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

C56H78Cl4N14O8S2 — CID 158931429

About 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

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 (PubChem CID 158931429) has the molecular formula C56H78Cl4N14O8S2 and a molecular weight of 1281.28 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 158931429
• Molecular Formula: C56H78Cl4N14O8S2
• Molecular Weight: 1281.28 g/mol
• Exact Mass: 1278.43
• IUPAC Name: 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
• SMILES: C.C.C1CNC1.C[C@H]1CC[C@@H](c2cc3nc(Cl)cc(N4CCOCC4)n3n2)N(C(=O)c2cc(Cl)ccc2NS(C)(=O)=O)C1.C[C@H]1CC[C@@H](c2cc3nc(N4CCC4)cc(N4CCOCC4)n3n2)N(C(=O)c2cc(Cl)ccc2NS(C)(=O)=O)C1.Cl
• InChI: InChI=1S/C27H34ClN7O4S.C24H28Cl2N6O4S.C3H7N.2CH4.ClH/c1-18-4-7-23(34(17-18)27(36)20-14-19(28)5-6-21(20)31-40(2,37)38)22-15-25-29-24(32-8-3-9-32)16-26(35(25)30-22)33-10-12-39-13-11-33;1-15-3-6-20(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;1-2-4-3-1;;;/h5-6,14-16,18,23,31H,3-4,7-13,17H2,1-2H3;4-5,11-13,15,20,29H,3,6-10,14H2,1-2H3;4H,1-3H2;2*1H4;1H/t18-,23-;15-,20-;;;;/m00..../s1
• InChIKey: CVDFLJSRIOEULW-NZPVDZRASA-N
• XLogP: 8.95
• TPSA: 233.55 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 18
• Rotatable Bonds: 11
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1281.28
LogP ≤ 5	8.95
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	18

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is C.C.C1CNC1.C[C@H]1CC[C@@H](c2cc3nc(Cl)cc(N4CCOCC4)n3n2)N(C(=O)c2cc(Cl)ccc2NS(C)(=O)=O)C1.C[C@H]1CC[C@@H](c2cc3nc(N4CCC4)cc(N4CCOCC4)n3n2)N(C(=O)c2cc(Cl)ccc2NS(C)(=O)=O)C1.Cl.

What is the InChIKey of 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?

The InChIKey is CVDFLJSRIOEULW-NZPVDZRASA-N. The full InChI is InChI=1S/C27H34ClN7O4S.C24H28Cl2N6O4S.C3H7N.2CH4.ClH/c1-18-4-7-23(34(17-18)27(36)20-14-19(28)5-6-21(20)31-40(2,37)38)22-15-25-29-24(32-8-3-9-32)16-26(35(25)30-22)33-10-12-39-13-11-33;1-15-3-6-20(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;1-2-4-3-1;;;/h5-6,14-16,18,23,31H,3-4,7-13,17H2,1-2H3;4-5,11-13,15,20,29H,3,6-10,14H2,1-2H3;4H,1-3H2;2*1H4;1H/t18-,23-;15-,20-;;;;/m00..../s1.

What are the key properties of 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?

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 has a molecular weight of 1281.28 g/mol, XLogP of 8.95, 11 rotatable bonds, 3 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 158931429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).