N-[[3-[4-amino-7-[3-(azetidin-1-ylmethyl)cyclobutyl]pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]-2-methoxyethanesulfonamide;7-[3-(azetidin-1-ylmethyl)cyclobutyl]-5-[3-chloro-5-(2-methylsulfonylethyl)phenyl]pyrrolo[2,3-d]pyrimidin-4-amine;7-[3-(azetidin-1-ylmethyl)cyclobutyl]-5-[3-fluoro-5-(2-methylsulfonylethyl)phenyl]pyrrolo[2,3-d]pyrimidin-4-amine;7-[3-(azetidin-1-ylmethyl)cyclobutyl]-5-[3-[2-(methylsulfonimidoyl)ethyl]phenyl]pyrrolo[2,3-d]pyrimidin-4-amine

C93H118ClFN22O8S4 — CID 160807003

About N-[[3-[4-amino-7-[3-(azetidin-1-ylmethyl)cyclobutyl]pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]-2-methoxyethanesulfonamide;7-[3-(azetidin-1-ylmethyl)cyclobutyl]-5-[3-chloro-5-(2-methylsulfonylethyl)phenyl]pyrrolo[2,3-d]pyrimidin-4-amine;7-[3-(azetidin-1-ylmethyl)cyclobutyl]-5-[3-fluoro-5-(2-methylsulfonylethyl)phenyl]pyrrolo[2,3-d]pyrimidin-4-amine;7-[3-(azetidin-1-ylmethyl)cyclobutyl]-5-[3-[2-(methylsulfonimidoyl)ethyl]phenyl]pyrrolo[2,3-d]pyrimidin-4-amine

N-[[3-[4-amino-7-[3-(azetidin-1-ylmethyl)cyclobutyl]pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]-2-methoxyethanesulfonamide;7-[3-(azetidin-1-ylmethyl)cyclobutyl]-5-[3-chloro-5-(2-methylsulfonylethyl)phenyl]pyrrolo[2,3-d]pyrimidin-4-amine;7-[3-(azetidin-1-ylmethyl)cyclobutyl]-5-[3-fluoro-5-(2-methylsulfonylethyl)phenyl]pyrrolo[2,3-d]pyrimidin-4-amine;7-[3-(azetidin-1-ylmethyl)cyclobutyl]-5-[3-[2-(methylsulfonimidoyl)ethyl]phenyl]pyrrolo[2,3-d]pyrimidin-4-amine (PubChem CID 160807003) has the molecular formula C93H118ClFN22O8S4 and a molecular weight of 1854.83 g/mol. Its IUPAC name is N-[[3-[4-amino-7-[3-(azetidin-1-ylmethyl)cyclobutyl]pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]-2-methoxyethanesulfonamide;7-[3-(azetidin-1-ylmethyl)cyclobutyl]-5-[3-chloro-5-(2-methylsulfonylethyl)phenyl]pyrrolo[2,3-d]pyrimidin-4-amine;7-[3-(azetidin-1-ylmethyl)cyclobutyl]-5-[3-fluoro-5-(2-methylsulfonylethyl)phenyl]pyrrolo[2,3-d]pyrimidin-4-amine;7-[3-(azetidin-1-ylmethyl)cyclobutyl]-5-[3-[2-(methylsulfonimidoyl)ethyl]phenyl]pyrrolo[2,3-d]pyrimidin-4-amine.

Molecular Properties

• Compound Name: N-[[3-[4-amino-7-[3-(azetidin-1-ylmethyl)cyclobutyl]pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]-2-methoxyethanesulfonamide;7-[3-(azetidin-1-ylmethyl)cyclobutyl]-5-[3-chloro-5-(2-methylsulfonylethyl)phenyl]pyrrolo[2,3-d]pyrimidin-4-amine;7-[3-(azetidin-1-ylmethyl)cyclobutyl]-5-[3-fluoro-5-(2-methylsulfonylethyl)phenyl]pyrrolo[2,3-d]pyrimidin-4-amine;7-[3-(azetidin-1-ylmethyl)cyclobutyl]-5-[3-[2-(methylsulfonimidoyl)ethyl]phenyl]pyrrolo[2,3-d]pyrimidin-4-amine
• PubChem CID: 160807003
• Molecular Formula: C93H118ClFN22O8S4
• Molecular Weight: 1854.83 g/mol
• Exact Mass: 1852.81
• IUPAC Name: N-[[3-[4-amino-7-[3-(azetidin-1-ylmethyl)cyclobutyl]pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]-2-methoxyethanesulfonamide;7-[3-(azetidin-1-ylmethyl)cyclobutyl]-5-[3-chloro-5-(2-methylsulfonylethyl)phenyl]pyrrolo[2,3-d]pyrimidin-4-amine;7-[3-(azetidin-1-ylmethyl)cyclobutyl]-5-[3-fluoro-5-(2-methylsulfonylethyl)phenyl]pyrrolo[2,3-d]pyrimidin-4-amine;7-[3-(azetidin-1-ylmethyl)cyclobutyl]-5-[3-[2-(methylsulfonimidoyl)ethyl]phenyl]pyrrolo[2,3-d]pyrimidin-4-amine
• SMILES: COCCS(=O)(=O)NCc1cccc(-c2cn(C3CC(CN4CCC4)C3)c3ncnc(N)c23)c1.CS(=O)(=O)CCc1cc(Cl)cc(-c2cn(C3CC(CN4CCC4)C3)c3ncnc(N)c23)c1.CS(=O)(=O)CCc1cc(F)cc(-c2cn(C3CC(CN4CCC4)C3)c3ncnc(N)c23)c1.[H]N=S(C)(=O)CCc1cccc(-c2cn(C3CC(CN4CCC4)C3)c3ncnc(N)c23)c1
• InChI: InChI=1S/C24H32N6O3S.C23H28ClN5O2S.C23H28FN5O2S.C23H30N6OS/c1-33-8-9-34(31,32)28-13-17-4-2-5-19(10-17)21-15-30(24-22(21)23(25)26-16-27-24)20-11-18(12-20)14-29-6-3-7-29;2*1-32(30,31)6-3-15-7-17(11-18(24)8-15)20-13-29(23-21(20)22(25)26-14-27-23)19-9-16(10-19)12-28-4-2-5-28;1-31(25,30)9-6-16-4-2-5-18(10-16)20-14-29(23-21(20)22(24)26-15-27-23)19-11-17(12-19)13-28-7-3-8-28/h2,4-5,10,15-16,18,20,28H,3,6-9,11-14H2,1H3,(H2,25,26,27);2*7-8,11,13-14,16,19H,2-6,9-10,12H2,1H3,(H2,25,26,27);2,4-5,10,14-15,17,19,25H,3,6-9,11-13H2,1H3,(H2,24,26,27)
• InChIKey: SDVATJTZKNTKPJ-UHFFFAOYSA-N
• XLogP: 12.60
• TPSA: 404.48 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 29
• Rotatable Bonds: 31
• Heavy Atoms: 129
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1854.83
LogP ≤ 5	12.60
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	29

Frequently Asked Questions

What is the IUPAC name of N-[[3-[4-amino-7-[3-(azetidin-1-ylmethyl)cyclobutyl]pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]-2-methoxyethanesulfonamide;7-[3-(azetidin-1-ylmethyl)cyclobutyl]-5-[3-chloro-5-(2-methylsulfonylethyl)phenyl]pyrrolo[2,3-d]pyrimidin-4-amine;7-[3-(azetidin-1-ylmethyl)cyclobutyl]-5-[3-fluoro-5-(2-methylsulfonylethyl)phenyl]pyrrolo[2,3-d]pyrimidin-4-amine;7-[3-(azetidin-1-ylmethyl)cyclobutyl]-5-[3-[2-(methylsulfonimidoyl)ethyl]phenyl]pyrrolo[2,3-d]pyrimidin-4-amine?

The IUPAC name of N-[[3-[4-amino-7-[3-(azetidin-1-ylmethyl)cyclobutyl]pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]-2-methoxyethanesulfonamide;7-[3-(azetidin-1-ylmethyl)cyclobutyl]-5-[3-chloro-5-(2-methylsulfonylethyl)phenyl]pyrrolo[2,3-d]pyrimidin-4-amine;7-[3-(azetidin-1-ylmethyl)cyclobutyl]-5-[3-fluoro-5-(2-methylsulfonylethyl)phenyl]pyrrolo[2,3-d]pyrimidin-4-amine;7-[3-(azetidin-1-ylmethyl)cyclobutyl]-5-[3-[2-(methylsulfonimidoyl)ethyl]phenyl]pyrrolo[2,3-d]pyrimidin-4-amine (CID 160807003) is N-[[3-[4-amino-7-[3-(azetidin-1-ylmethyl)cyclobutyl]pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]-2-methoxyethanesulfonamide;7-[3-(azetidin-1-ylmethyl)cyclobutyl]-5-[3-chloro-5-(2-methylsulfonylethyl)phenyl]pyrrolo[2,3-d]pyrimidin-4-amine;7-[3-(azetidin-1-ylmethyl)cyclobutyl]-5-[3-fluoro-5-(2-methylsulfonylethyl)phenyl]pyrrolo[2,3-d]pyrimidin-4-amine;7-[3-(azetidin-1-ylmethyl)cyclobutyl]-5-[3-[2-(methylsulfonimidoyl)ethyl]phenyl]pyrrolo[2,3-d]pyrimidin-4-amine.

What is the SMILES notation for N-[[3-[4-amino-7-[3-(azetidin-1-ylmethyl)cyclobutyl]pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]-2-methoxyethanesulfonamide;7-[3-(azetidin-1-ylmethyl)cyclobutyl]-5-[3-chloro-5-(2-methylsulfonylethyl)phenyl]pyrrolo[2,3-d]pyrimidin-4-amine;7-[3-(azetidin-1-ylmethyl)cyclobutyl]-5-[3-fluoro-5-(2-methylsulfonylethyl)phenyl]pyrrolo[2,3-d]pyrimidin-4-amine;7-[3-(azetidin-1-ylmethyl)cyclobutyl]-5-[3-[2-(methylsulfonimidoyl)ethyl]phenyl]pyrrolo[2,3-d]pyrimidin-4-amine?

The canonical SMILES for N-[[3-[4-amino-7-[3-(azetidin-1-ylmethyl)cyclobutyl]pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]-2-methoxyethanesulfonamide;7-[3-(azetidin-1-ylmethyl)cyclobutyl]-5-[3-chloro-5-(2-methylsulfonylethyl)phenyl]pyrrolo[2,3-d]pyrimidin-4-amine;7-[3-(azetidin-1-ylmethyl)cyclobutyl]-5-[3-fluoro-5-(2-methylsulfonylethyl)phenyl]pyrrolo[2,3-d]pyrimidin-4-amine;7-[3-(azetidin-1-ylmethyl)cyclobutyl]-5-[3-[2-(methylsulfonimidoyl)ethyl]phenyl]pyrrolo[2,3-d]pyrimidin-4-amine is COCCS(=O)(=O)NCc1cccc(-c2cn(C3CC(CN4CCC4)C3)c3ncnc(N)c23)c1.CS(=O)(=O)CCc1cc(Cl)cc(-c2cn(C3CC(CN4CCC4)C3)c3ncnc(N)c23)c1.CS(=O)(=O)CCc1cc(F)cc(-c2cn(C3CC(CN4CCC4)C3)c3ncnc(N)c23)c1.[H]N=S(C)(=O)CCc1cccc(-c2cn(C3CC(CN4CCC4)C3)c3ncnc(N)c23)c1.

What is the InChIKey of N-[[3-[4-amino-7-[3-(azetidin-1-ylmethyl)cyclobutyl]pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]-2-methoxyethanesulfonamide;7-[3-(azetidin-1-ylmethyl)cyclobutyl]-5-[3-chloro-5-(2-methylsulfonylethyl)phenyl]pyrrolo[2,3-d]pyrimidin-4-amine;7-[3-(azetidin-1-ylmethyl)cyclobutyl]-5-[3-fluoro-5-(2-methylsulfonylethyl)phenyl]pyrrolo[2,3-d]pyrimidin-4-amine;7-[3-(azetidin-1-ylmethyl)cyclobutyl]-5-[3-[2-(methylsulfonimidoyl)ethyl]phenyl]pyrrolo[2,3-d]pyrimidin-4-amine?

The InChIKey is SDVATJTZKNTKPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N6O3S.C23H28ClN5O2S.C23H28FN5O2S.C23H30N6OS/c1-33-8-9-34(31,32)28-13-17-4-2-5-19(10-17)21-15-30(24-22(21)23(25)26-16-27-24)20-11-18(12-20)14-29-6-3-7-29;2*1-32(30,31)6-3-15-7-17(11-18(24)8-15)20-13-29(23-21(20)22(25)26-14-27-23)19-9-16(10-19)12-28-4-2-5-28;1-31(25,30)9-6-16-4-2-5-18(10-16)20-14-29(23-21(20)22(24)26-15-27-23)19-11-17(12-19)13-28-7-3-8-28/h2,4-5,10,15-16,18,20,28H,3,6-9,11-14H2,1H3,(H2,25,26,27);2*7-8,11,13-14,16,19H,2-6,9-10,12H2,1H3,(H2,25,26,27);2,4-5,10,14-15,17,19,25H,3,6-9,11-13H2,1H3,(H2,24,26,27).

What are the key properties of N-[[3-[4-amino-7-[3-(azetidin-1-ylmethyl)cyclobutyl]pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]-2-methoxyethanesulfonamide;7-[3-(azetidin-1-ylmethyl)cyclobutyl]-5-[3-chloro-5-(2-methylsulfonylethyl)phenyl]pyrrolo[2,3-d]pyrimidin-4-amine;7-[3-(azetidin-1-ylmethyl)cyclobutyl]-5-[3-fluoro-5-(2-methylsulfonylethyl)phenyl]pyrrolo[2,3-d]pyrimidin-4-amine;7-[3-(azetidin-1-ylmethyl)cyclobutyl]-5-[3-[2-(methylsulfonimidoyl)ethyl]phenyl]pyrrolo[2,3-d]pyrimidin-4-amine?

N-[[3-[4-amino-7-[3-(azetidin-1-ylmethyl)cyclobutyl]pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]-2-methoxyethanesulfonamide;7-[3-(azetidin-1-ylmethyl)cyclobutyl]-5-[3-chloro-5-(2-methylsulfonylethyl)phenyl]pyrrolo[2,3-d]pyrimidin-4-amine;7-[3-(azetidin-1-ylmethyl)cyclobutyl]-5-[3-fluoro-5-(2-methylsulfonylethyl)phenyl]pyrrolo[2,3-d]pyrimidin-4-amine;7-[3-(azetidin-1-ylmethyl)cyclobutyl]-5-[3-[2-(methylsulfonimidoyl)ethyl]phenyl]pyrrolo[2,3-d]pyrimidin-4-amine has a molecular weight of 1854.83 g/mol, XLogP of 12.60, 31 rotatable bonds, 6 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[3-[4-amino-7-[3-(azetidin-1-ylmethyl)cyclobutyl]pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]methyl]-2-methoxyethanesulfonamide;7-[3-(azetidin-1-ylmethyl)cyclobutyl]-5-[3-chloro-5-(2-methylsulfonylethyl)phenyl]pyrrolo[2,3-d]pyrimidin-4-amine;7-[3-(azetidin-1-ylmethyl)cyclobutyl]-5-[3-fluoro-5-(2-methylsulfonylethyl)phenyl]pyrrolo[2,3-d]pyrimidin-4-amine;7-[3-(azetidin-1-ylmethyl)cyclobutyl]-5-[3-[2-(methylsulfonimidoyl)ethyl]phenyl]pyrrolo[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 160807003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).