N-tert-butyl-3-[2-[(2,3-dimethylbenzimidazol-5-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]benzenesulfonamide

C25H27N7O2S — CID 66712522

IUPACN-tert-butyl-3-[2-[(2,3-dimethylbenzimidazol-5-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]benzenesulfonamide
SMILESCc1nc2ccc(Nc3ncc4ccc(-c5cccc(S(=O)(=O)NC(C)(C)C)c5)n4n3)cc2n1C
InChIInChI=1S/C25H27N7O2S/c1-16-27-21-11-9-18(14-23(21)31(16)5)28-24-26-15-19-10-12-22(32(19)29-24)17-7-6-8-20(13-17)35(33,34)30-25(2,3)4/h6-15,30H,1-5H3,(H,28,29)
InChIKeyBMPHIDHMPPINSY-UHFFFAOYSA-N
MW489.61 g/mol
LogP4.41
Rot. Bonds5

About N-tert-butyl-3-[2-[(2,3-dimethylbenzimidazol-5-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]benzenesulfonamide

N-tert-butyl-3-[2-[(2,3-dimethylbenzimidazol-5-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]benzenesulfonamide (PubChem CID 66712522) has the molecular formula C25H27N7O2S and a molecular weight of 489.61 g/mol. Its IUPAC name is N-tert-butyl-3-[2-[(2,3-dimethylbenzimidazol-5-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]benzenesulfonamide.

Molecular Properties

Compound NameN-tert-butyl-3-[2-[(2,3-dimethylbenzimidazol-5-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]benzenesulfonamide
PubChem CID66712522
Molecular FormulaC25H27N7O2S
Molecular Weight489.61 g/mol
Exact Mass489.19
IUPAC NameN-tert-butyl-3-[2-[(2,3-dimethylbenzimidazol-5-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]benzenesulfonamide
SMILESCc1nc2ccc(Nc3ncc4ccc(-c5cccc(S(=O)(=O)NC(C)(C)C)c5)n4n3)cc2n1C
InChIInChI=1S/C25H27N7O2S/c1-16-27-21-11-9-18(14-23(21)31(16)5)28-24-26-15-19-10-12-22(32(19)29-24)17-7-6-8-20(13-17)35(33,34)30-25(2,3)4/h6-15,30H,1-5H3,(H,28,29)
InChIKeyBMPHIDHMPPINSY-UHFFFAOYSA-N
XLogP4.41
TPSA106.21 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.61
LogP ≤ 54.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

N-[5-[[7-[3-(tert-butylsulfamoyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-2-methylphenyl]acetamide
CID 66712508
N-tert-butyl-3-[2-[3-(4-methylpiperazine-1-carbonyl)anilino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]benzenesulfonamide
CID 66711584
N-tert-butyl-3-[2-[(2,2-dimethyl-3-oxo-4H-1,4-benzoxazin-6-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]benzenesulfonamide
CID 66712462
N-tert-butyl-3-(2-methylsulfinylpyrrolo[2,1-f][1,2,4]triazin-7-yl)benzenesulfonamide
CID 66711063
N-tert-butyl-3-[2-[3-fluoro-4-[4-(2-hydroxypropyl)piperazin-1-yl]anilino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]benzenesulfonamide
CID 66712752
N-(3H-benzimidazol-5-yl)-7-(3-ethylsulfonylphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-amine
CID 66712140
N-(3-methylbenzimidazol-5-yl)-7-(4-methylsulfonylphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-amine
CID 66712281
3-[2-(3-acetamidoanilino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-tert-butylbenzamide
CID 66712274
N-tert-butyl-3-[2-[4-[1-[(2S)-2,3-dihydroxypropyl]piperidin-4-yl]-2-methoxyanilino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]benzenesulfonamide
CID 66711712
7-(3-methylsulfonylphenyl)-N-(4-morpholin-4-ylphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-amine
CID 66710786
N-cyclopropyl-3-[2-(4-morpholin-4-ylanilino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]benzenesulfonamide
CID 66711965
4-[4-[[7-(3-methylsulfonylphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperidin-3-ol
CID 66711998

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-3-[2-[(2,3-dimethylbenzimidazol-5-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]benzenesulfonamide?
The IUPAC name of N-tert-butyl-3-[2-[(2,3-dimethylbenzimidazol-5-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]benzenesulfonamide (CID 66712522) is N-tert-butyl-3-[2-[(2,3-dimethylbenzimidazol-5-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]benzenesulfonamide.
What is the SMILES notation for N-tert-butyl-3-[2-[(2,3-dimethylbenzimidazol-5-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]benzenesulfonamide?
The canonical SMILES for N-tert-butyl-3-[2-[(2,3-dimethylbenzimidazol-5-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]benzenesulfonamide is Cc1nc2ccc(Nc3ncc4ccc(-c5cccc(S(=O)(=O)NC(C)(C)C)c5)n4n3)cc2n1C.
What is the InChIKey of N-tert-butyl-3-[2-[(2,3-dimethylbenzimidazol-5-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]benzenesulfonamide?
The InChIKey is BMPHIDHMPPINSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N7O2S/c1-16-27-21-11-9-18(14-23(21)31(16)5)28-24-26-15-19-10-12-22(32(19)29-24)17-7-6-8-20(13-17)35(33,34)30-25(2,3)4/h6-15,30H,1-5H3,(H,28,29).
What are the key properties of N-tert-butyl-3-[2-[(2,3-dimethylbenzimidazol-5-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]benzenesulfonamide?
N-tert-butyl-3-[2-[(2,3-dimethylbenzimidazol-5-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]benzenesulfonamide has a molecular weight of 489.61 g/mol, XLogP of 4.41, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-3-[2-[(2,3-dimethylbenzimidazol-5-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]benzenesulfonamide is sourced from PubChem (CID 66712522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).