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

C51H67Cl3N12O8S2 — CID 159168127

IUPACN-[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
SMILESC.Cc1cn2nc([C@@H]3CCCCN3C(=O)c3cc(Cl)ccc3NS(C)(=O)=O)cc2nc1Cl.Cc1cn2nc([C@@H]3CCCCN3C(=O)c3cc(Cl)ccc3NS(C)(=O)=O)cc2nc1N1CCCC(O)C1.OC1CCCNC1
InChIInChI=1S/C25H31ClN6O4S.C20H21Cl2N5O3S.C5H11NO.CH4/c1-16-14-32-23(27-24(16)30-10-5-6-18(33)15-30)13-21(28-32)22-7-3-4-11-31(22)25(34)19-12-17(26)8-9-20(19)29-37(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;7-5-2-1-3-6-4-5;/h8-9,12-14,18,22,29,33H,3-7,10-11,15H2,1-2H3;6-7,9-11,17,25H,3-5,8H2,1-2H3;5-7H,1-4H2;1H4/t18?,22-;17-;;/m00../s1
InChIKeyKLIHTVAHXVJHAM-QORQJTEQSA-N
MW1146.67 g/mol
LogP7.84
Rot. Bonds9

About 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

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 (PubChem CID 159168127) has the molecular formula C51H67Cl3N12O8S2 and a molecular weight of 1146.67 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[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
PubChem CID159168127
Molecular FormulaC51H67Cl3N12O8S2
Molecular Weight1146.67 g/mol
Exact Mass1144.37
IUPAC NameN-[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
SMILESC.Cc1cn2nc([C@@H]3CCCCN3C(=O)c3cc(Cl)ccc3NS(C)(=O)=O)cc2nc1Cl.Cc1cn2nc([C@@H]3CCCCN3C(=O)c3cc(Cl)ccc3NS(C)(=O)=O)cc2nc1N1CCCC(O)C1.OC1CCCNC1
InChIInChI=1S/C25H31ClN6O4S.C20H21Cl2N5O3S.C5H11NO.CH4/c1-16-14-32-23(27-24(16)30-10-5-6-18(33)15-30)13-21(28-32)22-7-3-4-11-31(22)25(34)19-12-17(26)8-9-20(19)29-37(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;7-5-2-1-3-6-4-5;/h8-9,12-14,18,22,29,33H,3-7,10-11,15H2,1-2H3;6-7,9-11,17,25H,3-5,8H2,1-2H3;5-7H,1-4H2;1H4/t18?,22-;17-;;/m00../s1
InChIKeyKLIHTVAHXVJHAM-QORQJTEQSA-N
XLogP7.84
TPSA249.07 Ų
H-Bond Donors5
H-Bond Acceptors16
Rotatable Bonds9
Heavy Atoms76
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001146.67
LogP ≤ 57.84
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1016

Analyze 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 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,5S)-2-(5-chloro-6-methylpyrazolo[1,5-a]pyrimidin-2-yl)-5-methylpiperidine-1-carbonyl]phenyl]methanesulfonamide;N-[4-chloro-2-[(2S,5S)-2-[5-[(3R)-3-hydroxypyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]-5-methylpiperidine-1-carbonyl]phenyl]methanesulfonamide;(3R)-pyrrolidin-3-ol;hydrochloride
CID 160735222
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-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-[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
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-pyridin-2-ylpyrrolidin-1-yl)pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide;methane;2-pyrrolidin-3-ylpyridine;hydrochloride
CID 159116501
N-[2-[2-[5-(3-benzylpiperazin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide
CID 123300515
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-[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-[(3S,4R)-3-cyano-4-hydroxypyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide
CID 58030272

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C.Cc1cn2nc([C@@H]3CCCCN3C(=O)c3cc(Cl)ccc3NS(C)(=O)=O)cc2nc1Cl.Cc1cn2nc([C@@H]3CCCCN3C(=O)c3cc(Cl)ccc3NS(C)(=O)=O)cc2nc1N1CCCC(O)C1.OC1CCCNC1.
What is the InChIKey of 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?
The InChIKey is KLIHTVAHXVJHAM-QORQJTEQSA-N. The full InChI is InChI=1S/C25H31ClN6O4S.C20H21Cl2N5O3S.C5H11NO.CH4/c1-16-14-32-23(27-24(16)30-10-5-6-18(33)15-30)13-21(28-32)22-7-3-4-11-31(22)25(34)19-12-17(26)8-9-20(19)29-37(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;7-5-2-1-3-6-4-5;/h8-9,12-14,18,22,29,33H,3-7,10-11,15H2,1-2H3;6-7,9-11,17,25H,3-5,8H2,1-2H3;5-7H,1-4H2;1H4/t18?,22-;17-;;/m00../s1.
What are the key properties of 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?
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 has a molecular weight of 1146.67 g/mol, XLogP of 7.84, 9 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 159168127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).