N-[4-chloro-2-[(2S,5S)-2-(5-chloro-7-morpholin-4-ylpyrazolo[1,5-a]pyrimidin-2-yl)-5-methylpiperidine-1-carbonyl]phenyl]methanesulfonamide

C24H28Cl2N6O4S — CID 58029965

IUPACN-[4-chloro-2-[(2S,5S)-2-(5-chloro-7-morpholin-4-ylpyrazolo[1,5-a]pyrimidin-2-yl)-5-methylpiperidine-1-carbonyl]phenyl]methanesulfonamide
SMILESC[C@H]1CC[C@@H](c2cc3nc(Cl)cc(N4CCOCC4)n3n2)N(C(=O)c2cc(Cl)ccc2NS(C)(=O)=O)C1
InChIInChI=1S/C24H28Cl2N6O4S/c1-15-3-6-20(31(14-15)24(33)17-11-16(25)4-5-18(17)29-37(2,34)35)19-12-22-27-21(26)13-23(32(22)28-19)30-7-9-36-10-8-30/h4-5,11-13,15,20,29H,3,6-10,14H2,1-2H3/t15-,20-/m0/s1
InChIKeyLDVWKNFTHIKZSH-YWZLYKJASA-N
MW567.50 g/mol
LogP3.86
Rot. Bonds5

About N-[4-chloro-2-[(2S,5S)-2-(5-chloro-7-morpholin-4-ylpyrazolo[1,5-a]pyrimidin-2-yl)-5-methylpiperidine-1-carbonyl]phenyl]methanesulfonamide

N-[4-chloro-2-[(2S,5S)-2-(5-chloro-7-morpholin-4-ylpyrazolo[1,5-a]pyrimidin-2-yl)-5-methylpiperidine-1-carbonyl]phenyl]methanesulfonamide (PubChem CID 58029965) has the molecular formula C24H28Cl2N6O4S and a molecular weight of 567.50 g/mol. Its IUPAC name is N-[4-chloro-2-[(2S,5S)-2-(5-chloro-7-morpholin-4-ylpyrazolo[1,5-a]pyrimidin-2-yl)-5-methylpiperidine-1-carbonyl]phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[4-chloro-2-[(2S,5S)-2-(5-chloro-7-morpholin-4-ylpyrazolo[1,5-a]pyrimidin-2-yl)-5-methylpiperidine-1-carbonyl]phenyl]methanesulfonamide
PubChem CID58029965
Molecular FormulaC24H28Cl2N6O4S
Molecular Weight567.50 g/mol
Exact Mass566.13
IUPAC NameN-[4-chloro-2-[(2S,5S)-2-(5-chloro-7-morpholin-4-ylpyrazolo[1,5-a]pyrimidin-2-yl)-5-methylpiperidine-1-carbonyl]phenyl]methanesulfonamide
SMILESC[C@H]1CC[C@@H](c2cc3nc(Cl)cc(N4CCOCC4)n3n2)N(C(=O)c2cc(Cl)ccc2NS(C)(=O)=O)C1
InChIInChI=1S/C24H28Cl2N6O4S/c1-15-3-6-20(31(14-15)24(33)17-11-16(25)4-5-18(17)29-37(2,34)35)19-12-22-27-21(26)13-23(32(22)28-19)30-7-9-36-10-8-30/h4-5,11-13,15,20,29H,3,6-10,14H2,1-2H3/t15-,20-/m0/s1
InChIKeyLDVWKNFTHIKZSH-YWZLYKJASA-N
XLogP3.86
TPSA109.14 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500567.50
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-[4-chloro-2-[(2S,5S)-2-(5-chloro-7-morpholin-4-ylpyrazolo[1,5-a]pyrimidin-2-yl)-5-methylpiperidine-1-carbonyl]phenyl]methanesulfonamide;N-[4-chloro-2-[(2S,5S)-2-(5,7-dichloropyrazolo[1,5-a]pyrimidin-2-yl)-5-methylpiperidine-1-carbonyl]phenyl]methanesulfonamide;morpholine
CID 158561771
azetidine;N-[2-[(2S,5S)-2-[5-(azetidin-1-yl)-7-morpholin-4-ylpyrazolo[1,5-a]pyrimidin-2-yl]-5-methylpiperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide;N-[4-chloro-2-[(2S,5S)-2-(5-chloro-7-morpholin-4-ylpyrazolo[1,5-a]pyrimidin-2-yl)-5-methylpiperidine-1-carbonyl]phenyl]methanesulfonamide;methane;hydrochloride
CID 158931429
N-[4-chloro-2-[(2S)-2-(5-chloro-7-morpholin-4-ylpyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]phenyl]methanesulfonamide;N-[4-chloro-2-[(2S)-2-[5-(3-methylazetidin-1-yl)-7-morpholin-4-ylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide;3-methylazetidine
CID 160554171
N-[4-chloro-2-[(2S)-2-[7-morpholin-4-yl-5-(1,2-oxazolidin-2-yl)pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide
CID 56598377
N-[4-chloro-2-[2-[5-chloro-7-[3-(trifluoromethyl)piperazin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide
CID 123156336
N-[2-[2-[5-(3-aminoazetidin-1-yl)-7-morpholin-4-ylpyrazolo[1,5-a]pyrimidin-2-yl]azepane-1-carbonyl]-4-chlorophenyl]methanesulfonamide;tert-butyl N-(azetidin-3-yl)carbamate;N-[4-chloro-2-[2-(5-chloro-7-morpholin-4-ylpyrazolo[1,5-a]pyrimidin-2-yl)azepane-1-carbonyl]phenyl]methanesulfonamide
CID 160917696
N-[4-chloro-2-[(2S,5S)-2-(5-chloro-6-methylpyrazolo[1,5-a]pyrimidin-2-yl)-5-methylpiperidine-1-carbonyl]phenyl]methanesulfonamide
CID 58029555
N-[4-chloro-2-[(2S)-2-[5-chloro-7-(4-hydroxypiperidin-1-yl)pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide;N-[4-chloro-2-[(2S)-2-(5,7-dichloropyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]phenyl]methanesulfonamide;piperidin-4-ol
CID 159442307
N-[4-chloro-2-[(2S)-2-(5,7-dichloropyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]phenyl]methanesulfonamide;N-[4-chloro-2-[(2S)-2-[5-(3-hydroxyazetidin-1-yl)-7-(2-oxa-6-azaspiro[3.3]heptan-6-yl)pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide
CID 159362375
N-[2-[(2S)-2-[5-(azetidin-1-yl)-7-(4-hydroxypiperidin-1-yl)pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide
CID 56598101
N-[2-[2-[7-(3-aminopyrrolidin-1-yl)-5-(azetidin-1-yl)pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide
CID 76668362
N-[2-[(2S)-2-[7-(1-aminoazetidin-3-yl)-5-[(3R)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide
CID 58029913

Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-2-[(2S,5S)-2-(5-chloro-7-morpholin-4-ylpyrazolo[1,5-a]pyrimidin-2-yl)-5-methylpiperidine-1-carbonyl]phenyl]methanesulfonamide?
The IUPAC name of N-[4-chloro-2-[(2S,5S)-2-(5-chloro-7-morpholin-4-ylpyrazolo[1,5-a]pyrimidin-2-yl)-5-methylpiperidine-1-carbonyl]phenyl]methanesulfonamide (CID 58029965) is N-[4-chloro-2-[(2S,5S)-2-(5-chloro-7-morpholin-4-ylpyrazolo[1,5-a]pyrimidin-2-yl)-5-methylpiperidine-1-carbonyl]phenyl]methanesulfonamide.
What is the SMILES notation for N-[4-chloro-2-[(2S,5S)-2-(5-chloro-7-morpholin-4-ylpyrazolo[1,5-a]pyrimidin-2-yl)-5-methylpiperidine-1-carbonyl]phenyl]methanesulfonamide?
The canonical SMILES for N-[4-chloro-2-[(2S,5S)-2-(5-chloro-7-morpholin-4-ylpyrazolo[1,5-a]pyrimidin-2-yl)-5-methylpiperidine-1-carbonyl]phenyl]methanesulfonamide is C[C@H]1CC[C@@H](c2cc3nc(Cl)cc(N4CCOCC4)n3n2)N(C(=O)c2cc(Cl)ccc2NS(C)(=O)=O)C1.
What is the InChIKey of N-[4-chloro-2-[(2S,5S)-2-(5-chloro-7-morpholin-4-ylpyrazolo[1,5-a]pyrimidin-2-yl)-5-methylpiperidine-1-carbonyl]phenyl]methanesulfonamide?
The InChIKey is LDVWKNFTHIKZSH-YWZLYKJASA-N. The full InChI is InChI=1S/C24H28Cl2N6O4S/c1-15-3-6-20(31(14-15)24(33)17-11-16(25)4-5-18(17)29-37(2,34)35)19-12-22-27-21(26)13-23(32(22)28-19)30-7-9-36-10-8-30/h4-5,11-13,15,20,29H,3,6-10,14H2,1-2H3/t15-,20-/m0/s1.
What are the key properties of N-[4-chloro-2-[(2S,5S)-2-(5-chloro-7-morpholin-4-ylpyrazolo[1,5-a]pyrimidin-2-yl)-5-methylpiperidine-1-carbonyl]phenyl]methanesulfonamide?
N-[4-chloro-2-[(2S,5S)-2-(5-chloro-7-morpholin-4-ylpyrazolo[1,5-a]pyrimidin-2-yl)-5-methylpiperidine-1-carbonyl]phenyl]methanesulfonamide has a molecular weight of 567.50 g/mol, XLogP of 3.86, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-chloro-2-[(2S,5S)-2-(5-chloro-7-morpholin-4-ylpyrazolo[1,5-a]pyrimidin-2-yl)-5-methylpiperidine-1-carbonyl]phenyl]methanesulfonamide is sourced from PubChem (CID 58029965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).