N-[2-[(2S)-2-[5-(azetidin-1-yl)-7-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide;N-[2-[(2S)-2-[5-(azetidin-1-yl)-7-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide;N-[4-bromo-2-[(2S)-2-[5-(3-methylazetidin-1-yl)-7-morpholin-4-ylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide

C83H105BrCl2F3N23O10S3 — CID 157466628

About N-[2-[(2S)-2-[5-(azetidin-1-yl)-7-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide;N-[2-[(2S)-2-[5-(azetidin-1-yl)-7-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide;N-[4-bromo-2-[(2S)-2-[5-(3-methylazetidin-1-yl)-7-morpholin-4-ylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide

N-[2-[(2S)-2-[5-(azetidin-1-yl)-7-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide;N-[2-[(2S)-2-[5-(azetidin-1-yl)-7-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide;N-[4-bromo-2-[(2S)-2-[5-(3-methylazetidin-1-yl)-7-morpholin-4-ylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide (PubChem CID 157466628) has the molecular formula C83H105BrCl2F3N23O10S3 and a molecular weight of 1888.91 g/mol. Its IUPAC name is N-[2-[(2S)-2-[5-(azetidin-1-yl)-7-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide;N-[2-[(2S)-2-[5-(azetidin-1-yl)-7-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide;N-[4-bromo-2-[(2S)-2-[5-(3-methylazetidin-1-yl)-7-morpholin-4-ylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide.

Molecular Properties

• Compound Name: N-[2-[(2S)-2-[5-(azetidin-1-yl)-7-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide;N-[2-[(2S)-2-[5-(azetidin-1-yl)-7-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide;N-[4-bromo-2-[(2S)-2-[5-(3-methylazetidin-1-yl)-7-morpholin-4-ylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide
• PubChem CID: 157466628
• Molecular Formula: C83H105BrCl2F3N23O10S3
• Molecular Weight: 1888.91 g/mol
• Exact Mass: 1885.61
• IUPAC Name: N-[2-[(2S)-2-[5-(azetidin-1-yl)-7-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide;N-[2-[(2S)-2-[5-(azetidin-1-yl)-7-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide;N-[4-bromo-2-[(2S)-2-[5-(3-methylazetidin-1-yl)-7-morpholin-4-ylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide
• SMILES: CC1CN(c2cc(N3CCOCC3)n3nc([C@@H]4CCCCN4C(=O)c4cc(Br)ccc4NS(C)(=O)=O)cc3n2)C1.CN(C)[C@H]1CCN(c2cc(N3CCC3)nc3cc([C@@H]4CCCCN4C(=O)c4cc(Cl)ccc4NS(C)(=O)=O)nn23)C1.CS(=O)(=O)Nc1ccc(Cl)cc1C(=O)N1CCCC[C@H]1c1cc2nc(N3CCC3)cc(N3CCN(CC(F)(F)F)CC3)n2n1
• InChI: InChI=1S/C28H34ClF3N8O3S.C28H37ClN8O3S.C27H34BrN7O4S/c1-44(42,43)35-21-7-6-19(29)15-20(21)27(41)39-10-3-2-5-23(39)22-16-25-33-24(37-8-4-9-37)17-26(40(25)34-22)38-13-11-36(12-14-38)18-28(30,31)32;1-33(2)20-10-14-35(18-20)27-17-25(34-11-6-12-34)30-26-16-23(31-37(26)27)24-7-4-5-13-36(24)28(38)21-15-19(29)8-9-22(21)32-41(3,39)40;1-18-16-33(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/h6-7,15-17,23,35H,2-5,8-14,18H2,1H3;8-9,15-17,20,24,32H,4-7,10-14,18H2,1-3H3;6-7,13-15,18,23,31H,3-5,8-12,16-17H2,1-2H3/t23-;20-,24-;23-/m000/s1
• InChIKey: BUOCTJUCHWLMIQ-HISZJFNVSA-N
• XLogP: 11.01
• TPSA: 325.16 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 27
• Rotatable Bonds: 20
• Heavy Atoms: 125
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1888.91
LogP ≤ 5	11.01
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	27

Frequently Asked Questions

What is the IUPAC name of N-[2-[(2S)-2-[5-(azetidin-1-yl)-7-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide;N-[2-[(2S)-2-[5-(azetidin-1-yl)-7-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide;N-[4-bromo-2-[(2S)-2-[5-(3-methylazetidin-1-yl)-7-morpholin-4-ylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide?

The IUPAC name of N-[2-[(2S)-2-[5-(azetidin-1-yl)-7-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide;N-[2-[(2S)-2-[5-(azetidin-1-yl)-7-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide;N-[4-bromo-2-[(2S)-2-[5-(3-methylazetidin-1-yl)-7-morpholin-4-ylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide (CID 157466628) is N-[2-[(2S)-2-[5-(azetidin-1-yl)-7-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide;N-[2-[(2S)-2-[5-(azetidin-1-yl)-7-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide;N-[4-bromo-2-[(2S)-2-[5-(3-methylazetidin-1-yl)-7-morpholin-4-ylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide.

What is the SMILES notation for N-[2-[(2S)-2-[5-(azetidin-1-yl)-7-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide;N-[2-[(2S)-2-[5-(azetidin-1-yl)-7-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide;N-[4-bromo-2-[(2S)-2-[5-(3-methylazetidin-1-yl)-7-morpholin-4-ylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide?

The canonical SMILES for N-[2-[(2S)-2-[5-(azetidin-1-yl)-7-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide;N-[2-[(2S)-2-[5-(azetidin-1-yl)-7-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide;N-[4-bromo-2-[(2S)-2-[5-(3-methylazetidin-1-yl)-7-morpholin-4-ylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide is CC1CN(c2cc(N3CCOCC3)n3nc([C@@H]4CCCCN4C(=O)c4cc(Br)ccc4NS(C)(=O)=O)cc3n2)C1.CN(C)[C@H]1CCN(c2cc(N3CCC3)nc3cc([C@@H]4CCCCN4C(=O)c4cc(Cl)ccc4NS(C)(=O)=O)nn23)C1.CS(=O)(=O)Nc1ccc(Cl)cc1C(=O)N1CCCC[C@H]1c1cc2nc(N3CCC3)cc(N3CCN(CC(F)(F)F)CC3)n2n1.

What is the InChIKey of N-[2-[(2S)-2-[5-(azetidin-1-yl)-7-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide;N-[2-[(2S)-2-[5-(azetidin-1-yl)-7-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide;N-[4-bromo-2-[(2S)-2-[5-(3-methylazetidin-1-yl)-7-morpholin-4-ylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide?

The InChIKey is BUOCTJUCHWLMIQ-HISZJFNVSA-N. The full InChI is InChI=1S/C28H34ClF3N8O3S.C28H37ClN8O3S.C27H34BrN7O4S/c1-44(42,43)35-21-7-6-19(29)15-20(21)27(41)39-10-3-2-5-23(39)22-16-25-33-24(37-8-4-9-37)17-26(40(25)34-22)38-13-11-36(12-14-38)18-28(30,31)32;1-33(2)20-10-14-35(18-20)27-17-25(34-11-6-12-34)30-26-16-23(31-37(26)27)24-7-4-5-13-36(24)28(38)21-15-19(29)8-9-22(21)32-41(3,39)40;1-18-16-33(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/h6-7,15-17,23,35H,2-5,8-14,18H2,1H3;8-9,15-17,20,24,32H,4-7,10-14,18H2,1-3H3;6-7,13-15,18,23,31H,3-5,8-12,16-17H2,1-2H3/t23-;20-,24-;23-/m000/s1.

What are the key properties of N-[2-[(2S)-2-[5-(azetidin-1-yl)-7-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide;N-[2-[(2S)-2-[5-(azetidin-1-yl)-7-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide;N-[4-bromo-2-[(2S)-2-[5-(3-methylazetidin-1-yl)-7-morpholin-4-ylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide?

N-[2-[(2S)-2-[5-(azetidin-1-yl)-7-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide;N-[2-[(2S)-2-[5-(azetidin-1-yl)-7-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide;N-[4-bromo-2-[(2S)-2-[5-(3-methylazetidin-1-yl)-7-morpholin-4-ylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide has a molecular weight of 1888.91 g/mol, XLogP of 11.01, 20 rotatable bonds, 3 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[(2S)-2-[5-(azetidin-1-yl)-7-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide;N-[2-[(2S)-2-[5-(azetidin-1-yl)-7-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide;N-[4-bromo-2-[(2S)-2-[5-(3-methylazetidin-1-yl)-7-morpholin-4-ylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide is sourced from PubChem (CID 157466628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).