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

C54H69Cl3N14O8S2 — CID 160554171

About 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

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 (PubChem CID 160554171) has the molecular formula C54H69Cl3N14O8S2 and a molecular weight of 1212.73 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 160554171
• Molecular Formula: C54H69Cl3N14O8S2
• Molecular Weight: 1212.73 g/mol
• Exact Mass: 1210.39
• IUPAC Name: 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
• SMILES: CC1CN(c2cc(N3CCOCC3)n3nc([C@@H]4CCCCN4C(=O)c4cc(Cl)ccc4NS(C)(=O)=O)cc3n2)C1.CC1CNC1.CS(=O)(=O)Nc1ccc(Cl)cc1C(=O)N1CCCC[C@H]1c1cc2nc(Cl)cc(N3CCOCC3)n2n1
• InChI: InChI=1S/C27H34ClN7O4S.C23H26Cl2N6O4S.C4H9N/c1-18-16-33(17-18)24-15-26(32-9-11-39-12-10-32)35-25(29-24)14-22(30-35)23-5-3-4-8-34(23)27(36)20-13-19(28)6-7-21(20)31-40(2,37)38;1-36(33,34)28-17-6-5-15(24)12-16(17)23(32)30-7-3-2-4-19(30)18-13-21-26-20(25)14-22(31(21)27-18)29-8-10-35-11-9-29;1-4-2-5-3-4/h6-7,13-15,18,23,31H,3-5,8-12,16-17H2,1-2H3;5-6,12-14,19,28H,2-4,7-11H2,1H3;4-5H,2-3H2,1H3/t23-;19-;/m00./s1
• InChIKey: QYLQTSDBRAKOAE-HSBZSFBESA-N
• XLogP: 7.25
• TPSA: 233.55 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 18
• Rotatable Bonds: 11
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1212.73
LogP ≤ 5	7.25
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	18

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is CC1CN(c2cc(N3CCOCC3)n3nc([C@@H]4CCCCN4C(=O)c4cc(Cl)ccc4NS(C)(=O)=O)cc3n2)C1.CC1CNC1.CS(=O)(=O)Nc1ccc(Cl)cc1C(=O)N1CCCC[C@H]1c1cc2nc(Cl)cc(N3CCOCC3)n2n1.

What is the InChIKey of 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?

The InChIKey is QYLQTSDBRAKOAE-HSBZSFBESA-N. The full InChI is InChI=1S/C27H34ClN7O4S.C23H26Cl2N6O4S.C4H9N/c1-18-16-33(17-18)24-15-26(32-9-11-39-12-10-32)35-25(29-24)14-22(30-35)23-5-3-4-8-34(23)27(36)20-13-19(28)6-7-21(20)31-40(2,37)38;1-36(33,34)28-17-6-5-15(24)12-16(17)23(32)30-7-3-2-4-19(30)18-13-21-26-20(25)14-22(31(21)27-18)29-8-10-35-11-9-29;1-4-2-5-3-4/h6-7,13-15,18,23,31H,3-5,8-12,16-17H2,1-2H3;5-6,12-14,19,28H,2-4,7-11H2,1H3;4-5H,2-3H2,1H3/t23-;19-;/m00./s1.

What are the key properties of 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?

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 has a molecular weight of 1212.73 g/mol, XLogP of 7.25, 11 rotatable bonds, 3 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 160554171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).