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

C28H25N5O — CID 118124144

IUPAC4-[5-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-3-pyridinyl]butan-2-one
SMILESCC(=O)CCc1cncc(-c2nc(NCc3ccccc3)c3c(-c4ccccc4)ccn3n2)c1
InChIInChI=1S/C28H25N5O/c1-20(34)12-13-22-16-24(19-29-17-22)27-31-28(30-18-21-8-4-2-5-9-21)26-25(14-15-33(26)32-27)23-10-6-3-7-11-23/h2-11,14-17,19H,12-13,18H2,1H3,(H,30,31,32)
InChIKeyZWHDKTJYNXTCHF-UHFFFAOYSA-N
MW447.54 g/mol
LogP5.59
Rot. Bonds8

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

4-[5-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-3-pyridinyl]butan-2-one (PubChem CID 118124144) has the molecular formula C28H25N5O and a molecular weight of 447.54 g/mol. Its IUPAC name is 4-[5-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-3-pyridinyl]butan-2-one.

Molecular Properties

Compound Name4-[5-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-3-pyridinyl]butan-2-one
PubChem CID118124144
Molecular FormulaC28H25N5O
Molecular Weight447.54 g/mol
Exact Mass447.21
IUPAC Name4-[5-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-3-pyridinyl]butan-2-one
SMILESCC(=O)CCc1cncc(-c2nc(NCc3ccccc3)c3c(-c4ccccc4)ccn3n2)c1
InChIInChI=1S/C28H25N5O/c1-20(34)12-13-22-16-24(19-29-17-22)27-31-28(30-18-21-8-4-2-5-9-21)26-25(14-15-33(26)32-27)23-10-6-3-7-11-23/h2-11,14-17,19H,12-13,18H2,1H3,(H,30,31,32)
InChIKeyZWHDKTJYNXTCHF-UHFFFAOYSA-N
XLogP5.59
TPSA72.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.54
LogP ≤ 55.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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CID 5459373
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7-(5-Methylimidazo[1,5-b]pyridazin-7-yl)-1-phenyl-1-heptanone
CID 455577
N-{6-[(2s)-2-Methylpyrrolidin-1-Yl]pyridin-2-Yl}-6-Phenylimidazo[1,2-B]pyridazin-8-Amine
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CID 133107906
4-[4-(5-Benzylpyrimidin-2-yl)piperazin-1-yl]-6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazine
CID 118032839
3-Cyclohexyl-1,8-dimethyl-5-[4-(2-methyl-imidazo[4,5-c]pyridin-1-yl)-phenyl]-6,8-dihydro-1H-pyrazolo[3,4-b][1,4]diazepin-7-one
CID 10027595
1,3-Dimethyl-7-[4-(2-methyl-imidazo[4,5-c]pyridin-1-yl)-phenyl]-4,6-dihydro-1H-pyrazolo[3,4-b][1,4]diazepin-5-one
CID 10068655
1,8-Dimethyl-5-[4-(2-methyl-imidazo[4,5-c]pyridin-1-yl)-phenyl]-3-phenyl-6,8-dihydro-1H-pyrazolo[3,4-b][1,4]diazepin-7-one
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1-[3-(4-Amino-7-propan-2-ylpyrrolo[2,1-f][1,2,4]triazine-5-carbonyl)phenyl]-3-phenylurea
CID 16739794
2-(4-fluorophenyl)-1-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]piperazin-1-yl]ethanone
CID 53326206

Frequently Asked Questions

What is the IUPAC name of 4-[5-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-3-pyridinyl]butan-2-one?
The IUPAC name of 4-[5-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-3-pyridinyl]butan-2-one (CID 118124144) is 4-[5-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-3-pyridinyl]butan-2-one.
What is the SMILES notation for 4-[5-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-3-pyridinyl]butan-2-one?
The canonical SMILES for 4-[5-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-3-pyridinyl]butan-2-one is CC(=O)CCc1cncc(-c2nc(NCc3ccccc3)c3c(-c4ccccc4)ccn3n2)c1.
What is the InChIKey of 4-[5-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-3-pyridinyl]butan-2-one?
The InChIKey is ZWHDKTJYNXTCHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25N5O/c1-20(34)12-13-22-16-24(19-29-17-22)27-31-28(30-18-21-8-4-2-5-9-21)26-25(14-15-33(26)32-27)23-10-6-3-7-11-23/h2-11,14-17,19H,12-13,18H2,1H3,(H,30,31,32).
What are the key properties of 4-[5-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-3-pyridinyl]butan-2-one?
4-[5-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-3-pyridinyl]butan-2-one has a molecular weight of 447.54 g/mol, XLogP of 5.59, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-3-pyridinyl]butan-2-one is sourced from PubChem (CID 118124144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).