N-[2-[(2S)-2-[5-[(1S,5R)-6-amino-3-azabicyclo[3.1.0]hexan-3-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide;tert-butyl N-[(1R,5S)-3-azabicyclo[3.1.0]hexan-6-yl]carbamate;N-[4-chloro-2-[(2S)-2-(5-chloro-6-methylpyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]phenyl]methanesulfonamide

C55H69Cl3N14O8S2 — CID 159280822

IUPACN-[2-[(2S)-2-[5-[(1S,5R)-6-amino-3-azabicyclo[3.1.0]hexan-3-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide;tert-butyl N-[(1R,5S)-3-azabicyclo[3.1.0]hexan-6-yl]carbamate;N-[4-chloro-2-[(2S)-2-(5-chloro-6-methylpyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]phenyl]methanesulfonamide
SMILESCC(C)(C)OC(=O)NC1[C@H]2CNC[C@@H]12.Cc1cn2nc([C@@H]3CCCCN3C(=O)c3cc(Cl)ccc3NS(C)(=O)=O)cc2nc1Cl.Cc1cn2nc([C@@H]3CCCCN3C(=O)c3cc(Cl)ccc3NS(C)(=O)=O)cc2nc1N1C[C@@H]2C(N)[C@@H]2C1
InChIInChI=1S/C25H30ClN7O3S.C20H21Cl2N5O3S.C10H18N2O2/c1-14-11-33-22(28-24(14)31-12-17-18(13-31)23(17)27)10-20(29-33)21-5-3-4-8-32(21)25(34)16-9-15(26)6-7-19(16)30-37(2,35)36;1-12-11-27-18(23-19(12)22)10-16(24-27)17-5-3-4-8-26(17)20(28)14-9-13(21)6-7-15(14)25-31(2,29)30;1-10(2,3)14-9(13)12-8-6-4-11-5-7(6)8/h6-7,9-11,17-18,21,23,30H,3-5,8,12-13,27H2,1-2H3;6-7,9-11,17,25H,3-5,8H2,1-2H3;6-8,11H,4-5H2,1-3H3,(H,12,13)/t17-,18+,21-,23?;17-;6-,7+,8?/m00./s1
InChIKeyKYWWXZJVTCPWJA-WYRXNQPYSA-N
MW1224.74 g/mol
LogP7.64
Rot. Bonds10

About N-[2-[(2S)-2-[5-[(1S,5R)-6-amino-3-azabicyclo[3.1.0]hexan-3-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide;tert-butyl N-[(1R,5S)-3-azabicyclo[3.1.0]hexan-6-yl]carbamate;N-[4-chloro-2-[(2S)-2-(5-chloro-6-methylpyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]phenyl]methanesulfonamide

N-[2-[(2S)-2-[5-[(1S,5R)-6-amino-3-azabicyclo[3.1.0]hexan-3-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide;tert-butyl N-[(1R,5S)-3-azabicyclo[3.1.0]hexan-6-yl]carbamate;N-[4-chloro-2-[(2S)-2-(5-chloro-6-methylpyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]phenyl]methanesulfonamide (PubChem CID 159280822) has the molecular formula C55H69Cl3N14O8S2 and a molecular weight of 1224.74 g/mol. Its IUPAC name is N-[2-[(2S)-2-[5-[(1S,5R)-6-amino-3-azabicyclo[3.1.0]hexan-3-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide;tert-butyl N-[(1R,5S)-3-azabicyclo[3.1.0]hexan-6-yl]carbamate;N-[4-chloro-2-[(2S)-2-(5-chloro-6-methylpyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[2-[(2S)-2-[5-[(1S,5R)-6-amino-3-azabicyclo[3.1.0]hexan-3-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide;tert-butyl N-[(1R,5S)-3-azabicyclo[3.1.0]hexan-6-yl]carbamate;N-[4-chloro-2-[(2S)-2-(5-chloro-6-methylpyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]phenyl]methanesulfonamide
PubChem CID159280822
Molecular FormulaC55H69Cl3N14O8S2
Molecular Weight1224.74 g/mol
Exact Mass1222.39
IUPAC NameN-[2-[(2S)-2-[5-[(1S,5R)-6-amino-3-azabicyclo[3.1.0]hexan-3-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide;tert-butyl N-[(1R,5S)-3-azabicyclo[3.1.0]hexan-6-yl]carbamate;N-[4-chloro-2-[(2S)-2-(5-chloro-6-methylpyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]phenyl]methanesulfonamide
SMILESCC(C)(C)OC(=O)NC1[C@H]2CNC[C@@H]12.Cc1cn2nc([C@@H]3CCCCN3C(=O)c3cc(Cl)ccc3NS(C)(=O)=O)cc2nc1Cl.Cc1cn2nc([C@@H]3CCCCN3C(=O)c3cc(Cl)ccc3NS(C)(=O)=O)cc2nc1N1C[C@@H]2C(N)[C@@H]2C1
InChIInChI=1S/C25H30ClN7O3S.C20H21Cl2N5O3S.C10H18N2O2/c1-14-11-33-22(28-24(14)31-12-17-18(13-31)23(17)27)10-20(29-33)21-5-3-4-8-32(21)25(34)16-9-15(26)6-7-19(16)30-37(2,35)36;1-12-11-27-18(23-19(12)22)10-16(24-27)17-5-3-4-8-26(17)20(28)14-9-13(21)6-7-15(14)25-31(2,29)30;1-10(2,3)14-9(13)12-8-6-4-11-5-7(6)8/h6-7,9-11,17-18,21,23,30H,3-5,8,12-13,27H2,1-2H3;6-7,9-11,17,25H,3-5,8H2,1-2H3;6-8,11H,4-5H2,1-3H3,(H,12,13)/t17-,18+,21-,23?;17-;6-,7+,8?/m00./s1
InChIKeyKYWWXZJVTCPWJA-WYRXNQPYSA-N
XLogP7.64
TPSA272.96 Ų
H-Bond Donors5
H-Bond Acceptors17
Rotatable Bonds10
Heavy Atoms82
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001224.74
LogP ≤ 57.64
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1017

Analyze N-[2-[(2S)-2-[5-[(1S,5R)-6-amino-3-azabicyclo[3.1.0]hexan-3-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide;tert-butyl N-[(1R,5S)-3-azabicyclo[3.1.0]hexan-6-yl]carbamate;N-[4-chloro-2-[(2S)-2-(5-chloro-6-methylpyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]phenyl]methanesulfonamide with MolForge

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Related Compounds

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-[(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-[(2S)-2-(5-chloro-6-methylpyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]phenyl]methanesulfonamide;N-[4-chloro-2-[(2S)-2-[5-(3-hydroxypiperidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide;methane;piperidin-3-ol
CID 159168127
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-[2-[(2S)-2-[5-[(3S,4S)-3-amino-4-propylpyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide
CID 131996113
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-[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-(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
N-[4-chloro-2-[(2S)-2-(5-chloro-6-methylpyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]phenyl]methanesulfonamide;N-[4-chloro-2-[(2S)-2-[6-methyl-5-(3-phenylpyrrolidin-1-yl)pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide;3-phenylpyrrolidine;hydrochloride
CID 159861916
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
5-[(3S)-3-aminopyrrolidin-1-yl]-2-[(2S)-1-[5-chloro-2-(dimethylsulfamoylamino)benzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidine;tert-butyl N-[(3S)-1-[2-[(2S)-1-[5-chloro-2-(dimethylsulfamoylamino)benzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-3-yl]carbamate;hydrochloride
CID 159078126
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

Frequently Asked Questions

What is the IUPAC name of N-[2-[(2S)-2-[5-[(1S,5R)-6-amino-3-azabicyclo[3.1.0]hexan-3-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide;tert-butyl N-[(1R,5S)-3-azabicyclo[3.1.0]hexan-6-yl]carbamate;N-[4-chloro-2-[(2S)-2-(5-chloro-6-methylpyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]phenyl]methanesulfonamide?
The IUPAC name of N-[2-[(2S)-2-[5-[(1S,5R)-6-amino-3-azabicyclo[3.1.0]hexan-3-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide;tert-butyl N-[(1R,5S)-3-azabicyclo[3.1.0]hexan-6-yl]carbamate;N-[4-chloro-2-[(2S)-2-(5-chloro-6-methylpyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]phenyl]methanesulfonamide (CID 159280822) is N-[2-[(2S)-2-[5-[(1S,5R)-6-amino-3-azabicyclo[3.1.0]hexan-3-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide;tert-butyl N-[(1R,5S)-3-azabicyclo[3.1.0]hexan-6-yl]carbamate;N-[4-chloro-2-[(2S)-2-(5-chloro-6-methylpyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]phenyl]methanesulfonamide.
What is the SMILES notation for N-[2-[(2S)-2-[5-[(1S,5R)-6-amino-3-azabicyclo[3.1.0]hexan-3-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide;tert-butyl N-[(1R,5S)-3-azabicyclo[3.1.0]hexan-6-yl]carbamate;N-[4-chloro-2-[(2S)-2-(5-chloro-6-methylpyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]phenyl]methanesulfonamide?
The canonical SMILES for N-[2-[(2S)-2-[5-[(1S,5R)-6-amino-3-azabicyclo[3.1.0]hexan-3-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide;tert-butyl N-[(1R,5S)-3-azabicyclo[3.1.0]hexan-6-yl]carbamate;N-[4-chloro-2-[(2S)-2-(5-chloro-6-methylpyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]phenyl]methanesulfonamide is CC(C)(C)OC(=O)NC1[C@H]2CNC[C@@H]12.Cc1cn2nc([C@@H]3CCCCN3C(=O)c3cc(Cl)ccc3NS(C)(=O)=O)cc2nc1Cl.Cc1cn2nc([C@@H]3CCCCN3C(=O)c3cc(Cl)ccc3NS(C)(=O)=O)cc2nc1N1C[C@@H]2C(N)[C@@H]2C1.
What is the InChIKey of N-[2-[(2S)-2-[5-[(1S,5R)-6-amino-3-azabicyclo[3.1.0]hexan-3-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide;tert-butyl N-[(1R,5S)-3-azabicyclo[3.1.0]hexan-6-yl]carbamate;N-[4-chloro-2-[(2S)-2-(5-chloro-6-methylpyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]phenyl]methanesulfonamide?
The InChIKey is KYWWXZJVTCPWJA-WYRXNQPYSA-N. The full InChI is InChI=1S/C25H30ClN7O3S.C20H21Cl2N5O3S.C10H18N2O2/c1-14-11-33-22(28-24(14)31-12-17-18(13-31)23(17)27)10-20(29-33)21-5-3-4-8-32(21)25(34)16-9-15(26)6-7-19(16)30-37(2,35)36;1-12-11-27-18(23-19(12)22)10-16(24-27)17-5-3-4-8-26(17)20(28)14-9-13(21)6-7-15(14)25-31(2,29)30;1-10(2,3)14-9(13)12-8-6-4-11-5-7(6)8/h6-7,9-11,17-18,21,23,30H,3-5,8,12-13,27H2,1-2H3;6-7,9-11,17,25H,3-5,8H2,1-2H3;6-8,11H,4-5H2,1-3H3,(H,12,13)/t17-,18+,21-,23?;17-;6-,7+,8?/m00./s1.
What are the key properties of N-[2-[(2S)-2-[5-[(1S,5R)-6-amino-3-azabicyclo[3.1.0]hexan-3-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide;tert-butyl N-[(1R,5S)-3-azabicyclo[3.1.0]hexan-6-yl]carbamate;N-[4-chloro-2-[(2S)-2-(5-chloro-6-methylpyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]phenyl]methanesulfonamide?
N-[2-[(2S)-2-[5-[(1S,5R)-6-amino-3-azabicyclo[3.1.0]hexan-3-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide;tert-butyl N-[(1R,5S)-3-azabicyclo[3.1.0]hexan-6-yl]carbamate;N-[4-chloro-2-[(2S)-2-(5-chloro-6-methylpyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]phenyl]methanesulfonamide has a molecular weight of 1224.74 g/mol, XLogP of 7.64, 10 rotatable bonds, 5 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(2S)-2-[5-[(1S,5R)-6-amino-3-azabicyclo[3.1.0]hexan-3-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide;tert-butyl N-[(1R,5S)-3-azabicyclo[3.1.0]hexan-6-yl]carbamate;N-[4-chloro-2-[(2S)-2-(5-chloro-6-methylpyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]phenyl]methanesulfonamide is sourced from PubChem (CID 159280822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).