lithium;acetic acid;benzyl 2-[3-(methylamino)cyclobutyl]acetate;benzyl 2-[3-[methyl-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclobutyl]acetate;4-chloro-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidine;methane;N-methyl-7-(4-methylphenyl)sulfonyl-N-[3-(propylsulfonylmethyl)cyclobutyl]pyrrolo[2,3-d]pyrimidin-4-amine;1-N-methyl-1-N-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]cyclobutane-1,3-diamine;N-methyl-N-[3-(propylsulfonylmethyl)cyclobutyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine;propane-1-sulfonyl chloride;hydroxide;hydrate;hydrochloride

C118H159Cl3LiN21O22S7 — CID 163800372

About lithium;acetic acid;benzyl 2-[3-(methylamino)cyclobutyl]acetate;benzyl 2-[3-[methyl-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclobutyl]acetate;4-chloro-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidine;methane;N-methyl-7-(4-methylphenyl)sulfonyl-N-[3-(propylsulfonylmethyl)cyclobutyl]pyrrolo[2,3-d]pyrimidin-4-amine;1-N-methyl-1-N-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]cyclobutane-1,3-diamine;N-methyl-N-[3-(propylsulfonylmethyl)cyclobutyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine;propane-1-sulfonyl chloride;hydroxide;hydrate;hydrochloride

lithium;acetic acid;benzyl 2-[3-(methylamino)cyclobutyl]acetate;benzyl 2-[3-[methyl-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclobutyl]acetate;4-chloro-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidine;methane;N-methyl-7-(4-methylphenyl)sulfonyl-N-[3-(propylsulfonylmethyl)cyclobutyl]pyrrolo[2,3-d]pyrimidin-4-amine;1-N-methyl-1-N-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]cyclobutane-1,3-diamine;N-methyl-N-[3-(propylsulfonylmethyl)cyclobutyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine;propane-1-sulfonyl chloride;hydroxide;hydrate;hydrochloride (PubChem CID 163800372) has the molecular formula C118H159Cl3LiN21O22S7 and a molecular weight of 2561.46 g/mol. Its IUPAC name is lithium;acetic acid;benzyl 2-[3-(methylamino)cyclobutyl]acetate;benzyl 2-[3-[methyl-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclobutyl]acetate;4-chloro-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidine;methane;N-methyl-7-(4-methylphenyl)sulfonyl-N-[3-(propylsulfonylmethyl)cyclobutyl]pyrrolo[2,3-d]pyrimidin-4-amine;1-N-methyl-1-N-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]cyclobutane-1,3-diamine;N-methyl-N-[3-(propylsulfonylmethyl)cyclobutyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine;propane-1-sulfonyl chloride;hydroxide;hydrate;hydrochloride.

Molecular Properties

• Compound Name: lithium;acetic acid;benzyl 2-[3-(methylamino)cyclobutyl]acetate;benzyl 2-[3-[methyl-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclobutyl]acetate;4-chloro-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidine;methane;N-methyl-7-(4-methylphenyl)sulfonyl-N-[3-(propylsulfonylmethyl)cyclobutyl]pyrrolo[2,3-d]pyrimidin-4-amine;1-N-methyl-1-N-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]cyclobutane-1,3-diamine;N-methyl-N-[3-(propylsulfonylmethyl)cyclobutyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine;propane-1-sulfonyl chloride;hydroxide;hydrate;hydrochloride
• PubChem CID: 163800372
• Molecular Formula: C118H159Cl3LiN21O22S7
• Molecular Weight: 2561.46 g/mol
• Exact Mass: 2557.92
• IUPAC Name: lithium;acetic acid;benzyl 2-[3-(methylamino)cyclobutyl]acetate;benzyl 2-[3-[methyl-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclobutyl]acetate;4-chloro-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidine;methane;N-methyl-7-(4-methylphenyl)sulfonyl-N-[3-(propylsulfonylmethyl)cyclobutyl]pyrrolo[2,3-d]pyrimidin-4-amine;1-N-methyl-1-N-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]cyclobutane-1,3-diamine;N-methyl-N-[3-(propylsulfonylmethyl)cyclobutyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine;propane-1-sulfonyl chloride;hydroxide;hydrate;hydrochloride
• SMILES: C.C.C.C.CC(=O)O.CCCS(=O)(=O)CC1CC(N(C)c2ncnc3[nH]ccc23)C1.CCCS(=O)(=O)CC1CC(N(C)c2ncnc3c2ccn3S(=O)(=O)c2ccc(C)cc2)C1.CCCS(=O)(=O)Cl.CNC1CC(CC(=O)OCc2ccccc2)C1.Cc1ccc(S(=O)(=O)n2ccc3c(Cl)ncnc32)cc1.Cc1ccc(S(=O)(=O)n2ccc3c(N(C)C4CC(CC(=O)OCc5ccccc5)C4)ncnc32)cc1.Cc1ccc(S(=O)(=O)n2ccc3c(N(C)C4CC(N)C4)ncnc32)cc1.Cl.O.[Li+].[OH-]
• InChI: InChI=1S/C27H28N4O4S.C22H28N4O4S2.C18H21N5O2S.C15H22N4O2S.C14H19NO2.C13H10ClN3O2S.C3H7ClO2S.C2H4O2.4CH4.ClH.Li.2H2O/c1-19-8-10-23(11-9-19)36(33,34)31-13-12-24-26(28-18-29-27(24)31)30(2)22-14-21(15-22)16-25(32)35-17-20-6-4-3-5-7-20;1-4-11-31(27,28)14-17-12-18(13-17)25(3)21-20-9-10-26(22(20)24-15-23-21)32(29,30)19-7-5-16(2)6-8-19;1-12-3-5-15(6-4-12)26(24,25)23-8-7-16-17(20-11-21-18(16)23)22(2)14-9-13(19)10-14;1-3-6-22(20,21)9-11-7-12(8-11)19(2)15-13-4-5-16-14(13)17-10-18-15;1-15-13-7-12(8-13)9-14(16)17-10-11-5-3-2-4-6-11;1-9-2-4-10(5-3-9)20(18,19)17-7-6-11-12(14)15-8-16-13(11)17;1-2-3-7(4,5)6;1-2(3)4;;;;;;;;/h3-13,18,21-22H,14-17H2,1-2H3;5-10,15,17-18H,4,11-14H2,1-3H3;3-8,11,13-14H,9-10,19H2,1-2H3;4-5,10-12H,3,6-9H2,1-2H3,(H,16,17,18);2-6,12-13,15H,7-10H2,1H3;2-8H,1H3;2-3H2,1H3;1H3,(H,3,4);4*1H4;1H;;2*1H2/q;;;;;;;;;;;;;+1;;/p-1
• InChIKey: PUANYOYUJRIVCQ-UHFFFAOYSA-M
• XLogP: 16.01
• TPSA: 605.80 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 40
• Rotatable Bonds: 35
• Heavy Atoms: 172
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2561.46
LogP ≤ 5	16.01
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	40

Frequently Asked Questions

What is the IUPAC name of lithium;acetic acid;benzyl 2-[3-(methylamino)cyclobutyl]acetate;benzyl 2-[3-[methyl-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclobutyl]acetate;4-chloro-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidine;methane;N-methyl-7-(4-methylphenyl)sulfonyl-N-[3-(propylsulfonylmethyl)cyclobutyl]pyrrolo[2,3-d]pyrimidin-4-amine;1-N-methyl-1-N-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]cyclobutane-1,3-diamine;N-methyl-N-[3-(propylsulfonylmethyl)cyclobutyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine;propane-1-sulfonyl chloride;hydroxide;hydrate;hydrochloride?

The IUPAC name of lithium;acetic acid;benzyl 2-[3-(methylamino)cyclobutyl]acetate;benzyl 2-[3-[methyl-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclobutyl]acetate;4-chloro-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidine;methane;N-methyl-7-(4-methylphenyl)sulfonyl-N-[3-(propylsulfonylmethyl)cyclobutyl]pyrrolo[2,3-d]pyrimidin-4-amine;1-N-methyl-1-N-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]cyclobutane-1,3-diamine;N-methyl-N-[3-(propylsulfonylmethyl)cyclobutyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine;propane-1-sulfonyl chloride;hydroxide;hydrate;hydrochloride (CID 163800372) is lithium;acetic acid;benzyl 2-[3-(methylamino)cyclobutyl]acetate;benzyl 2-[3-[methyl-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclobutyl]acetate;4-chloro-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidine;methane;N-methyl-7-(4-methylphenyl)sulfonyl-N-[3-(propylsulfonylmethyl)cyclobutyl]pyrrolo[2,3-d]pyrimidin-4-amine;1-N-methyl-1-N-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]cyclobutane-1,3-diamine;N-methyl-N-[3-(propylsulfonylmethyl)cyclobutyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine;propane-1-sulfonyl chloride;hydroxide;hydrate;hydrochloride.

What is the SMILES notation for lithium;acetic acid;benzyl 2-[3-(methylamino)cyclobutyl]acetate;benzyl 2-[3-[methyl-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclobutyl]acetate;4-chloro-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidine;methane;N-methyl-7-(4-methylphenyl)sulfonyl-N-[3-(propylsulfonylmethyl)cyclobutyl]pyrrolo[2,3-d]pyrimidin-4-amine;1-N-methyl-1-N-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]cyclobutane-1,3-diamine;N-methyl-N-[3-(propylsulfonylmethyl)cyclobutyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine;propane-1-sulfonyl chloride;hydroxide;hydrate;hydrochloride?

The canonical SMILES for lithium;acetic acid;benzyl 2-[3-(methylamino)cyclobutyl]acetate;benzyl 2-[3-[methyl-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclobutyl]acetate;4-chloro-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidine;methane;N-methyl-7-(4-methylphenyl)sulfonyl-N-[3-(propylsulfonylmethyl)cyclobutyl]pyrrolo[2,3-d]pyrimidin-4-amine;1-N-methyl-1-N-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]cyclobutane-1,3-diamine;N-methyl-N-[3-(propylsulfonylmethyl)cyclobutyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine;propane-1-sulfonyl chloride;hydroxide;hydrate;hydrochloride is C.C.C.C.CC(=O)O.CCCS(=O)(=O)CC1CC(N(C)c2ncnc3[nH]ccc23)C1.CCCS(=O)(=O)CC1CC(N(C)c2ncnc3c2ccn3S(=O)(=O)c2ccc(C)cc2)C1.CCCS(=O)(=O)Cl.CNC1CC(CC(=O)OCc2ccccc2)C1.Cc1ccc(S(=O)(=O)n2ccc3c(Cl)ncnc32)cc1.Cc1ccc(S(=O)(=O)n2ccc3c(N(C)C4CC(CC(=O)OCc5ccccc5)C4)ncnc32)cc1.Cc1ccc(S(=O)(=O)n2ccc3c(N(C)C4CC(N)C4)ncnc32)cc1.Cl.O.[Li+].[OH-].

What is the InChIKey of lithium;acetic acid;benzyl 2-[3-(methylamino)cyclobutyl]acetate;benzyl 2-[3-[methyl-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclobutyl]acetate;4-chloro-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidine;methane;N-methyl-7-(4-methylphenyl)sulfonyl-N-[3-(propylsulfonylmethyl)cyclobutyl]pyrrolo[2,3-d]pyrimidin-4-amine;1-N-methyl-1-N-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]cyclobutane-1,3-diamine;N-methyl-N-[3-(propylsulfonylmethyl)cyclobutyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine;propane-1-sulfonyl chloride;hydroxide;hydrate;hydrochloride?

The InChIKey is PUANYOYUJRIVCQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C27H28N4O4S.C22H28N4O4S2.C18H21N5O2S.C15H22N4O2S.C14H19NO2.C13H10ClN3O2S.C3H7ClO2S.C2H4O2.4CH4.ClH.Li.2H2O/c1-19-8-10-23(11-9-19)36(33,34)31-13-12-24-26(28-18-29-27(24)31)30(2)22-14-21(15-22)16-25(32)35-17-20-6-4-3-5-7-20;1-4-11-31(27,28)14-17-12-18(13-17)25(3)21-20-9-10-26(22(20)24-15-23-21)32(29,30)19-7-5-16(2)6-8-19;1-12-3-5-15(6-4-12)26(24,25)23-8-7-16-17(20-11-21-18(16)23)22(2)14-9-13(19)10-14;1-3-6-22(20,21)9-11-7-12(8-11)19(2)15-13-4-5-16-14(13)17-10-18-15;1-15-13-7-12(8-13)9-14(16)17-10-11-5-3-2-4-6-11;1-9-2-4-10(5-3-9)20(18,19)17-7-6-11-12(14)15-8-16-13(11)17;1-2-3-7(4,5)6;1-2(3)4;;;;;;;;/h3-13,18,21-22H,14-17H2,1-2H3;5-10,15,17-18H,4,11-14H2,1-3H3;3-8,11,13-14H,9-10,19H2,1-2H3;4-5,10-12H,3,6-9H2,1-2H3,(H,16,17,18);2-6,12-13,15H,7-10H2,1H3;2-8H,1H3;2-3H2,1H3;1H3,(H,3,4);4*1H4;1H;;2*1H2/q;;;;;;;;;;;;;+1;;/p-1.

What are the key properties of lithium;acetic acid;benzyl 2-[3-(methylamino)cyclobutyl]acetate;benzyl 2-[3-[methyl-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclobutyl]acetate;4-chloro-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidine;methane;N-methyl-7-(4-methylphenyl)sulfonyl-N-[3-(propylsulfonylmethyl)cyclobutyl]pyrrolo[2,3-d]pyrimidin-4-amine;1-N-methyl-1-N-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]cyclobutane-1,3-diamine;N-methyl-N-[3-(propylsulfonylmethyl)cyclobutyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine;propane-1-sulfonyl chloride;hydroxide;hydrate;hydrochloride?

lithium;acetic acid;benzyl 2-[3-(methylamino)cyclobutyl]acetate;benzyl 2-[3-[methyl-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclobutyl]acetate;4-chloro-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidine;methane;N-methyl-7-(4-methylphenyl)sulfonyl-N-[3-(propylsulfonylmethyl)cyclobutyl]pyrrolo[2,3-d]pyrimidin-4-amine;1-N-methyl-1-N-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]cyclobutane-1,3-diamine;N-methyl-N-[3-(propylsulfonylmethyl)cyclobutyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine;propane-1-sulfonyl chloride;hydroxide;hydrate;hydrochloride has a molecular weight of 2561.46 g/mol, XLogP of 16.01, 35 rotatable bonds, 4 hydrogen bond donors, and 40 hydrogen bond acceptors.

Where does this data come from?

All data for lithium;acetic acid;benzyl 2-[3-(methylamino)cyclobutyl]acetate;benzyl 2-[3-[methyl-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclobutyl]acetate;4-chloro-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidine;methane;N-methyl-7-(4-methylphenyl)sulfonyl-N-[3-(propylsulfonylmethyl)cyclobutyl]pyrrolo[2,3-d]pyrimidin-4-amine;1-N-methyl-1-N-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]cyclobutane-1,3-diamine;N-methyl-N-[3-(propylsulfonylmethyl)cyclobutyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine;propane-1-sulfonyl chloride;hydroxide;hydrate;hydrochloride is sourced from PubChem (CID 163800372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).