About N-[2-[(2S)-2-[5-[[(1R,4R)-2-azabicyclo[2.2.1]heptan-5-yl]amino]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-methylphenyl]methanesulfonamide;N-[4-chloro-2-[(2S)-2-[5-[(2R,5S)-2,5-dimethylpiperazin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide;N-[2-[(2S)-2-[5-(3,5-dimethylpiperazin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-methylphenyl]methanesulfonamide;methane;(2R)-4-[2-[(2S)-1-[2-(methanesulfonamido)-5-methylbenzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]-N-methylpiperazine-2-carboxamide;N-[4-methyl-2-[(2S)-2-[6-methyl-5-[(3S)-3-propan-2-ylpiperazin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide
N-[2-[(2S)-2-[5-[[(1R,4R)-2-azabicyclo[2.2.1]heptan-5-yl]amino]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-methylphenyl]methanesulfonamide;N-[4-chloro-2-[(2S)-2-[5-[(2R,5S)-2,5-dimethylpiperazin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide;N-[2-[(2S)-2-[5-(3,5-dimethylpiperazin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-methylphenyl]methanesulfonamide;methane;(2R)-4-[2-[(2S)-1-[2-(methanesulfonamido)-5-methylbenzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]-N-methylpiperazine-2-carboxamide;N-[4-methyl-2-[(2S)-2-[6-methyl-5-[(3S)-3-propan-2-ylpiperazin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide (PubChem CID 158059932) has the molecular formula C136H185ClN36O16S5
and a molecular weight of 2776.00 g/mol. Its IUPAC name is N-[2-[(2S)-2-[5-[[(1R,4R)-2-azabicyclo[2.2.1]heptan-5-yl]amino]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-methylphenyl]methanesulfonamide;N-[4-chloro-2-[(2S)-2-[5-[(2R,5S)-2,5-dimethylpiperazin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide;N-[2-[(2S)-2-[5-(3,5-dimethylpiperazin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-methylphenyl]methanesulfonamide;methane;(2R)-4-[2-[(2S)-1-[2-(methanesulfonamido)-5-methylbenzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]-N-methylpiperazine-2-carboxamide;N-[4-methyl-2-[(2S)-2-[6-methyl-5-[(3S)-3-propan-2-ylpiperazin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide.
Frequently Asked Questions
What is the IUPAC name of N-[2-[(2S)-2-[5-[[(1R,4R)-2-azabicyclo[2.2.1]heptan-5-yl]amino]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-methylphenyl]methanesulfonamide;N-[4-chloro-2-[(2S)-2-[5-[(2R,5S)-2,5-dimethylpiperazin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide;N-[2-[(2S)-2-[5-(3,5-dimethylpiperazin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-methylphenyl]methanesulfonamide;methane;(2R)-4-[2-[(2S)-1-[2-(methanesulfonamido)-5-methylbenzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]-N-methylpiperazine-2-carboxamide;N-[4-methyl-2-[(2S)-2-[6-methyl-5-[(3S)-3-propan-2-ylpiperazin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide?
The IUPAC name of N-[2-[(2S)-2-[5-[[(1R,4R)-2-azabicyclo[2.2.1]heptan-5-yl]amino]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-methylphenyl]methanesulfonamide;N-[4-chloro-2-[(2S)-2-[5-[(2R,5S)-2,5-dimethylpiperazin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide;N-[2-[(2S)-2-[5-(3,5-dimethylpiperazin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-methylphenyl]methanesulfonamide;methane;(2R)-4-[2-[(2S)-1-[2-(methanesulfonamido)-5-methylbenzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]-N-methylpiperazine-2-carboxamide;N-[4-methyl-2-[(2S)-2-[6-methyl-5-[(3S)-3-propan-2-ylpiperazin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide (CID 158059932) is N-[2-[(2S)-2-[5-[[(1R,4R)-2-azabicyclo[2.2.1]heptan-5-yl]amino]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-methylphenyl]methanesulfonamide;N-[4-chloro-2-[(2S)-2-[5-[(2R,5S)-2,5-dimethylpiperazin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide;N-[2-[(2S)-2-[5-(3,5-dimethylpiperazin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-methylphenyl]methanesulfonamide;methane;(2R)-4-[2-[(2S)-1-[2-(methanesulfonamido)-5-methylbenzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]-N-methylpiperazine-2-carboxamide;N-[4-methyl-2-[(2S)-2-[6-methyl-5-[(3S)-3-propan-2-ylpiperazin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide.
What is the SMILES notation for N-[2-[(2S)-2-[5-[[(1R,4R)-2-azabicyclo[2.2.1]heptan-5-yl]amino]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-methylphenyl]methanesulfonamide;N-[4-chloro-2-[(2S)-2-[5-[(2R,5S)-2,5-dimethylpiperazin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide;N-[2-[(2S)-2-[5-(3,5-dimethylpiperazin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-methylphenyl]methanesulfonamide;methane;(2R)-4-[2-[(2S)-1-[2-(methanesulfonamido)-5-methylbenzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]-N-methylpiperazine-2-carboxamide;N-[4-methyl-2-[(2S)-2-[6-methyl-5-[(3S)-3-propan-2-ylpiperazin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide?
The canonical SMILES for N-[2-[(2S)-2-[5-[[(1R,4R)-2-azabicyclo[2.2.1]heptan-5-yl]amino]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-methylphenyl]methanesulfonamide;N-[4-chloro-2-[(2S)-2-[5-[(2R,5S)-2,5-dimethylpiperazin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide;N-[2-[(2S)-2-[5-(3,5-dimethylpiperazin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-methylphenyl]methanesulfonamide;methane;(2R)-4-[2-[(2S)-1-[2-(methanesulfonamido)-5-methylbenzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]-N-methylpiperazine-2-carboxamide;N-[4-methyl-2-[(2S)-2-[6-methyl-5-[(3S)-3-propan-2-ylpiperazin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide is C.CNC(=O)[C@H]1CN(c2nc3cc([C@@H]4CCCCN4C(=O)c4cc(C)ccc4NS(C)(=O)=O)nn3cc2C)CCN1.Cc1ccc(NS(C)(=O)=O)c(C(=O)N2CCCC[C@H]2c2cc3nc(N4CC(C)NC(C)C4)c(C)cn3n2)c1.Cc1ccc(NS(C)(=O)=O)c(C(=O)N2CCCC[C@H]2c2cc3nc(N4CCN[C@@H](C(C)C)C4)c(C)cn3n2)c1.Cc1ccc(NS(C)(=O)=O)c(C(=O)N2CCCC[C@H]2c2cc3nc(NC4C[C@H]5C[C@@H]4CN5)c(C)cn3n2)c1.Cc1cn2nc([C@@H]3CCCCN3C(=O)c3cc(Cl)ccc3NS(C)(=O)=O)cc2nc1N1C[C@H](C)NC[C@H]1C.
What is the InChIKey of N-[2-[(2S)-2-[5-[[(1R,4R)-2-azabicyclo[2.2.1]heptan-5-yl]amino]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-methylphenyl]methanesulfonamide;N-[4-chloro-2-[(2S)-2-[5-[(2R,5S)-2,5-dimethylpiperazin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide;N-[2-[(2S)-2-[5-(3,5-dimethylpiperazin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-methylphenyl]methanesulfonamide;methane;(2R)-4-[2-[(2S)-1-[2-(methanesulfonamido)-5-methylbenzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]-N-methylpiperazine-2-carboxamide;N-[4-methyl-2-[(2S)-2-[6-methyl-5-[(3S)-3-propan-2-ylpiperazin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide?
The InChIKey is FKMZVUNMBIRWDV-AYTXZTIPSA-N. The full InChI is InChI=1S/C28H39N7O3S.C27H36N8O4S.C27H35N7O3S.C27H37N7O3S.C26H34ClN7O3S.CH4/c1-18(2)24-17-33(13-11-29-24)27-20(4)16-35-26(30-27)15-23(31-35)25-8-6-7-12-34(25)28(36)21-14-19(3)9-10-22(21)32-39(5,37)38;1-17-8-9-20(32-40(4,38)39)19(13-17)27(37)34-11-6-5-7-23(34)21-14-24-30-25(18(2)15-35(24)31-21)33-12-10-29-22(16-33)26(36)28-3;1-16-7-8-21(32-38(3,36)37)20(10-16)27(35)33-9-5-4-6-24(33)23-13-25-30-26(17(2)15-34(25)31-23)29-22-12-19-11-18(22)14-28-19;1-17-9-10-22(31-38(5,36)37)21(12-17)27(35)33-11-7-6-8-24(33)23-13-25-29-26(18(2)14-34(25)30-23)32-15-19(3)28-20(4)16-32;1-16-14-34-24(29-25(16)33-15-17(2)28-13-18(33)3)12-22(30-34)23-7-5-6-10-32(23)26(35)20-11-19(27)8-9-21(20)31-38(4,36)37;/h9-10,14-16,18,24-25,29,32H,6-8,11-13,17H2,1-5H3;8-9,13-15,22-23,29,32H,5-7,10-12,16H2,1-4H3,(H,28,36);7-8,10,13,15,18-19,22,24,28,32H,4-6,9,11-12,14H2,1-3H3,(H,29,30);9-10,12-14,19-20,24,28,31H,6-8,11,15-16H2,1-5H3;8-9,11-12,14,17-18,23,28,31H,5-7,10,13,15H2,1-4H3;1H4/t24-,25+;22-,23+;18-,19-,22?,24+;19?,20?,24-;17-,18+,23-;/m11100./s1.
What are the key properties of N-[2-[(2S)-2-[5-[[(1R,4R)-2-azabicyclo[2.2.1]heptan-5-yl]amino]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-methylphenyl]methanesulfonamide;N-[4-chloro-2-[(2S)-2-[5-[(2R,5S)-2,5-dimethylpiperazin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide;N-[2-[(2S)-2-[5-(3,5-dimethylpiperazin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-methylphenyl]methanesulfonamide;methane;(2R)-4-[2-[(2S)-1-[2-(methanesulfonamido)-5-methylbenzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]-N-methylpiperazine-2-carboxamide;N-[4-methyl-2-[(2S)-2-[6-methyl-5-[(3S)-3-propan-2-ylpiperazin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide?
N-[2-[(2S)-2-[5-[[(1R,4R)-2-azabicyclo[2.2.1]heptan-5-yl]amino]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-methylphenyl]methanesulfonamide;N-[4-chloro-2-[(2S)-2-[5-[(2R,5S)-2,5-dimethylpiperazin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide;N-[2-[(2S)-2-[5-(3,5-dimethylpiperazin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-methylphenyl]methanesulfonamide;methane;(2R)-4-[2-[(2S)-1-[2-(methanesulfonamido)-5-methylbenzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]-N-methylpiperazine-2-carboxamide;N-[4-methyl-2-[(2S)-2-[6-methyl-5-[(3S)-3-propan-2-ylpiperazin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide has a molecular weight of 2776.00 g/mol, XLogP of 15.90, 28 rotatable bonds, 12 hydrogen bond donors, and 41 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(2S)-2-[5-[[(1R,4R)-2-azabicyclo[2.2.1]heptan-5-yl]amino]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-methylphenyl]methanesulfonamide;N-[4-chloro-2-[(2S)-2-[5-[(2R,5S)-2,5-dimethylpiperazin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide;N-[2-[(2S)-2-[5-(3,5-dimethylpiperazin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-methylphenyl]methanesulfonamide;methane;(2R)-4-[2-[(2S)-1-[2-(methanesulfonamido)-5-methylbenzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]-N-methylpiperazine-2-carboxamide;N-[4-methyl-2-[(2S)-2-[6-methyl-5-[(3S)-3-propan-2-ylpiperazin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide is sourced from PubChem (CID 158059932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).