5-(aminomethyl)-1,6-diethyl-N-(oxan-4-yl)pyrazolo[3,4-b]pyridin-4-amine;N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-3-[[3-[3-[(1-methylpiperidin-4-yl)methyl]phenyl]phenyl]methylsulfamoyl]benzamide;3-[[3-[3-[(1-methylpiperidin-4-yl)methyl]phenyl]phenyl]methylsulfamoyl]benzoic acid

C86H108N14O9S2 — CID 161167379

About 5-(aminomethyl)-1,6-diethyl-N-(oxan-4-yl)pyrazolo[3,4-b]pyridin-4-amine;N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-3-[[3-[3-[(1-methylpiperidin-4-yl)methyl]phenyl]phenyl]methylsulfamoyl]benzamide;3-[[3-[3-[(1-methylpiperidin-4-yl)methyl]phenyl]phenyl]methylsulfamoyl]benzoic acid

5-(aminomethyl)-1,6-diethyl-N-(oxan-4-yl)pyrazolo[3,4-b]pyridin-4-amine;N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-3-[[3-[3-[(1-methylpiperidin-4-yl)methyl]phenyl]phenyl]methylsulfamoyl]benzamide;3-[[3-[3-[(1-methylpiperidin-4-yl)methyl]phenyl]phenyl]methylsulfamoyl]benzoic acid (PubChem CID 161167379) has the molecular formula C86H108N14O9S2 and a molecular weight of 1546.03 g/mol. Its IUPAC name is 5-(aminomethyl)-1,6-diethyl-N-(oxan-4-yl)pyrazolo[3,4-b]pyridin-4-amine;N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-3-[[3-[3-[(1-methylpiperidin-4-yl)methyl]phenyl]phenyl]methylsulfamoyl]benzamide;3-[[3-[3-[(1-methylpiperidin-4-yl)methyl]phenyl]phenyl]methylsulfamoyl]benzoic acid.

Molecular Properties

• Compound Name: 5-(aminomethyl)-1,6-diethyl-N-(oxan-4-yl)pyrazolo[3,4-b]pyridin-4-amine;N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-3-[[3-[3-[(1-methylpiperidin-4-yl)methyl]phenyl]phenyl]methylsulfamoyl]benzamide;3-[[3-[3-[(1-methylpiperidin-4-yl)methyl]phenyl]phenyl]methylsulfamoyl]benzoic acid
• PubChem CID: 161167379
• Molecular Formula: C86H108N14O9S2
• Molecular Weight: 1546.03 g/mol
• Exact Mass: 1544.79
• IUPAC Name: 5-(aminomethyl)-1,6-diethyl-N-(oxan-4-yl)pyrazolo[3,4-b]pyridin-4-amine;N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-3-[[3-[3-[(1-methylpiperidin-4-yl)methyl]phenyl]phenyl]methylsulfamoyl]benzamide;3-[[3-[3-[(1-methylpiperidin-4-yl)methyl]phenyl]phenyl]methylsulfamoyl]benzoic acid
• SMILES: CCc1nc2c(cnn2CC)c(NC2CCOCC2)c1CN.CCc1nc2c(cnn2CC)c(NC2CCOCC2)c1CNC(=O)c1cccc(S(=O)(=O)NCc2cccc(-c3cccc(CC4CCN(C)CC4)c3)c2)c1.CN1CCC(Cc2cccc(-c3cccc(CNS(=O)(=O)c4cccc(C(=O)O)c4)c3)c2)CC1
• InChI: InChI=1S/C43H53N7O4S.C27H30N2O4S.C16H25N5O/c1-4-40-38(41(47-36-17-21-54-22-18-36)39-29-45-50(5-2)42(39)48-40)28-44-43(51)35-13-8-14-37(26-35)55(52,53)46-27-32-10-7-12-34(25-32)33-11-6-9-31(24-33)23-30-15-19-49(3)20-16-30;1-29-13-11-20(12-14-29)15-21-5-2-7-23(16-21)24-8-3-6-22(17-24)19-28-34(32,33)26-10-4-9-25(18-26)27(30)31;1-3-14-12(9-17)15(19-11-5-7-22-8-6-11)13-10-18-21(4-2)16(13)20-14/h6-14,24-26,29-30,36,46H,4-5,15-23,27-28H2,1-3H3,(H,44,51)(H,47,48);2-10,16-18,20,28H,11-15,19H2,1H3,(H,30,31);10-11H,3-9,17H2,1-2H3,(H,19,20)
• InChIKey: UQSMDMBRRNELDW-UHFFFAOYSA-N
• XLogP: 13.04
• TPSA: 295.18 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 19
• Rotatable Bonds: 27
• Heavy Atoms: 111
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1546.03
LogP ≤ 5	13.04
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	19

Frequently Asked Questions

What is the IUPAC name of 5-(aminomethyl)-1,6-diethyl-N-(oxan-4-yl)pyrazolo[3,4-b]pyridin-4-amine;N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-3-[[3-[3-[(1-methylpiperidin-4-yl)methyl]phenyl]phenyl]methylsulfamoyl]benzamide;3-[[3-[3-[(1-methylpiperidin-4-yl)methyl]phenyl]phenyl]methylsulfamoyl]benzoic acid?

The IUPAC name of 5-(aminomethyl)-1,6-diethyl-N-(oxan-4-yl)pyrazolo[3,4-b]pyridin-4-amine;N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-3-[[3-[3-[(1-methylpiperidin-4-yl)methyl]phenyl]phenyl]methylsulfamoyl]benzamide;3-[[3-[3-[(1-methylpiperidin-4-yl)methyl]phenyl]phenyl]methylsulfamoyl]benzoic acid (CID 161167379) is 5-(aminomethyl)-1,6-diethyl-N-(oxan-4-yl)pyrazolo[3,4-b]pyridin-4-amine;N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-3-[[3-[3-[(1-methylpiperidin-4-yl)methyl]phenyl]phenyl]methylsulfamoyl]benzamide;3-[[3-[3-[(1-methylpiperidin-4-yl)methyl]phenyl]phenyl]methylsulfamoyl]benzoic acid.

What is the SMILES notation for 5-(aminomethyl)-1,6-diethyl-N-(oxan-4-yl)pyrazolo[3,4-b]pyridin-4-amine;N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-3-[[3-[3-[(1-methylpiperidin-4-yl)methyl]phenyl]phenyl]methylsulfamoyl]benzamide;3-[[3-[3-[(1-methylpiperidin-4-yl)methyl]phenyl]phenyl]methylsulfamoyl]benzoic acid?

The canonical SMILES for 5-(aminomethyl)-1,6-diethyl-N-(oxan-4-yl)pyrazolo[3,4-b]pyridin-4-amine;N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-3-[[3-[3-[(1-methylpiperidin-4-yl)methyl]phenyl]phenyl]methylsulfamoyl]benzamide;3-[[3-[3-[(1-methylpiperidin-4-yl)methyl]phenyl]phenyl]methylsulfamoyl]benzoic acid is CCc1nc2c(cnn2CC)c(NC2CCOCC2)c1CN.CCc1nc2c(cnn2CC)c(NC2CCOCC2)c1CNC(=O)c1cccc(S(=O)(=O)NCc2cccc(-c3cccc(CC4CCN(C)CC4)c3)c2)c1.CN1CCC(Cc2cccc(-c3cccc(CNS(=O)(=O)c4cccc(C(=O)O)c4)c3)c2)CC1.

What is the InChIKey of 5-(aminomethyl)-1,6-diethyl-N-(oxan-4-yl)pyrazolo[3,4-b]pyridin-4-amine;N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-3-[[3-[3-[(1-methylpiperidin-4-yl)methyl]phenyl]phenyl]methylsulfamoyl]benzamide;3-[[3-[3-[(1-methylpiperidin-4-yl)methyl]phenyl]phenyl]methylsulfamoyl]benzoic acid?

The InChIKey is UQSMDMBRRNELDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H53N7O4S.C27H30N2O4S.C16H25N5O/c1-4-40-38(41(47-36-17-21-54-22-18-36)39-29-45-50(5-2)42(39)48-40)28-44-43(51)35-13-8-14-37(26-35)55(52,53)46-27-32-10-7-12-34(25-32)33-11-6-9-31(24-33)23-30-15-19-49(3)20-16-30;1-29-13-11-20(12-14-29)15-21-5-2-7-23(16-21)24-8-3-6-22(17-24)19-28-34(32,33)26-10-4-9-25(18-26)27(30)31;1-3-14-12(9-17)15(19-11-5-7-22-8-6-11)13-10-18-21(4-2)16(13)20-14/h6-14,24-26,29-30,36,46H,4-5,15-23,27-28H2,1-3H3,(H,44,51)(H,47,48);2-10,16-18,20,28H,11-15,19H2,1H3,(H,30,31);10-11H,3-9,17H2,1-2H3,(H,19,20).

What are the key properties of 5-(aminomethyl)-1,6-diethyl-N-(oxan-4-yl)pyrazolo[3,4-b]pyridin-4-amine;N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-3-[[3-[3-[(1-methylpiperidin-4-yl)methyl]phenyl]phenyl]methylsulfamoyl]benzamide;3-[[3-[3-[(1-methylpiperidin-4-yl)methyl]phenyl]phenyl]methylsulfamoyl]benzoic acid?

5-(aminomethyl)-1,6-diethyl-N-(oxan-4-yl)pyrazolo[3,4-b]pyridin-4-amine;N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-3-[[3-[3-[(1-methylpiperidin-4-yl)methyl]phenyl]phenyl]methylsulfamoyl]benzamide;3-[[3-[3-[(1-methylpiperidin-4-yl)methyl]phenyl]phenyl]methylsulfamoyl]benzoic acid has a molecular weight of 1546.03 g/mol, XLogP of 13.04, 27 rotatable bonds, 7 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(aminomethyl)-1,6-diethyl-N-(oxan-4-yl)pyrazolo[3,4-b]pyridin-4-amine;N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-3-[[3-[3-[(1-methylpiperidin-4-yl)methyl]phenyl]phenyl]methylsulfamoyl]benzamide;3-[[3-[3-[(1-methylpiperidin-4-yl)methyl]phenyl]phenyl]methylsulfamoyl]benzoic acid is sourced from PubChem (CID 161167379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).