N-[4-amino-2-[(2S)-2-[5-(azetidin-1-yl)-7-morpholin-4-ylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide;2-amino-5-methylbenzoic acid;4-[5-chloro-2-[(2S)-piperidin-2-yl]pyrazolo[1,5-a]pyrimidin-7-yl]morpholine;cyclobutane;methanesulfinate

C54H74ClN14O9S2- — CID 158053945

About N-[4-amino-2-[(2S)-2-[5-(azetidin-1-yl)-7-morpholin-4-ylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide;2-amino-5-methylbenzoic acid;4-[5-chloro-2-[(2S)-piperidin-2-yl]pyrazolo[1,5-a]pyrimidin-7-yl]morpholine;cyclobutane;methanesulfinate

N-[4-amino-2-[(2S)-2-[5-(azetidin-1-yl)-7-morpholin-4-ylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide;2-amino-5-methylbenzoic acid;4-[5-chloro-2-[(2S)-piperidin-2-yl]pyrazolo[1,5-a]pyrimidin-7-yl]morpholine;cyclobutane;methanesulfinate (PubChem CID 158053945) has the molecular formula C54H74ClN14O9S2- and a molecular weight of 1162.86 g/mol. Its IUPAC name is N-[4-amino-2-[(2S)-2-[5-(azetidin-1-yl)-7-morpholin-4-ylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide;2-amino-5-methylbenzoic acid;4-[5-chloro-2-[(2S)-piperidin-2-yl]pyrazolo[1,5-a]pyrimidin-7-yl]morpholine;cyclobutane;methanesulfinate.

Molecular Properties

• Compound Name: N-[4-amino-2-[(2S)-2-[5-(azetidin-1-yl)-7-morpholin-4-ylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide;2-amino-5-methylbenzoic acid;4-[5-chloro-2-[(2S)-piperidin-2-yl]pyrazolo[1,5-a]pyrimidin-7-yl]morpholine;cyclobutane;methanesulfinate
• PubChem CID: 158053945
• Molecular Formula: C54H74ClN14O9S2-
• Molecular Weight: 1162.86 g/mol
• Exact Mass: 1161.49
• IUPAC Name: N-[4-amino-2-[(2S)-2-[5-(azetidin-1-yl)-7-morpholin-4-ylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide;2-amino-5-methylbenzoic acid;4-[5-chloro-2-[(2S)-piperidin-2-yl]pyrazolo[1,5-a]pyrimidin-7-yl]morpholine;cyclobutane;methanesulfinate
• SMILES: C1CCC1.CS(=O)(=O)Nc1ccc(N)cc1C(=O)N1CCCC[C@H]1c1cc2nc(N3CCC3)cc(N3CCOCC3)n2n1.CS(=O)[O-].Cc1ccc(N)c(C(=O)O)c1.Clc1cc(N2CCOCC2)n2nc([C@@H]3CCCCN3)cc2n1
• InChI: InChI=1S/C26H34N8O4S.C15H20ClN5O.C8H9NO2.C4H8.CH4O2S/c1-39(36,37)30-20-7-6-18(27)15-19(20)26(35)33-10-3-2-5-22(33)21-16-24-28-23(31-8-4-9-31)17-25(34(24)29-21)32-11-13-38-14-12-32;16-13-10-15(20-5-7-22-8-6-20)21-14(18-13)9-12(19-21)11-3-1-2-4-17-11;1-5-2-3-7(9)6(4-5)8(10)11;1-2-4-3-1;1-4(2)3/h6-7,15-17,22,30H,2-5,8-14,27H2,1H3;9-11,17H,1-8H2;2-4H,9H2,1H3,(H,10,11);1-4H2;1H3,(H,2,3)/p-1/t22-;11-;;;/m00.../s1
• InChIKey: KXRVJOBUWSCMCG-PCLWZEMFSA-M
• XLogP: 6.46
• TPSA: 296.54 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 20
• Rotatable Bonds: 9
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1162.86
LogP ≤ 5	6.46
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-amino-2-[(2S)-2-[5-(azetidin-1-yl)-7-morpholin-4-ylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide;2-amino-5-methylbenzoic acid;4-[5-chloro-2-[(2S)-piperidin-2-yl]pyrazolo[1,5-a]pyrimidin-7-yl]morpholine;cyclobutane;methanesulfinate?

The IUPAC name of N-[4-amino-2-[(2S)-2-[5-(azetidin-1-yl)-7-morpholin-4-ylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide;2-amino-5-methylbenzoic acid;4-[5-chloro-2-[(2S)-piperidin-2-yl]pyrazolo[1,5-a]pyrimidin-7-yl]morpholine;cyclobutane;methanesulfinate (CID 158053945) is N-[4-amino-2-[(2S)-2-[5-(azetidin-1-yl)-7-morpholin-4-ylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide;2-amino-5-methylbenzoic acid;4-[5-chloro-2-[(2S)-piperidin-2-yl]pyrazolo[1,5-a]pyrimidin-7-yl]morpholine;cyclobutane;methanesulfinate.

What is the SMILES notation for N-[4-amino-2-[(2S)-2-[5-(azetidin-1-yl)-7-morpholin-4-ylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide;2-amino-5-methylbenzoic acid;4-[5-chloro-2-[(2S)-piperidin-2-yl]pyrazolo[1,5-a]pyrimidin-7-yl]morpholine;cyclobutane;methanesulfinate?

The canonical SMILES for N-[4-amino-2-[(2S)-2-[5-(azetidin-1-yl)-7-morpholin-4-ylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide;2-amino-5-methylbenzoic acid;4-[5-chloro-2-[(2S)-piperidin-2-yl]pyrazolo[1,5-a]pyrimidin-7-yl]morpholine;cyclobutane;methanesulfinate is C1CCC1.CS(=O)(=O)Nc1ccc(N)cc1C(=O)N1CCCC[C@H]1c1cc2nc(N3CCC3)cc(N3CCOCC3)n2n1.CS(=O)[O-].Cc1ccc(N)c(C(=O)O)c1.Clc1cc(N2CCOCC2)n2nc([C@@H]3CCCCN3)cc2n1.

What is the InChIKey of N-[4-amino-2-[(2S)-2-[5-(azetidin-1-yl)-7-morpholin-4-ylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide;2-amino-5-methylbenzoic acid;4-[5-chloro-2-[(2S)-piperidin-2-yl]pyrazolo[1,5-a]pyrimidin-7-yl]morpholine;cyclobutane;methanesulfinate?

The InChIKey is KXRVJOBUWSCMCG-PCLWZEMFSA-M. The full InChI is InChI=1S/C26H34N8O4S.C15H20ClN5O.C8H9NO2.C4H8.CH4O2S/c1-39(36,37)30-20-7-6-18(27)15-19(20)26(35)33-10-3-2-5-22(33)21-16-24-28-23(31-8-4-9-31)17-25(34(24)29-21)32-11-13-38-14-12-32;16-13-10-15(20-5-7-22-8-6-20)21-14(18-13)9-12(19-21)11-3-1-2-4-17-11;1-5-2-3-7(9)6(4-5)8(10)11;1-2-4-3-1;1-4(2)3/h6-7,15-17,22,30H,2-5,8-14,27H2,1H3;9-11,17H,1-8H2;2-4H,9H2,1H3,(H,10,11);1-4H2;1H3,(H,2,3)/p-1/t22-;11-;;;/m00.../s1.

What are the key properties of N-[4-amino-2-[(2S)-2-[5-(azetidin-1-yl)-7-morpholin-4-ylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide;2-amino-5-methylbenzoic acid;4-[5-chloro-2-[(2S)-piperidin-2-yl]pyrazolo[1,5-a]pyrimidin-7-yl]morpholine;cyclobutane;methanesulfinate?

N-[4-amino-2-[(2S)-2-[5-(azetidin-1-yl)-7-morpholin-4-ylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide;2-amino-5-methylbenzoic acid;4-[5-chloro-2-[(2S)-piperidin-2-yl]pyrazolo[1,5-a]pyrimidin-7-yl]morpholine;cyclobutane;methanesulfinate has a molecular weight of 1162.86 g/mol, XLogP of 6.46, 9 rotatable bonds, 5 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-amino-2-[(2S)-2-[5-(azetidin-1-yl)-7-morpholin-4-ylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide;2-amino-5-methylbenzoic acid;4-[5-chloro-2-[(2S)-piperidin-2-yl]pyrazolo[1,5-a]pyrimidin-7-yl]morpholine;cyclobutane;methanesulfinate is sourced from PubChem (CID 158053945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).