1-((5-Methanesulfonamidoindol-2-yl)carbonyl)-4-(N-methyl-N-(3-((1,1-dimethylethyl)amino)-2-pyridinyl)amino)piperidine
Basic information
- CAS
177577-59-2- Standard SMILES
CN(c1ncccc1NC(C)(C)C)C1CCN(C(=O)c2cc3cc(NS(C)(=O)=O)ccc3[nH]2)CC1- InChIKey
LBKLPWXCROFAEP-UHFFFAOYSA-N- Molecular formula
- C25H34N6O3S
- Average molar mass
- 498.6 g/mol
- Monoisotopic mass
- 498.24131014
Names & identifiers
- Preferred name
- 1-((5-Methanesulfonamidoindol-2-yl)carbonyl)-4-(N-methyl-N-(3-((1,1-dimethylethyl)amino)-2-pyridinyl)amino)piperidine
- IUPAC
- N-[2-[4-[[3-(tert-butylamino)-2-pyridinyl]-methylamino]piperidine-1-carbonyl]-1H-indol-5-yl]methanesulfonamide
- English name
- Methanesulfonamide, N-[2-[[4-[[3-[(1,1-dimethylethyl)amino]-2-pyridinyl]methylamino]-1-piperidinyl]carbonyl]-1H-indol-5-yl]-
- Molecular formula
- C25H34N6O3S
- Molecular weight
- 498.64
Names & synonyms
177577-59-2U 951331-MSAI-PAPU-95133CHEMBL3384351-((5-Methanesulfonamidoindol-2-yl)carbonyl)-4-(N-methyl-N-(3-((1,1-dimethylethyl)amino)-2-pyridinyl)amino)piperidine1-[(5-Methanesulfonamidoindol-2-yl)carbonyl]-4-[N-methyl-N-[3-[(1,1-dimethylethyl)amino]-2-pyridinyl]amino]piperidine4-Piperidinamine, N-(3-((1,1-dimethylethyl)amino)-2-pyridinyl)-N-methyl-1-((5-((methylsulfonyl)amino)-1H-indol-2-yl)carbonyl)-4-Piperidinamine, N-[3-[(1,1-dimethylethyl)amino]-2-pyridinyl]-N-methyl-1-[[5-[(methylsulfonyl)amino]-1H-indol-2-yl]carbonyl]-N-[2-[4-[[3-(tert-butylamino)pyridin-2-yl]-methylamino]piperidine-1-carbonyl]-1H-indol-5-yl]methanesulfonamideBDBM1951orb1739268
Show more names
Methanesulfonamide, N-[2-[[4-[[3-[(1,1-dimethylethyl)amino]-2-pyridinyl]methylamino]-1-piperidinyl]carbonyl]-1H-indol-5-yl]-
DTXSID70170345N-[2-(4-{[3-(tert-butylamino)pyridin-2-yl](methyl)amino}piperidine-1-carbonyl)-1H-indol-5-yl]methanesulfonamideN-[2-[4-[[3-(tert-butylamino)-2-pyridyl]-methyl-amino]piperidine-1-carbonyl]-1H-indol-5-yl]methanesulfonamideN-{2-[(4-{[3-(tert-butylamino)pyridin-2-yl](methyl)amino}piperidin-1-yl)carbonyl]-1H-indol-5-yl}methanesulfonamide
Properties
Computed structural properties
- XLogP
- 3.4
- Topological polar surface area
- 119 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 7
- Heavy atoms
- 35
- Formal charge
- 0
- Complexity
- 833
Physicochemical properties
- Boiling point
- 728.1 · 728.1±70.0 °C(Predicted)
- Density
- 1.336 · 1.336±0.06 g/cm3(Predicted)
- pka
- 9.04 · 9.04±0.30(Predicted)
Chemistry & industry
Applications
DescriptionU 95133 is a potent, broad-spectrum nonnucleoside reverse transcriptase inhibitor of drug-resistant isolates of human immunodeficiency virus type 1.
Related reactions
0 records
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Compound notes
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