5-[1-(benzylamino)-8-phenylpyrrolo[1,2-d][1,2,4]triazin-4-yl]-N-tert-butylpyridine-3-sulfonamide;5-[1-(benzylamino)-8-phenylpyrrolo[1,2-d][1,2,4]triazin-4-yl]pyridine-3-sulfonamide

C52H48N12O4S2 — CID 158803426

IUPAC5-[1-(benzylamino)-8-phenylpyrrolo[1,2-d][1,2,4]triazin-4-yl]-N-tert-butylpyridine-3-sulfonamide;5-[1-(benzylamino)-8-phenylpyrrolo[1,2-d][1,2,4]triazin-4-yl]pyridine-3-sulfonamide
SMILESCC(C)(C)NS(=O)(=O)c1cncc(-c2nnc(NCc3ccccc3)c3c(-c4ccccc4)ccn23)c1.NS(=O)(=O)c1cncc(-c2nnc(NCc3ccccc3)c3c(-c4ccccc4)ccn23)c1
InChIInChI=1S/C28H28N6O2S.C24H20N6O2S/c1-28(2,3)33-37(35,36)23-16-22(18-29-19-23)27-32-31-26(30-17-20-10-6-4-7-11-20)25-24(14-15-34(25)27)21-12-8-5-9-13-21;25-33(31,32)20-13-19(15-26-16-20)24-29-28-23(27-14-17-7-3-1-4-8-17)22-21(11-12-30(22)24)18-9-5-2-6-10-18/h4-16,18-19,33H,17H2,1-3H3,(H,30,31);1-13,15-16H,14H2,(H,27,28)(H2,25,31,32)
InChIKeyITTUNTJFHSCDPR-UHFFFAOYSA-N
MW969.17 g/mol
LogP8.86
Rot. Bonds13

About 5-[1-(benzylamino)-8-phenylpyrrolo[1,2-d][1,2,4]triazin-4-yl]-N-tert-butylpyridine-3-sulfonamide;5-[1-(benzylamino)-8-phenylpyrrolo[1,2-d][1,2,4]triazin-4-yl]pyridine-3-sulfonamide

5-[1-(benzylamino)-8-phenylpyrrolo[1,2-d][1,2,4]triazin-4-yl]-N-tert-butylpyridine-3-sulfonamide;5-[1-(benzylamino)-8-phenylpyrrolo[1,2-d][1,2,4]triazin-4-yl]pyridine-3-sulfonamide (PubChem CID 158803426) has the molecular formula C52H48N12O4S2 and a molecular weight of 969.17 g/mol. Its IUPAC name is 5-[1-(benzylamino)-8-phenylpyrrolo[1,2-d][1,2,4]triazin-4-yl]-N-tert-butylpyridine-3-sulfonamide;5-[1-(benzylamino)-8-phenylpyrrolo[1,2-d][1,2,4]triazin-4-yl]pyridine-3-sulfonamide.

Molecular Properties

Compound Name5-[1-(benzylamino)-8-phenylpyrrolo[1,2-d][1,2,4]triazin-4-yl]-N-tert-butylpyridine-3-sulfonamide;5-[1-(benzylamino)-8-phenylpyrrolo[1,2-d][1,2,4]triazin-4-yl]pyridine-3-sulfonamide
PubChem CID158803426
Molecular FormulaC52H48N12O4S2
Molecular Weight969.17 g/mol
Exact Mass968.34
IUPAC Name5-[1-(benzylamino)-8-phenylpyrrolo[1,2-d][1,2,4]triazin-4-yl]-N-tert-butylpyridine-3-sulfonamide;5-[1-(benzylamino)-8-phenylpyrrolo[1,2-d][1,2,4]triazin-4-yl]pyridine-3-sulfonamide
SMILESCC(C)(C)NS(=O)(=O)c1cncc(-c2nnc(NCc3ccccc3)c3c(-c4ccccc4)ccn23)c1.NS(=O)(=O)c1cncc(-c2nnc(NCc3ccccc3)c3c(-c4ccccc4)ccn23)c1
InChIInChI=1S/C28H28N6O2S.C24H20N6O2S/c1-28(2,3)33-37(35,36)23-16-22(18-29-19-23)27-32-31-26(30-17-20-10-6-4-7-11-20)25-24(14-15-34(25)27)21-12-8-5-9-13-21;25-33(31,32)20-13-19(15-26-16-20)24-29-28-23(27-14-17-7-3-1-4-8-17)22-21(11-12-30(22)24)18-9-5-2-6-10-18/h4-16,18-19,33H,17H2,1-3H3,(H,30,31);1-13,15-16H,14H2,(H,27,28)(H2,25,31,32)
InChIKeyITTUNTJFHSCDPR-UHFFFAOYSA-N
XLogP8.86
TPSA216.55 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds13
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500969.17
LogP ≤ 58.86
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Analyze 5-[1-(benzylamino)-8-phenylpyrrolo[1,2-d][1,2,4]triazin-4-yl]-N-tert-butylpyridine-3-sulfonamide;5-[1-(benzylamino)-8-phenylpyrrolo[1,2-d][1,2,4]triazin-4-yl]pyridine-3-sulfonamide with MolForge

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Related Compounds

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N,N-dimethyl-4-[6-(1H-pyrrolo[2,3-b]pyridin-4-yl)imidazo[1,2-b]pyridazin-3-yl]benzenesulfonamide
CID 118720611
1-[6-[5-(Tert-butylsulfamoyl)-3-pyridinyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-3-(2-pyrazin-2-ylethyl)urea
CID 70682086
N-methyl-4-[4-(pyridin-4-ylamino)pyrrolo[2,1-f][1,2,4]triazin-6-yl]benzenesulfonamide
CID 118711863
3-[4-amino-5-(2-cyclohexylpyrazol-3-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-methylbenzenesulfonamide
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2,4-difluoro-N-[6-[2-[(2-methylpyrimidin-4-yl)amino]-4-pyridinyl]pyrazolo[1,5-a]pyridin-4-yl]benzenesulfonamide
CID 118249309
5-[3-(2,2-difluoroethyl)-2-methylimidazo[4,5-b]pyridin-5-yl]-N-(1-methylsulfonylpiperidin-4-yl)pyrrolo[2,1-f][1,2,4]triazin-2-amine
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FLT3 inhibitor 34f
CID 169422741
5-(4-(Benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)pyridine-3-sulfonamide
CID 78323676
US10544143, Example 151
CID 138686392
3-[6-[(4-aminocyclohexyl)amino]-8-(4-pyrrolidin-1-ylsulfonylanilino)imidazo[1,2-b]pyridazin-3-yl]-N,N-dimethylbenzenesulfonamide
CID 172466882

Frequently Asked Questions

What is the IUPAC name of 5-[1-(benzylamino)-8-phenylpyrrolo[1,2-d][1,2,4]triazin-4-yl]-N-tert-butylpyridine-3-sulfonamide;5-[1-(benzylamino)-8-phenylpyrrolo[1,2-d][1,2,4]triazin-4-yl]pyridine-3-sulfonamide?
The IUPAC name of 5-[1-(benzylamino)-8-phenylpyrrolo[1,2-d][1,2,4]triazin-4-yl]-N-tert-butylpyridine-3-sulfonamide;5-[1-(benzylamino)-8-phenylpyrrolo[1,2-d][1,2,4]triazin-4-yl]pyridine-3-sulfonamide (CID 158803426) is 5-[1-(benzylamino)-8-phenylpyrrolo[1,2-d][1,2,4]triazin-4-yl]-N-tert-butylpyridine-3-sulfonamide;5-[1-(benzylamino)-8-phenylpyrrolo[1,2-d][1,2,4]triazin-4-yl]pyridine-3-sulfonamide.
What is the SMILES notation for 5-[1-(benzylamino)-8-phenylpyrrolo[1,2-d][1,2,4]triazin-4-yl]-N-tert-butylpyridine-3-sulfonamide;5-[1-(benzylamino)-8-phenylpyrrolo[1,2-d][1,2,4]triazin-4-yl]pyridine-3-sulfonamide?
The canonical SMILES for 5-[1-(benzylamino)-8-phenylpyrrolo[1,2-d][1,2,4]triazin-4-yl]-N-tert-butylpyridine-3-sulfonamide;5-[1-(benzylamino)-8-phenylpyrrolo[1,2-d][1,2,4]triazin-4-yl]pyridine-3-sulfonamide is CC(C)(C)NS(=O)(=O)c1cncc(-c2nnc(NCc3ccccc3)c3c(-c4ccccc4)ccn23)c1.NS(=O)(=O)c1cncc(-c2nnc(NCc3ccccc3)c3c(-c4ccccc4)ccn23)c1.
What is the InChIKey of 5-[1-(benzylamino)-8-phenylpyrrolo[1,2-d][1,2,4]triazin-4-yl]-N-tert-butylpyridine-3-sulfonamide;5-[1-(benzylamino)-8-phenylpyrrolo[1,2-d][1,2,4]triazin-4-yl]pyridine-3-sulfonamide?
The InChIKey is ITTUNTJFHSCDPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N6O2S.C24H20N6O2S/c1-28(2,3)33-37(35,36)23-16-22(18-29-19-23)27-32-31-26(30-17-20-10-6-4-7-11-20)25-24(14-15-34(25)27)21-12-8-5-9-13-21;25-33(31,32)20-13-19(15-26-16-20)24-29-28-23(27-14-17-7-3-1-4-8-17)22-21(11-12-30(22)24)18-9-5-2-6-10-18/h4-16,18-19,33H,17H2,1-3H3,(H,30,31);1-13,15-16H,14H2,(H,27,28)(H2,25,31,32).
What are the key properties of 5-[1-(benzylamino)-8-phenylpyrrolo[1,2-d][1,2,4]triazin-4-yl]-N-tert-butylpyridine-3-sulfonamide;5-[1-(benzylamino)-8-phenylpyrrolo[1,2-d][1,2,4]triazin-4-yl]pyridine-3-sulfonamide?
5-[1-(benzylamino)-8-phenylpyrrolo[1,2-d][1,2,4]triazin-4-yl]-N-tert-butylpyridine-3-sulfonamide;5-[1-(benzylamino)-8-phenylpyrrolo[1,2-d][1,2,4]triazin-4-yl]pyridine-3-sulfonamide has a molecular weight of 969.17 g/mol, XLogP of 8.86, 13 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(benzylamino)-8-phenylpyrrolo[1,2-d][1,2,4]triazin-4-yl]-N-tert-butylpyridine-3-sulfonamide;5-[1-(benzylamino)-8-phenylpyrrolo[1,2-d][1,2,4]triazin-4-yl]pyridine-3-sulfonamide is sourced from PubChem (CID 158803426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).