N-[2-[(2S)-2-[5-(3-aminoazetidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-methylphenyl]methanesulfonamide;N-[4-amino-2-[(2S)-2-[5-(3-hydroxyazetidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide;N-[2-[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-methylphenyl]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-amino-3-methylbutanoate;N-[2-[(2S)-2-[5-[(3R)-3-cyanopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-methylphenyl]methanesulfonamide

C150H190ClN41O21S6 — CID 159073560

IUPACN-[2-[(2S)-2-[5-(3-aminoazetidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-methylphenyl]methanesulfonamide;N-[4-amino-2-[(2S)-2-[5-(3-hydroxyazetidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide;N-[2-[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-methylphenyl]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-amino-3-methylbutanoate;N-[2-[(2S)-2-[5-[(3R)-3-cyanopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-methylphenyl]methanesulfonamide
SMILESCc1ccc(NS(C)(=O)=O)c(C(=O)N2CCCC[C@H]2c2cc3nc(N4CC(N)C4)c(C)cn3n2)c1.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#N)C4)c(C)cn3n2)c1.Cc1ccc(NS(C)(=O)=O)c(C(=O)N2CCCC[C@H]2c2cc3nc(N4CC[C@H](N)C4)c(C)cn3n2)c1.Cc1cn2nc([C@@H]3CCCCN3C(=O)c3cc(Cl)ccc3NS(C)(=O)=O)cc2nc1N1CC(OC(=O)[C@@H](N)C(C)C)C1.Cc1cn2nc([C@@H]3CCCCN3C(=O)c3cc(N)ccc3NS(C)(=O)=O)cc2nc1N1CC(O)C1
InChIInChI=1S/C28H36ClN7O5S.C26H31N7O3S.C25H33N7O3S.C24H31N7O3S.C24H30N6O3S.C23H29N7O4S/c1-16(2)25(30)28(38)41-19-14-34(15-19)26-17(3)13-36-24(31-26)12-22(32-36)23-7-5-6-10-35(23)27(37)20-11-18(29)8-9-21(20)33-42(4,39)40;1-17-7-8-21(30-37(3,35)36)20(12-17)26(34)32-10-5-4-6-23(32)22-13-24-28-25(18(2)15-33(24)29-22)31-11-9-19(14-27)16-31;1-16-7-8-20(29-36(3,34)35)19(12-16)25(33)31-10-5-4-6-22(31)21-13-23-27-24(17(2)14-32(23)28-21)30-11-9-18(26)15-30;1-15-7-8-19(28-35(3,33)34)18(10-15)24(32)30-9-5-4-6-21(30)20-11-22-26-23(29-13-17(25)14-29)16(2)12-31(22)27-20;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;1-14-11-30-21(25-22(14)28-12-16(31)13-28)10-19(26-30)20-5-3-4-8-29(20)23(32)17-9-15(24)6-7-18(17)27-35(2,33)34/h8-9,11-13,16,19,23,25,33H,5-7,10,14-15,30H2,1-4H3;7-8,12-13,15,19,23,30H,4-6,9-11,16H2,1-3H3;7-8,12-14,18,22,29H,4-6,9-11,15,26H2,1-3H3;7-8,10-12,17,21,28H,4-6,9,13-14,25H2,1-3H3;8-9,13-15,21,27H,4-7,10-12H2,1-3H3;6-7,9-11,16,20,27,31H,3-5,8,12-13,24H2,1-2H3/t23-,25-;19-,23-;18-,22-;2*21-;20-/m000000/s1
InChIKeyJZYSGYYWSZIBBH-USRYGFLTSA-N
MW3131.29 g/mol
LogP16.27
Rot. Bonds33

About N-[2-[(2S)-2-[5-(3-aminoazetidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-methylphenyl]methanesulfonamide;N-[4-amino-2-[(2S)-2-[5-(3-hydroxyazetidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide;N-[2-[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-methylphenyl]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-amino-3-methylbutanoate;N-[2-[(2S)-2-[5-[(3R)-3-cyanopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-methylphenyl]methanesulfonamide

N-[2-[(2S)-2-[5-(3-aminoazetidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-methylphenyl]methanesulfonamide;N-[4-amino-2-[(2S)-2-[5-(3-hydroxyazetidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide;N-[2-[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-methylphenyl]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-amino-3-methylbutanoate;N-[2-[(2S)-2-[5-[(3R)-3-cyanopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-methylphenyl]methanesulfonamide (PubChem CID 159073560) has the molecular formula C150H190ClN41O21S6 and a molecular weight of 3131.29 g/mol. Its IUPAC name is N-[2-[(2S)-2-[5-(3-aminoazetidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-methylphenyl]methanesulfonamide;N-[4-amino-2-[(2S)-2-[5-(3-hydroxyazetidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide;N-[2-[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-methylphenyl]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-amino-3-methylbutanoate;N-[2-[(2S)-2-[5-[(3R)-3-cyanopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-methylphenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[2-[(2S)-2-[5-(3-aminoazetidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-methylphenyl]methanesulfonamide;N-[4-amino-2-[(2S)-2-[5-(3-hydroxyazetidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide;N-[2-[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-methylphenyl]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-amino-3-methylbutanoate;N-[2-[(2S)-2-[5-[(3R)-3-cyanopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-methylphenyl]methanesulfonamide
PubChem CID159073560
Molecular FormulaC150H190ClN41O21S6
Molecular Weight3131.29 g/mol
Exact Mass3128.31
IUPAC NameN-[2-[(2S)-2-[5-(3-aminoazetidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-methylphenyl]methanesulfonamide;N-[4-amino-2-[(2S)-2-[5-(3-hydroxyazetidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide;N-[2-[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-methylphenyl]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-amino-3-methylbutanoate;N-[2-[(2S)-2-[5-[(3R)-3-cyanopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-methylphenyl]methanesulfonamide
SMILESCc1ccc(NS(C)(=O)=O)c(C(=O)N2CCCC[C@H]2c2cc3nc(N4CC(N)C4)c(C)cn3n2)c1.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#N)C4)c(C)cn3n2)c1.Cc1ccc(NS(C)(=O)=O)c(C(=O)N2CCCC[C@H]2c2cc3nc(N4CC[C@H](N)C4)c(C)cn3n2)c1.Cc1cn2nc([C@@H]3CCCCN3C(=O)c3cc(Cl)ccc3NS(C)(=O)=O)cc2nc1N1CC(OC(=O)[C@@H](N)C(C)C)C1.Cc1cn2nc([C@@H]3CCCCN3C(=O)c3cc(N)ccc3NS(C)(=O)=O)cc2nc1N1CC(O)C1
InChIInChI=1S/C28H36ClN7O5S.C26H31N7O3S.C25H33N7O3S.C24H31N7O3S.C24H30N6O3S.C23H29N7O4S/c1-16(2)25(30)28(38)41-19-14-34(15-19)26-17(3)13-36-24(31-26)12-22(32-36)23-7-5-6-10-35(23)27(37)20-11-18(29)8-9-21(20)33-42(4,39)40;1-17-7-8-21(30-37(3,35)36)20(12-17)26(34)32-10-5-4-6-23(32)22-13-24-28-25(18(2)15-33(24)29-22)31-11-9-19(14-27)16-31;1-16-7-8-20(29-36(3,34)35)19(12-16)25(33)31-10-5-4-6-22(31)21-13-23-27-24(17(2)14-32(23)28-21)30-11-9-18(26)15-30;1-15-7-8-19(28-35(3,33)34)18(10-15)24(32)30-9-5-4-6-21(30)20-11-22-26-23(29-13-17(25)14-29)16(2)12-31(22)27-20;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;1-14-11-30-21(25-22(14)28-12-16(31)13-28)10-19(26-30)20-5-3-4-8-29(20)23(32)17-9-15(24)6-7-18(17)27-35(2,33)34/h8-9,11-13,16,19,23,25,33H,5-7,10,14-15,30H2,1-4H3;7-8,12-13,15,19,23,30H,4-6,9-11,16H2,1-3H3;7-8,12-14,18,22,29H,4-6,9-11,15,26H2,1-3H3;7-8,10-12,17,21,28H,4-6,9,13-14,25H2,1-3H3;8-9,13-15,21,27H,4-7,10-12H2,1-3H3;6-7,9-11,16,20,27,31H,3-5,8,12-13,24H2,1-2H3/t23-,25-;19-,23-;18-,22-;2*21-;20-/m000000/s1
InChIKeyJZYSGYYWSZIBBH-USRYGFLTSA-N
XLogP16.27
TPSA773.86 Ų
H-Bond Donors11
H-Bond Acceptors50
Rotatable Bonds33
Heavy Atoms219
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003131.29
LogP ≤ 516.27
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1050

Computed Properties (RDKit)

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

Analyze N-[2-[(2S)-2-[5-(3-aminoazetidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-methylphenyl]methanesulfonamide;N-[4-amino-2-[(2S)-2-[5-(3-hydroxyazetidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide;N-[2-[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-methylphenyl]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-amino-3-methylbutanoate;N-[2-[(2S)-2-[5-[(3R)-3-cyanopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-methylphenyl]methanesulfonamide with MolForge

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Related Compounds

N-[4-chloro-2-[(2S)-2-[5-(3-cyanopyrrolidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide
CID 130205183
N-[4-chloro-2-[(2S)-2-[5-(3-hydroxyazetidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide
CID 56597828
N-[4-chloro-2-[2-[5-(3-hydroxyazetidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]azepane-1-carbonyl]phenyl]methanesulfonamide
CID 58029805
N-[4-chloro-2-[2-[5-[(3R)-3-methoxypyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide
CID 131996366
N-[4-chloro-2-[(2S)-2-[5-[(3R)-3-ethynylpyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide
CID 58029422
N-[2-[(2S)-2-[5-(azetidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide
CID 58029553
N-[4-chloro-2-[(2S)-2-[5-[(3S,4R)-3-cyano-4-hydroxypyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide
CID 58030272
N-[4-chloro-2-[2-[5-(4-hydroxypiperidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide
CID 76668414
N-[4-chloro-2-[(2S)-2-[5-(3-hydroxyazetidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide;N-[4-chloro-2-[(2S)-2-[6-methyl-5-(3-oxoazetidin-1-yl)pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide
CID 158784219
5-(3-aminopyrrolidin-1-yl)-2-[(2S)-1-[5-chloro-2-(dimethylsulfamoylamino)benzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidine
CID 139420417
1-[2-[1-(5-chloro-2-methylbenzoyl)piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidine-3-carbonitrile
CID 123652605
propan-2-yl N-[2-[2-[5-(3-aminopyrrolidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]carbamate
CID 76668199

Frequently Asked Questions

What is the IUPAC name of N-[2-[(2S)-2-[5-(3-aminoazetidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-methylphenyl]methanesulfonamide;N-[4-amino-2-[(2S)-2-[5-(3-hydroxyazetidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide;N-[2-[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-methylphenyl]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-amino-3-methylbutanoate;N-[2-[(2S)-2-[5-[(3R)-3-cyanopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-methylphenyl]methanesulfonamide?
The IUPAC name of N-[2-[(2S)-2-[5-(3-aminoazetidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-methylphenyl]methanesulfonamide;N-[4-amino-2-[(2S)-2-[5-(3-hydroxyazetidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide;N-[2-[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-methylphenyl]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-amino-3-methylbutanoate;N-[2-[(2S)-2-[5-[(3R)-3-cyanopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-methylphenyl]methanesulfonamide (CID 159073560) is N-[2-[(2S)-2-[5-(3-aminoazetidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-methylphenyl]methanesulfonamide;N-[4-amino-2-[(2S)-2-[5-(3-hydroxyazetidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide;N-[2-[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-methylphenyl]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-amino-3-methylbutanoate;N-[2-[(2S)-2-[5-[(3R)-3-cyanopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-methylphenyl]methanesulfonamide.
What is the SMILES notation for N-[2-[(2S)-2-[5-(3-aminoazetidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-methylphenyl]methanesulfonamide;N-[4-amino-2-[(2S)-2-[5-(3-hydroxyazetidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide;N-[2-[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-methylphenyl]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-amino-3-methylbutanoate;N-[2-[(2S)-2-[5-[(3R)-3-cyanopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-methylphenyl]methanesulfonamide?
The canonical SMILES for N-[2-[(2S)-2-[5-(3-aminoazetidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-methylphenyl]methanesulfonamide;N-[4-amino-2-[(2S)-2-[5-(3-hydroxyazetidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide;N-[2-[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-methylphenyl]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-amino-3-methylbutanoate;N-[2-[(2S)-2-[5-[(3R)-3-cyanopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-methylphenyl]methanesulfonamide is Cc1ccc(NS(C)(=O)=O)c(C(=O)N2CCCC[C@H]2c2cc3nc(N4CC(N)C4)c(C)cn3n2)c1.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#N)C4)c(C)cn3n2)c1.Cc1ccc(NS(C)(=O)=O)c(C(=O)N2CCCC[C@H]2c2cc3nc(N4CC[C@H](N)C4)c(C)cn3n2)c1.Cc1cn2nc([C@@H]3CCCCN3C(=O)c3cc(Cl)ccc3NS(C)(=O)=O)cc2nc1N1CC(OC(=O)[C@@H](N)C(C)C)C1.Cc1cn2nc([C@@H]3CCCCN3C(=O)c3cc(N)ccc3NS(C)(=O)=O)cc2nc1N1CC(O)C1.
What is the InChIKey of N-[2-[(2S)-2-[5-(3-aminoazetidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-methylphenyl]methanesulfonamide;N-[4-amino-2-[(2S)-2-[5-(3-hydroxyazetidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide;N-[2-[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-methylphenyl]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-amino-3-methylbutanoate;N-[2-[(2S)-2-[5-[(3R)-3-cyanopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-methylphenyl]methanesulfonamide?
The InChIKey is JZYSGYYWSZIBBH-USRYGFLTSA-N. The full InChI is InChI=1S/C28H36ClN7O5S.C26H31N7O3S.C25H33N7O3S.C24H31N7O3S.C24H30N6O3S.C23H29N7O4S/c1-16(2)25(30)28(38)41-19-14-34(15-19)26-17(3)13-36-24(31-26)12-22(32-36)23-7-5-6-10-35(23)27(37)20-11-18(29)8-9-21(20)33-42(4,39)40;1-17-7-8-21(30-37(3,35)36)20(12-17)26(34)32-10-5-4-6-23(32)22-13-24-28-25(18(2)15-33(24)29-22)31-11-9-19(14-27)16-31;1-16-7-8-20(29-36(3,34)35)19(12-16)25(33)31-10-5-4-6-22(31)21-13-23-27-24(17(2)14-32(23)28-21)30-11-9-18(26)15-30;1-15-7-8-19(28-35(3,33)34)18(10-15)24(32)30-9-5-4-6-21(30)20-11-22-26-23(29-13-17(25)14-29)16(2)12-31(22)27-20;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;1-14-11-30-21(25-22(14)28-12-16(31)13-28)10-19(26-30)20-5-3-4-8-29(20)23(32)17-9-15(24)6-7-18(17)27-35(2,33)34/h8-9,11-13,16,19,23,25,33H,5-7,10,14-15,30H2,1-4H3;7-8,12-13,15,19,23,30H,4-6,9-11,16H2,1-3H3;7-8,12-14,18,22,29H,4-6,9-11,15,26H2,1-3H3;7-8,10-12,17,21,28H,4-6,9,13-14,25H2,1-3H3;8-9,13-15,21,27H,4-7,10-12H2,1-3H3;6-7,9-11,16,20,27,31H,3-5,8,12-13,24H2,1-2H3/t23-,25-;19-,23-;18-,22-;2*21-;20-/m000000/s1.
What are the key properties of N-[2-[(2S)-2-[5-(3-aminoazetidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-methylphenyl]methanesulfonamide;N-[4-amino-2-[(2S)-2-[5-(3-hydroxyazetidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide;N-[2-[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-methylphenyl]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-amino-3-methylbutanoate;N-[2-[(2S)-2-[5-[(3R)-3-cyanopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-methylphenyl]methanesulfonamide?
N-[2-[(2S)-2-[5-(3-aminoazetidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-methylphenyl]methanesulfonamide;N-[4-amino-2-[(2S)-2-[5-(3-hydroxyazetidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide;N-[2-[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-methylphenyl]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-amino-3-methylbutanoate;N-[2-[(2S)-2-[5-[(3R)-3-cyanopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-methylphenyl]methanesulfonamide has a molecular weight of 3131.29 g/mol, XLogP of 16.27, 33 rotatable bonds, 11 hydrogen bond donors, and 50 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(2S)-2-[5-(3-aminoazetidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-methylphenyl]methanesulfonamide;N-[4-amino-2-[(2S)-2-[5-(3-hydroxyazetidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide;N-[2-[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-methylphenyl]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-amino-3-methylbutanoate;N-[2-[(2S)-2-[5-[(3R)-3-cyanopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-methylphenyl]methanesulfonamide is sourced from PubChem (CID 159073560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).