5-chloro-N-[4-[1-methyl-6-(2-morpholin-4-ylethylamino)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]thiophene-2-sulfonamide;2,3-dichloro-N-[2-methyl-4-[1-methyl-6-(2-morpholin-4-ylethylamino)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]benzenesulfonamide;2-fluoro-N-[2-methyl-4-[1-methyl-6-(2-morpholin-4-ylethylamino)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]benzenesulfonamide;N-[2-methyl-4-[1-methyl-6-(2-morpholin-4-ylethylamino)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-3-(trifluoromethyl)benzenesulfonamide

C98H107Cl3F4N28O12S5 — CID 157305112

IUPAC5-chloro-N-[4-[1-methyl-6-(2-morpholin-4-ylethylamino)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]thiophene-2-sulfonamide;2,3-dichloro-N-[2-methyl-4-[1-methyl-6-(2-morpholin-4-ylethylamino)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]benzenesulfonamide;2-fluoro-N-[2-methyl-4-[1-methyl-6-(2-morpholin-4-ylethylamino)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]benzenesulfonamide;N-[2-methyl-4-[1-methyl-6-(2-morpholin-4-ylethylamino)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-3-(trifluoromethyl)benzenesulfonamide
SMILESCc1cc(-c2nn(C)c3nc(NCCN4CCOCC4)ncc23)ccc1NS(=O)(=O)c1cccc(C(F)(F)F)c1.Cc1cc(-c2nn(C)c3nc(NCCN4CCOCC4)ncc23)ccc1NS(=O)(=O)c1cccc(Cl)c1Cl.Cc1cc(-c2nn(C)c3nc(NCCN4CCOCC4)ncc23)ccc1NS(=O)(=O)c1ccccc1F.Cn1nc(-c2ccc(NS(=O)(=O)c3ccc(Cl)s3)cc2)c2cnc(NCCN3CCOCC3)nc21
InChIInChI=1S/C26H28F3N7O3S.C25H27Cl2N7O3S.C25H28FN7O3S.C22H24ClN7O3S2/c1-17-14-18(6-7-22(17)34-40(37,38)20-5-3-4-19(15-20)26(27,28)29)23-21-16-31-25(32-24(21)35(2)33-23)30-8-9-36-10-12-39-13-11-36;1-16-14-17(6-7-20(16)32-38(35,36)21-5-3-4-19(26)22(21)27)23-18-15-29-25(30-24(18)33(2)31-23)28-8-9-34-10-12-37-13-11-34;1-17-15-18(7-8-21(17)31-37(34,35)22-6-4-3-5-20(22)26)23-19-16-28-25(29-24(19)32(2)30-23)27-9-10-33-11-13-36-14-12-33;1-29-21-17(14-25-22(26-21)24-8-9-30-10-12-33-13-11-30)20(27-29)15-2-4-16(5-3-15)28-35(31,32)19-7-6-18(23)34-19/h3-7,14-16,34H,8-13H2,1-2H3,(H,30,31,32);3-7,14-15,32H,8-13H2,1-2H3,(H,28,29,30);3-8,15-16,31H,9-14H2,1-2H3,(H,27,28,29);2-7,14,28H,8-13H2,1H3,(H,24,25,26)
InChIKeyBCJHVPICBCJDRD-UHFFFAOYSA-N
MW2211.80 g/mol
LogP14.41
Rot. Bonds32

About 5-chloro-N-[4-[1-methyl-6-(2-morpholin-4-ylethylamino)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]thiophene-2-sulfonamide;2,3-dichloro-N-[2-methyl-4-[1-methyl-6-(2-morpholin-4-ylethylamino)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]benzenesulfonamide;2-fluoro-N-[2-methyl-4-[1-methyl-6-(2-morpholin-4-ylethylamino)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]benzenesulfonamide;N-[2-methyl-4-[1-methyl-6-(2-morpholin-4-ylethylamino)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-3-(trifluoromethyl)benzenesulfonamide

5-chloro-N-[4-[1-methyl-6-(2-morpholin-4-ylethylamino)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]thiophene-2-sulfonamide;2,3-dichloro-N-[2-methyl-4-[1-methyl-6-(2-morpholin-4-ylethylamino)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]benzenesulfonamide;2-fluoro-N-[2-methyl-4-[1-methyl-6-(2-morpholin-4-ylethylamino)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]benzenesulfonamide;N-[2-methyl-4-[1-methyl-6-(2-morpholin-4-ylethylamino)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-3-(trifluoromethyl)benzenesulfonamide (PubChem CID 157305112) has the molecular formula C98H107Cl3F4N28O12S5 and a molecular weight of 2211.80 g/mol. Its IUPAC name is 5-chloro-N-[4-[1-methyl-6-(2-morpholin-4-ylethylamino)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]thiophene-2-sulfonamide;2,3-dichloro-N-[2-methyl-4-[1-methyl-6-(2-morpholin-4-ylethylamino)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]benzenesulfonamide;2-fluoro-N-[2-methyl-4-[1-methyl-6-(2-morpholin-4-ylethylamino)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]benzenesulfonamide;N-[2-methyl-4-[1-methyl-6-(2-morpholin-4-ylethylamino)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-3-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound Name5-chloro-N-[4-[1-methyl-6-(2-morpholin-4-ylethylamino)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]thiophene-2-sulfonamide;2,3-dichloro-N-[2-methyl-4-[1-methyl-6-(2-morpholin-4-ylethylamino)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]benzenesulfonamide;2-fluoro-N-[2-methyl-4-[1-methyl-6-(2-morpholin-4-ylethylamino)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]benzenesulfonamide;N-[2-methyl-4-[1-methyl-6-(2-morpholin-4-ylethylamino)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-3-(trifluoromethyl)benzenesulfonamide
PubChem CID157305112
Molecular FormulaC98H107Cl3F4N28O12S5
Molecular Weight2211.80 g/mol
Exact Mass2208.62
IUPAC Name5-chloro-N-[4-[1-methyl-6-(2-morpholin-4-ylethylamino)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]thiophene-2-sulfonamide;2,3-dichloro-N-[2-methyl-4-[1-methyl-6-(2-morpholin-4-ylethylamino)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]benzenesulfonamide;2-fluoro-N-[2-methyl-4-[1-methyl-6-(2-morpholin-4-ylethylamino)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]benzenesulfonamide;N-[2-methyl-4-[1-methyl-6-(2-morpholin-4-ylethylamino)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-3-(trifluoromethyl)benzenesulfonamide
SMILESCc1cc(-c2nn(C)c3nc(NCCN4CCOCC4)ncc23)ccc1NS(=O)(=O)c1cccc(C(F)(F)F)c1.Cc1cc(-c2nn(C)c3nc(NCCN4CCOCC4)ncc23)ccc1NS(=O)(=O)c1cccc(Cl)c1Cl.Cc1cc(-c2nn(C)c3nc(NCCN4CCOCC4)ncc23)ccc1NS(=O)(=O)c1ccccc1F.Cn1nc(-c2ccc(NS(=O)(=O)c3ccc(Cl)s3)cc2)c2cnc(NCCN3CCOCC3)nc21
InChIInChI=1S/C26H28F3N7O3S.C25H27Cl2N7O3S.C25H28FN7O3S.C22H24ClN7O3S2/c1-17-14-18(6-7-22(17)34-40(37,38)20-5-3-4-19(15-20)26(27,28)29)23-21-16-31-25(32-24(21)35(2)33-23)30-8-9-36-10-12-39-13-11-36;1-16-14-17(6-7-20(16)32-38(35,36)21-5-3-4-19(26)22(21)27)23-18-15-29-25(30-24(18)33(2)31-23)28-8-9-34-10-12-37-13-11-34;1-17-15-18(7-8-21(17)31-37(34,35)22-6-4-3-5-20(22)26)23-19-16-28-25(29-24(19)32(2)30-23)27-9-10-33-11-13-36-14-12-33;1-29-21-17(14-25-22(26-21)24-8-9-30-10-12-33-13-11-30)20(27-29)15-2-4-16(5-3-15)28-35(31,32)19-7-6-18(23)34-19/h3-7,14-16,34H,8-13H2,1-2H3,(H,30,31,32);3-7,14-15,32H,8-13H2,1-2H3,(H,28,29,30);3-8,15-16,31H,9-14H2,1-2H3,(H,27,28,29);2-7,14,28H,8-13H2,1H3,(H,24,25,26)
InChIKeyBCJHVPICBCJDRD-UHFFFAOYSA-N
XLogP14.41
TPSA457.08 Ų
H-Bond Donors8
H-Bond Acceptors37
Rotatable Bonds32
Heavy Atoms150
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002211.80
LogP ≤ 514.41
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1037

Analyze 5-chloro-N-[4-[1-methyl-6-(2-morpholin-4-ylethylamino)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]thiophene-2-sulfonamide;2,3-dichloro-N-[2-methyl-4-[1-methyl-6-(2-morpholin-4-ylethylamino)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]benzenesulfonamide;2-fluoro-N-[2-methyl-4-[1-methyl-6-(2-morpholin-4-ylethylamino)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]benzenesulfonamide;N-[2-methyl-4-[1-methyl-6-(2-morpholin-4-ylethylamino)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-3-(trifluoromethyl)benzenesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[4-[1-methyl-6-(2-morpholin-4-ylethylamino)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]thiophene-2-sulfonamide;2,3-dichloro-N-[2-methyl-4-[1-methyl-6-(2-morpholin-4-ylethylamino)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]benzenesulfonamide;2-fluoro-N-[2-methyl-4-[1-methyl-6-(2-morpholin-4-ylethylamino)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]benzenesulfonamide;N-[2-methyl-4-[1-methyl-6-(2-morpholin-4-ylethylamino)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-3-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of 5-chloro-N-[4-[1-methyl-6-(2-morpholin-4-ylethylamino)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]thiophene-2-sulfonamide;2,3-dichloro-N-[2-methyl-4-[1-methyl-6-(2-morpholin-4-ylethylamino)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]benzenesulfonamide;2-fluoro-N-[2-methyl-4-[1-methyl-6-(2-morpholin-4-ylethylamino)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]benzenesulfonamide;N-[2-methyl-4-[1-methyl-6-(2-morpholin-4-ylethylamino)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-3-(trifluoromethyl)benzenesulfonamide (CID 157305112) is 5-chloro-N-[4-[1-methyl-6-(2-morpholin-4-ylethylamino)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]thiophene-2-sulfonamide;2,3-dichloro-N-[2-methyl-4-[1-methyl-6-(2-morpholin-4-ylethylamino)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]benzenesulfonamide;2-fluoro-N-[2-methyl-4-[1-methyl-6-(2-morpholin-4-ylethylamino)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]benzenesulfonamide;N-[2-methyl-4-[1-methyl-6-(2-morpholin-4-ylethylamino)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-3-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for 5-chloro-N-[4-[1-methyl-6-(2-morpholin-4-ylethylamino)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]thiophene-2-sulfonamide;2,3-dichloro-N-[2-methyl-4-[1-methyl-6-(2-morpholin-4-ylethylamino)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]benzenesulfonamide;2-fluoro-N-[2-methyl-4-[1-methyl-6-(2-morpholin-4-ylethylamino)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]benzenesulfonamide;N-[2-methyl-4-[1-methyl-6-(2-morpholin-4-ylethylamino)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-3-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for 5-chloro-N-[4-[1-methyl-6-(2-morpholin-4-ylethylamino)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]thiophene-2-sulfonamide;2,3-dichloro-N-[2-methyl-4-[1-methyl-6-(2-morpholin-4-ylethylamino)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]benzenesulfonamide;2-fluoro-N-[2-methyl-4-[1-methyl-6-(2-morpholin-4-ylethylamino)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]benzenesulfonamide;N-[2-methyl-4-[1-methyl-6-(2-morpholin-4-ylethylamino)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-3-(trifluoromethyl)benzenesulfonamide is Cc1cc(-c2nn(C)c3nc(NCCN4CCOCC4)ncc23)ccc1NS(=O)(=O)c1cccc(C(F)(F)F)c1.Cc1cc(-c2nn(C)c3nc(NCCN4CCOCC4)ncc23)ccc1NS(=O)(=O)c1cccc(Cl)c1Cl.Cc1cc(-c2nn(C)c3nc(NCCN4CCOCC4)ncc23)ccc1NS(=O)(=O)c1ccccc1F.Cn1nc(-c2ccc(NS(=O)(=O)c3ccc(Cl)s3)cc2)c2cnc(NCCN3CCOCC3)nc21.
What is the InChIKey of 5-chloro-N-[4-[1-methyl-6-(2-morpholin-4-ylethylamino)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]thiophene-2-sulfonamide;2,3-dichloro-N-[2-methyl-4-[1-methyl-6-(2-morpholin-4-ylethylamino)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]benzenesulfonamide;2-fluoro-N-[2-methyl-4-[1-methyl-6-(2-morpholin-4-ylethylamino)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]benzenesulfonamide;N-[2-methyl-4-[1-methyl-6-(2-morpholin-4-ylethylamino)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-3-(trifluoromethyl)benzenesulfonamide?
The InChIKey is BCJHVPICBCJDRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28F3N7O3S.C25H27Cl2N7O3S.C25H28FN7O3S.C22H24ClN7O3S2/c1-17-14-18(6-7-22(17)34-40(37,38)20-5-3-4-19(15-20)26(27,28)29)23-21-16-31-25(32-24(21)35(2)33-23)30-8-9-36-10-12-39-13-11-36;1-16-14-17(6-7-20(16)32-38(35,36)21-5-3-4-19(26)22(21)27)23-18-15-29-25(30-24(18)33(2)31-23)28-8-9-34-10-12-37-13-11-34;1-17-15-18(7-8-21(17)31-37(34,35)22-6-4-3-5-20(22)26)23-19-16-28-25(29-24(19)32(2)30-23)27-9-10-33-11-13-36-14-12-33;1-29-21-17(14-25-22(26-21)24-8-9-30-10-12-33-13-11-30)20(27-29)15-2-4-16(5-3-15)28-35(31,32)19-7-6-18(23)34-19/h3-7,14-16,34H,8-13H2,1-2H3,(H,30,31,32);3-7,14-15,32H,8-13H2,1-2H3,(H,28,29,30);3-8,15-16,31H,9-14H2,1-2H3,(H,27,28,29);2-7,14,28H,8-13H2,1H3,(H,24,25,26).
What are the key properties of 5-chloro-N-[4-[1-methyl-6-(2-morpholin-4-ylethylamino)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]thiophene-2-sulfonamide;2,3-dichloro-N-[2-methyl-4-[1-methyl-6-(2-morpholin-4-ylethylamino)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]benzenesulfonamide;2-fluoro-N-[2-methyl-4-[1-methyl-6-(2-morpholin-4-ylethylamino)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]benzenesulfonamide;N-[2-methyl-4-[1-methyl-6-(2-morpholin-4-ylethylamino)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-3-(trifluoromethyl)benzenesulfonamide?
5-chloro-N-[4-[1-methyl-6-(2-morpholin-4-ylethylamino)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]thiophene-2-sulfonamide;2,3-dichloro-N-[2-methyl-4-[1-methyl-6-(2-morpholin-4-ylethylamino)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]benzenesulfonamide;2-fluoro-N-[2-methyl-4-[1-methyl-6-(2-morpholin-4-ylethylamino)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]benzenesulfonamide;N-[2-methyl-4-[1-methyl-6-(2-morpholin-4-ylethylamino)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-3-(trifluoromethyl)benzenesulfonamide has a molecular weight of 2211.80 g/mol, XLogP of 14.41, 32 rotatable bonds, 8 hydrogen bond donors, and 37 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[4-[1-methyl-6-(2-morpholin-4-ylethylamino)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]thiophene-2-sulfonamide;2,3-dichloro-N-[2-methyl-4-[1-methyl-6-(2-morpholin-4-ylethylamino)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]benzenesulfonamide;2-fluoro-N-[2-methyl-4-[1-methyl-6-(2-morpholin-4-ylethylamino)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]benzenesulfonamide;N-[2-methyl-4-[1-methyl-6-(2-morpholin-4-ylethylamino)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-3-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 157305112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).