyl-3-pyridinyl)boronic acid.
What is the SMILES notation for 5-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]pyridine-3-carbaldehyde;3-[5-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-3-pyridinyl]propanoic acid;N-benzyl-2-chloro-5-phenylpyrrolo[2,1-f][1,2,4]triazin-4-amine;(5-formyl-3-pyridinyl)boronic acid?
The canonical SMILES for 5-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]pyridine-3-carbaldehyde;3-[5-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-3-pyridinyl]propanoic acid;N-benzyl-2-chloro-5-phenylpyrrolo[2,1-f][1,2,4]triazin-4-amine;(5-formyl-3-pyridinyl)boronic acid is Clc1nc(NCc2ccccc2)c2c(-c3ccccc3)ccn2n1.O=C(O)CCc1cncc(-c2nc(NCc3ccccc3)c3c(-c4ccccc4)ccn3n2)c1.O=Cc1cncc(-c2nc(NCc3ccccc3)c3c(-c4ccccc4)ccn3n2)c1.O=Cc1cncc(B(O)O)c1.
What is the InChIKey of 5-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]pyridine-3-carbaldehyde;3-[5-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-3-pyridinyl]propanoic acid;N-benzyl-2-chloro-5-phenylpyrrolo[2,1-f][1,2,4]triazin-4-amine;(5-formyl-3-pyridinyl)boronic acid?
The InChIKey is JTKSWQVUNXLDPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23N5O2.C25H19N5O.C19H15ClN4.C6H6BNO3/c33-24(34)12-11-20-15-22(18-28-16-20)26-30-27(29-17-19-7-3-1-4-8-19)25-23(13-14-32(25)31-26)21-9-5-2-6-10-21;31-17-19-13-21(16-26-14-19)24-28-25(27-15-18-7-3-1-4-8-18)23-22(11-12-30(23)29-24)20-9-5-2-6-10-20;20-19-22-18(21-13-14-7-3-1-4-8-14)17-16(11-12-24(17)23-19)15-9-5-2-6-10-15;9-4-5-1-6(7(10)11)3-8-2-5/h1-10,13-16,18H,11-12,17H2,(H,33,34)(H,29,30,31);1-14,16-17H,15H2,(H,27,28,29);1-12H,13H2,(H,21,22,23);1-4,10-11H.
What are the key properties of 5-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]pyridine-3-carbaldehyde;3-[5-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-3-pyridinyl]propanoic acid;N-benzyl-2-chloro-5-phenylpyrrolo[2,1-f][1,2,4]triazin-4-amine;(5-formyl-3-pyridinyl)boronic acid?
5-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]pyridine-3-carbaldehyde;3-[5-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-3-pyridinyl]propanoic acid;N-benzyl-2-chloro-5-phenylpyrrolo[2,1-f][1,2,4]triazin-4-amine;(5-formyl-3-pyridinyl)boronic acid has a molecular weight of 1340.71 g/mol, XLogP of 13.21, 20 rotatable bonds, 6 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]pyridine-3-carbaldehyde;3-[5-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-3-pyridinyl]propanoic acid;N-benzyl-2-chloro-5-phenylpyrrolo[2,1-f][1,2,4]triazin-4-amine;(5-formyl-3-pyridinyl)boronic acid is sourced from PubChem (CID 159018779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).