N-[2-[(2S)-2-[5-(3-amino-4-ethynylpyrrolidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide;N-[2-[(2S)-2-[5-[(3R,4R)-3-amino-4-methylpyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide;N-[2-[(2S)-2-[5-[(3S,4S)-3-amino-4-methylpyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide;N-[2-[(2S)-2-[5-(azetidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-methylphenyl]methanesulfonamide;[1-[2-[(2S)-1-[5-chloro-2-(methanesulfonamido)benzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]azetidin-3-yl] (2S)-2,3-dimethylbutanoate;N-[4-methyl-2-[(2S)-2-[6-methyl-5-[(3R)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide

C155H195Cl4N39O20S6 — CID 157440483

IUPACN-[2-[(2S)-2-[5-(3-amino-4-ethynylpyrrolidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide;N-[2-[(2S)-2-[5-[(3R,4R)-3-amino-4-methylpyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide;N-[2-[(2S)-2-[5-[(3S,4S)-3-amino-4-methylpyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide;N-[2-[(2S)-2-[5-(azetidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-methylphenyl]methanesulfonamide;[1-[2-[(2S)-1-[5-chloro-2-(methanesulfonamido)benzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]azetidin-3-yl] (2S)-2,3-dimethylbutanoate;N-[4-methyl-2-[(2S)-2-[6-methyl-5-[(3R)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide
SMILESC#CC1CN(c2nc3cc([C@@H]4CCCCN4C(=O)c4cc(Cl)ccc4NS(C)(=O)=O)nn3cc2C)CC1N.Cc1ccc(NS(C)(=O)=O)c(C(=O)N2CCCC[C@H]2c2cc3nc(N4CCC4)c(C)cn3n2)c1.Cc1ccc(NS(C)(=O)=O)c(C(=O)N2CCCC[C@H]2c2cc3nc(N4CC[C@@H](C)C4)c(C)cn3n2)c1.Cc1cn2nc([C@@H]3CCCCN3C(=O)c3cc(Cl)ccc3NS(C)(=O)=O)cc2nc1N1CC(OC(=O)[C@@H](C)C(C)C)C1.Cc1cn2nc([C@@H]3CCCCN3C(=O)c3cc(Cl)ccc3NS(C)(=O)=O)cc2nc1N1C[C@@H](C)[C@@H](N)C1.Cc1cn2nc([C@@H]3CCCCN3C(=O)c3cc(Cl)ccc3NS(C)(=O)=O)cc2nc1N1C[C@@H](N)[C@@H](C)C1
InChIInChI=1S/C29H37ClN6O5S.C26H30ClN7O3S.C26H34N6O3S.2C25H32ClN7O3S.C24H30N6O3S/c1-17(2)19(4)29(38)41-21-15-34(16-21)27-18(3)14-36-26(31-27)13-24(32-36)25-8-6-7-11-35(25)28(37)22-12-20(30)9-10-23(22)33-42(5,39)40;1-4-17-14-32(15-20(17)28)25-16(2)13-34-24(29-25)12-22(30-34)23-7-5-6-10-33(23)26(35)19-11-18(27)8-9-21(19)31-38(3,36)37;1-17-8-9-21(29-36(4,34)35)20(13-17)26(33)31-11-6-5-7-23(31)22-14-24-27-25(19(3)16-32(24)28-22)30-12-10-18(2)15-30;2*1-15-12-31(14-19(15)27)24-16(2)13-33-23(28-24)11-21(29-33)22-6-4-5-9-32(22)25(34)18-10-17(26)7-8-20(18)30-37(3,35)36;1-16-8-9-19(27-34(3,32)33)18(13-16)24(31)29-12-5-4-7-21(29)20-14-22-25-23(28-10-6-11-28)17(2)15-30(22)26-20/h9-10,12-14,17,19,21,25,33H,6-8,11,15-16H2,1-5H3;1,8-9,11-13,17,20,23,31H,5-7,10,14-15,28H2,2-3H3;8-9,13-14,16,18,23,29H,5-7,10-12,15H2,1-4H3;2*7-8,10-11,13,15,19,22,30H,4-6,9,12,14,27H2,1-3H3;8-9,13-15,21,27H,4-7,10-12H2,1-3H3/t19-,25-;17?,20?,23-;18-,23+;15-,19+,22+;15-,19+,22-;21-/m001100/s1
InChIKeyBRPRBIFPFKMQKE-FUTZRWGYSA-N
MW3258.73 g/mol
LogP20.93
Rot. Bonds33

About N-[2-[(2S)-2-[5-(3-amino-4-ethynylpyrrolidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide;N-[2-[(2S)-2-[5-[(3R,4R)-3-amino-4-methylpyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide;N-[2-[(2S)-2-[5-[(3S,4S)-3-amino-4-methylpyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide;N-[2-[(2S)-2-[5-(azetidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-methylphenyl]methanesulfonamide;[1-[2-[(2S)-1-[5-chloro-2-(methanesulfonamido)benzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]azetidin-3-yl] (2S)-2,3-dimethylbutanoate;N-[4-methyl-2-[(2S)-2-[6-methyl-5-[(3R)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide

N-[2-[(2S)-2-[5-(3-amino-4-ethynylpyrrolidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide;N-[2-[(2S)-2-[5-[(3R,4R)-3-amino-4-methylpyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide;N-[2-[(2S)-2-[5-[(3S,4S)-3-amino-4-methylpyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide;N-[2-[(2S)-2-[5-(azetidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-methylphenyl]methanesulfonamide;[1-[2-[(2S)-1-[5-chloro-2-(methanesulfonamido)benzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]azetidin-3-yl] (2S)-2,3-dimethylbutanoate;N-[4-methyl-2-[(2S)-2-[6-methyl-5-[(3R)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide (PubChem CID 157440483) has the molecular formula C155H195Cl4N39O20S6 and a molecular weight of 3258.73 g/mol. Its IUPAC name is N-[2-[(2S)-2-[5-(3-amino-4-ethynylpyrrolidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide;N-[2-[(2S)-2-[5-[(3R,4R)-3-amino-4-methylpyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide;N-[2-[(2S)-2-[5-[(3S,4S)-3-amino-4-methylpyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide;N-[2-[(2S)-2-[5-(azetidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-methylphenyl]methanesulfonamide;[1-[2-[(2S)-1-[5-chloro-2-(methanesulfonamido)benzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]azetidin-3-yl] (2S)-2,3-dimethylbutanoate;N-[4-methyl-2-[(2S)-2-[6-methyl-5-[(3R)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[2-[(2S)-2-[5-(3-amino-4-ethynylpyrrolidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide;N-[2-[(2S)-2-[5-[(3R,4R)-3-amino-4-methylpyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide;N-[2-[(2S)-2-[5-[(3S,4S)-3-amino-4-methylpyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide;N-[2-[(2S)-2-[5-(azetidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-methylphenyl]methanesulfonamide;[1-[2-[(2S)-1-[5-chloro-2-(methanesulfonamido)benzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]azetidin-3-yl] (2S)-2,3-dimethylbutanoate;N-[4-methyl-2-[(2S)-2-[6-methyl-5-[(3R)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide
PubChem CID157440483
Molecular FormulaC155H195Cl4N39O20S6
Molecular Weight3258.73 g/mol
Exact Mass3254.25
IUPAC NameN-[2-[(2S)-2-[5-(3-amino-4-ethynylpyrrolidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide;N-[2-[(2S)-2-[5-[(3R,4R)-3-amino-4-methylpyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide;N-[2-[(2S)-2-[5-[(3S,4S)-3-amino-4-methylpyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide;N-[2-[(2S)-2-[5-(azetidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-methylphenyl]methanesulfonamide;[1-[2-[(2S)-1-[5-chloro-2-(methanesulfonamido)benzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]azetidin-3-yl] (2S)-2,3-dimethylbutanoate;N-[4-methyl-2-[(2S)-2-[6-methyl-5-[(3R)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide
SMILESC#CC1CN(c2nc3cc([C@@H]4CCCCN4C(=O)c4cc(Cl)ccc4NS(C)(=O)=O)nn3cc2C)CC1N.Cc1ccc(NS(C)(=O)=O)c(C(=O)N2CCCC[C@H]2c2cc3nc(N4CCC4)c(C)cn3n2)c1.Cc1ccc(NS(C)(=O)=O)c(C(=O)N2CCCC[C@H]2c2cc3nc(N4CC[C@@H](C)C4)c(C)cn3n2)c1.Cc1cn2nc([C@@H]3CCCCN3C(=O)c3cc(Cl)ccc3NS(C)(=O)=O)cc2nc1N1CC(OC(=O)[C@@H](C)C(C)C)C1.Cc1cn2nc([C@@H]3CCCCN3C(=O)c3cc(Cl)ccc3NS(C)(=O)=O)cc2nc1N1C[C@@H](C)[C@@H](N)C1.Cc1cn2nc([C@@H]3CCCCN3C(=O)c3cc(Cl)ccc3NS(C)(=O)=O)cc2nc1N1C[C@@H](N)[C@@H](C)C1
InChIInChI=1S/C29H37ClN6O5S.C26H30ClN7O3S.C26H34N6O3S.2C25H32ClN7O3S.C24H30N6O3S/c1-17(2)19(4)29(38)41-21-15-34(16-21)27-18(3)14-36-26(31-27)13-24(32-36)25-8-6-7-11-35(25)28(37)22-12-20(30)9-10-23(22)33-42(5,39)40;1-4-17-14-32(15-20(17)28)25-16(2)13-34-24(29-25)12-22(30-34)23-7-5-6-10-33(23)26(35)19-11-18(27)8-9-21(19)31-38(3,36)37;1-17-8-9-21(29-36(4,34)35)20(13-17)26(33)31-11-6-5-7-23(31)22-14-24-27-25(19(3)16-32(24)28-22)30-12-10-18(2)15-30;2*1-15-12-31(14-19(15)27)24-16(2)13-33-23(28-24)11-21(29-33)22-6-4-5-9-32(22)25(34)18-10-17(26)7-8-20(18)30-37(3,35)36;1-16-8-9-19(27-34(3,32)33)18(13-16)24(31)29-12-5-4-7-21(29)20-14-22-25-23(28-10-6-11-28)17(2)15-30(22)26-20/h9-10,12-14,17,19,21,25,33H,6-8,11,15-16H2,1-5H3;1,8-9,11-13,17,20,23,31H,5-7,10,14-15,28H2,2-3H3;8-9,13-14,16,18,23,29H,5-7,10-12,15H2,1-4H3;2*7-8,10-11,13,15,19,22,30H,4-6,9,12,14,27H2,1-3H3;8-9,13-15,21,27H,4-7,10-12H2,1-3H3/t19-,25-;17?,20?,23-;18-,23+;15-,19+,22+;15-,19+,22-;21-/m001100/s1
InChIKeyBRPRBIFPFKMQKE-FUTZRWGYSA-N
XLogP20.93
TPSA703.82 Ų
H-Bond Donors9
H-Bond Acceptors47
Rotatable Bonds33
Heavy Atoms224
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003258.73
LogP ≤ 520.93
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1047

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze N-[2-[(2S)-2-[5-(3-amino-4-ethynylpyrrolidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide;N-[2-[(2S)-2-[5-[(3R,4R)-3-amino-4-methylpyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide;N-[2-[(2S)-2-[5-[(3S,4S)-3-amino-4-methylpyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide;N-[2-[(2S)-2-[5-(azetidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-methylphenyl]methanesulfonamide;[1-[2-[(2S)-1-[5-chloro-2-(methanesulfonamido)benzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]azetidin-3-yl] (2S)-2,3-dimethylbutanoate;N-[4-methyl-2-[(2S)-2-[6-methyl-5-[(3R)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2-[(2S)-2-[5-(3-amino-4-ethynylpyrrolidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide;N-[2-[(2S)-2-[5-[(3R,4R)-3-amino-4-methylpyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide;N-[2-[(2S)-2-[5-[(3S,4S)-3-amino-4-methylpyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide;N-[2-[(2S)-2-[5-(azetidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-methylphenyl]methanesulfonamide;[1-[2-[(2S)-1-[5-chloro-2-(methanesulfonamido)benzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]azetidin-3-yl] (2S)-2,3-dimethylbutanoate;N-[4-methyl-2-[(2S)-2-[6-methyl-5-[(3R)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide?
The IUPAC name of N-[2-[(2S)-2-[5-(3-amino-4-ethynylpyrrolidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide;N-[2-[(2S)-2-[5-[(3R,4R)-3-amino-4-methylpyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide;N-[2-[(2S)-2-[5-[(3S,4S)-3-amino-4-methylpyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide;N-[2-[(2S)-2-[5-(azetidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-methylphenyl]methanesulfonamide;[1-[2-[(2S)-1-[5-chloro-2-(methanesulfonamido)benzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]azetidin-3-yl] (2S)-2,3-dimethylbutanoate;N-[4-methyl-2-[(2S)-2-[6-methyl-5-[(3R)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide (CID 157440483) is N-[2-[(2S)-2-[5-(3-amino-4-ethynylpyrrolidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide;N-[2-[(2S)-2-[5-[(3R,4R)-3-amino-4-methylpyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide;N-[2-[(2S)-2-[5-[(3S,4S)-3-amino-4-methylpyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide;N-[2-[(2S)-2-[5-(azetidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-methylphenyl]methanesulfonamide;[1-[2-[(2S)-1-[5-chloro-2-(methanesulfonamido)benzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]azetidin-3-yl] (2S)-2,3-dimethylbutanoate;N-[4-methyl-2-[(2S)-2-[6-methyl-5-[(3R)-3-methylpyrrolidin-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-(3-amino-4-ethynylpyrrolidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide;N-[2-[(2S)-2-[5-[(3R,4R)-3-amino-4-methylpyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide;N-[2-[(2S)-2-[5-[(3S,4S)-3-amino-4-methylpyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide;N-[2-[(2S)-2-[5-(azetidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-methylphenyl]methanesulfonamide;[1-[2-[(2S)-1-[5-chloro-2-(methanesulfonamido)benzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]azetidin-3-yl] (2S)-2,3-dimethylbutanoate;N-[4-methyl-2-[(2S)-2-[6-methyl-5-[(3R)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide?
The canonical SMILES for N-[2-[(2S)-2-[5-(3-amino-4-ethynylpyrrolidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide;N-[2-[(2S)-2-[5-[(3R,4R)-3-amino-4-methylpyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide;N-[2-[(2S)-2-[5-[(3S,4S)-3-amino-4-methylpyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide;N-[2-[(2S)-2-[5-(azetidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-methylphenyl]methanesulfonamide;[1-[2-[(2S)-1-[5-chloro-2-(methanesulfonamido)benzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]azetidin-3-yl] (2S)-2,3-dimethylbutanoate;N-[4-methyl-2-[(2S)-2-[6-methyl-5-[(3R)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide is C#CC1CN(c2nc3cc([C@@H]4CCCCN4C(=O)c4cc(Cl)ccc4NS(C)(=O)=O)nn3cc2C)CC1N.Cc1ccc(NS(C)(=O)=O)c(C(=O)N2CCCC[C@H]2c2cc3nc(N4CCC4)c(C)cn3n2)c1.Cc1ccc(NS(C)(=O)=O)c(C(=O)N2CCCC[C@H]2c2cc3nc(N4CC[C@@H](C)C4)c(C)cn3n2)c1.Cc1cn2nc([C@@H]3CCCCN3C(=O)c3cc(Cl)ccc3NS(C)(=O)=O)cc2nc1N1CC(OC(=O)[C@@H](C)C(C)C)C1.Cc1cn2nc([C@@H]3CCCCN3C(=O)c3cc(Cl)ccc3NS(C)(=O)=O)cc2nc1N1C[C@@H](C)[C@@H](N)C1.Cc1cn2nc([C@@H]3CCCCN3C(=O)c3cc(Cl)ccc3NS(C)(=O)=O)cc2nc1N1C[C@@H](N)[C@@H](C)C1.
What is the InChIKey of N-[2-[(2S)-2-[5-(3-amino-4-ethynylpyrrolidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide;N-[2-[(2S)-2-[5-[(3R,4R)-3-amino-4-methylpyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide;N-[2-[(2S)-2-[5-[(3S,4S)-3-amino-4-methylpyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide;N-[2-[(2S)-2-[5-(azetidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-methylphenyl]methanesulfonamide;[1-[2-[(2S)-1-[5-chloro-2-(methanesulfonamido)benzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]azetidin-3-yl] (2S)-2,3-dimethylbutanoate;N-[4-methyl-2-[(2S)-2-[6-methyl-5-[(3R)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide?
The InChIKey is BRPRBIFPFKMQKE-FUTZRWGYSA-N. The full InChI is InChI=1S/C29H37ClN6O5S.C26H30ClN7O3S.C26H34N6O3S.2C25H32ClN7O3S.C24H30N6O3S/c1-17(2)19(4)29(38)41-21-15-34(16-21)27-18(3)14-36-26(31-27)13-24(32-36)25-8-6-7-11-35(25)28(37)22-12-20(30)9-10-23(22)33-42(5,39)40;1-4-17-14-32(15-20(17)28)25-16(2)13-34-24(29-25)12-22(30-34)23-7-5-6-10-33(23)26(35)19-11-18(27)8-9-21(19)31-38(3,36)37;1-17-8-9-21(29-36(4,34)35)20(13-17)26(33)31-11-6-5-7-23(31)22-14-24-27-25(19(3)16-32(24)28-22)30-12-10-18(2)15-30;2*1-15-12-31(14-19(15)27)24-16(2)13-33-23(28-24)11-21(29-33)22-6-4-5-9-32(22)25(34)18-10-17(26)7-8-20(18)30-37(3,35)36;1-16-8-9-19(27-34(3,32)33)18(13-16)24(31)29-12-5-4-7-21(29)20-14-22-25-23(28-10-6-11-28)17(2)15-30(22)26-20/h9-10,12-14,17,19,21,25,33H,6-8,11,15-16H2,1-5H3;1,8-9,11-13,17,20,23,31H,5-7,10,14-15,28H2,2-3H3;8-9,13-14,16,18,23,29H,5-7,10-12,15H2,1-4H3;2*7-8,10-11,13,15,19,22,30H,4-6,9,12,14,27H2,1-3H3;8-9,13-15,21,27H,4-7,10-12H2,1-3H3/t19-,25-;17?,20?,23-;18-,23+;15-,19+,22+;15-,19+,22-;21-/m001100/s1.
What are the key properties of N-[2-[(2S)-2-[5-(3-amino-4-ethynylpyrrolidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide;N-[2-[(2S)-2-[5-[(3R,4R)-3-amino-4-methylpyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide;N-[2-[(2S)-2-[5-[(3S,4S)-3-amino-4-methylpyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide;N-[2-[(2S)-2-[5-(azetidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-methylphenyl]methanesulfonamide;[1-[2-[(2S)-1-[5-chloro-2-(methanesulfonamido)benzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]azetidin-3-yl] (2S)-2,3-dimethylbutanoate;N-[4-methyl-2-[(2S)-2-[6-methyl-5-[(3R)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide?
N-[2-[(2S)-2-[5-(3-amino-4-ethynylpyrrolidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide;N-[2-[(2S)-2-[5-[(3R,4R)-3-amino-4-methylpyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide;N-[2-[(2S)-2-[5-[(3S,4S)-3-amino-4-methylpyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide;N-[2-[(2S)-2-[5-(azetidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-methylphenyl]methanesulfonamide;[1-[2-[(2S)-1-[5-chloro-2-(methanesulfonamido)benzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]azetidin-3-yl] (2S)-2,3-dimethylbutanoate;N-[4-methyl-2-[(2S)-2-[6-methyl-5-[(3R)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide has a molecular weight of 3258.73 g/mol, XLogP of 20.93, 33 rotatable bonds, 9 hydrogen bond donors, and 47 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(2S)-2-[5-(3-amino-4-ethynylpyrrolidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide;N-[2-[(2S)-2-[5-[(3R,4R)-3-amino-4-methylpyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide;N-[2-[(2S)-2-[5-[(3S,4S)-3-amino-4-methylpyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide;N-[2-[(2S)-2-[5-(azetidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-methylphenyl]methanesulfonamide;[1-[2-[(2S)-1-[5-chloro-2-(methanesulfonamido)benzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]azetidin-3-yl] (2S)-2,3-dimethylbutanoate;N-[4-methyl-2-[(2S)-2-[6-methyl-5-[(3R)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide is sourced from PubChem (CID 157440483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).