N-[4-chloro-2-[(2S)-2-[6-methyl-5-(3-pyridin-2-yloxyazetidin-1-yl)pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide

C28H30ClN7O4S — CID 56597115

IUPACN-[4-chloro-2-[(2S)-2-[6-methyl-5-(3-pyridin-2-yloxyazetidin-1-yl)pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide
SMILESCc1cn2nc([C@@H]3CCCCN3C(=O)c3cc(Cl)ccc3NS(C)(=O)=O)cc2nc1N1CC(Oc2ccccn2)C1
InChIInChI=1S/C28H30ClN7O4S/c1-18-15-36-25(31-27(18)34-16-20(17-34)40-26-8-3-5-11-30-26)14-23(32-36)24-7-4-6-12-35(24)28(37)21-13-19(29)9-10-22(21)33-41(2,38)39/h3,5,8-11,13-15,20,24,33H,4,6-7,12,16-17H2,1-2H3/t24-/m0/s1
InChIKeyKSWNGSQFSBLSMD-DEOSSOPVSA-N
MW596.11 g/mol
LogP4.09
Rot. Bonds7

About N-[4-chloro-2-[(2S)-2-[6-methyl-5-(3-pyridin-2-yloxyazetidin-1-yl)pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide

N-[4-chloro-2-[(2S)-2-[6-methyl-5-(3-pyridin-2-yloxyazetidin-1-yl)pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide (PubChem CID 56597115) has the molecular formula C28H30ClN7O4S and a molecular weight of 596.11 g/mol. Its IUPAC name is N-[4-chloro-2-[(2S)-2-[6-methyl-5-(3-pyridin-2-yloxyazetidin-1-yl)pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[4-chloro-2-[(2S)-2-[6-methyl-5-(3-pyridin-2-yloxyazetidin-1-yl)pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide
PubChem CID56597115
Molecular FormulaC28H30ClN7O4S
Molecular Weight596.11 g/mol
Exact Mass595.18
IUPAC NameN-[4-chloro-2-[(2S)-2-[6-methyl-5-(3-pyridin-2-yloxyazetidin-1-yl)pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide
SMILESCc1cn2nc([C@@H]3CCCCN3C(=O)c3cc(Cl)ccc3NS(C)(=O)=O)cc2nc1N1CC(Oc2ccccn2)C1
InChIInChI=1S/C28H30ClN7O4S/c1-18-15-36-25(31-27(18)34-16-20(17-34)40-26-8-3-5-11-30-26)14-23(32-36)24-7-4-6-12-35(24)28(37)21-13-19(29)9-10-22(21)33-41(2,38)39/h3,5,8-11,13-15,20,24,33H,4,6-7,12,16-17H2,1-2H3/t24-/m0/s1
InChIKeyKSWNGSQFSBLSMD-DEOSSOPVSA-N
XLogP4.09
TPSA122.03 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500596.11
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-2-[(2S)-2-[6-methyl-5-(3-pyridin-2-yloxyazetidin-1-yl)pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide?
The IUPAC name of N-[4-chloro-2-[(2S)-2-[6-methyl-5-(3-pyridin-2-yloxyazetidin-1-yl)pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide (CID 56597115) is N-[4-chloro-2-[(2S)-2-[6-methyl-5-(3-pyridin-2-yloxyazetidin-1-yl)pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide.
What is the SMILES notation for N-[4-chloro-2-[(2S)-2-[6-methyl-5-(3-pyridin-2-yloxyazetidin-1-yl)pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide?
The canonical SMILES for N-[4-chloro-2-[(2S)-2-[6-methyl-5-(3-pyridin-2-yloxyazetidin-1-yl)pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide is Cc1cn2nc([C@@H]3CCCCN3C(=O)c3cc(Cl)ccc3NS(C)(=O)=O)cc2nc1N1CC(Oc2ccccn2)C1.
What is the InChIKey of N-[4-chloro-2-[(2S)-2-[6-methyl-5-(3-pyridin-2-yloxyazetidin-1-yl)pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide?
The InChIKey is KSWNGSQFSBLSMD-DEOSSOPVSA-N. The full InChI is InChI=1S/C28H30ClN7O4S/c1-18-15-36-25(31-27(18)34-16-20(17-34)40-26-8-3-5-11-30-26)14-23(32-36)24-7-4-6-12-35(24)28(37)21-13-19(29)9-10-22(21)33-41(2,38)39/h3,5,8-11,13-15,20,24,33H,4,6-7,12,16-17H2,1-2H3/t24-/m0/s1.
What are the key properties of N-[4-chloro-2-[(2S)-2-[6-methyl-5-(3-pyridin-2-yloxyazetidin-1-yl)pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide?
N-[4-chloro-2-[(2S)-2-[6-methyl-5-(3-pyridin-2-yloxyazetidin-1-yl)pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide has a molecular weight of 596.11 g/mol, XLogP of 4.09, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-chloro-2-[(2S)-2-[6-methyl-5-(3-pyridin-2-yloxyazetidin-1-yl)pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide is sourced from PubChem (CID 56597115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).