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-[[4-fluoro-3-[3-(piperazin-1-ylmethyl)phenyl]phenyl]methylsulfamoyl]benzamide;3-[[4-fluoro-3-[3-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]phenyl]phenyl]methylsulfamoyl]benzoic acid

C87H108F2N16O11S2 — CID 158048758

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-[[4-fluoro-3-[3-(piperazin-1-ylmethyl)phenyl]phenyl]methylsulfamoyl]benzamide;3-[[4-fluoro-3-[3-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-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-[[4-fluoro-3-[3-(piperazin-1-ylmethyl)phenyl]phenyl]methylsulfamoyl]benzamide;3-[[4-fluoro-3-[3-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]phenyl]phenyl]methylsulfamoyl]benzoic acid (PubChem CID 158048758) has the molecular formula C87H108F2N16O11S2 and a molecular weight of 1656.05 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-[[4-fluoro-3-[3-(piperazin-1-ylmethyl)phenyl]phenyl]methylsulfamoyl]benzamide;3-[[4-fluoro-3-[3-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-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-[[4-fluoro-3-[3-(piperazin-1-ylmethyl)phenyl]phenyl]methylsulfamoyl]benzamide;3-[[4-fluoro-3-[3-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]phenyl]phenyl]methylsulfamoyl]benzoic acid
• PubChem CID: 158048758
• Molecular Formula: C87H108F2N16O11S2
• Molecular Weight: 1656.05 g/mol
• Exact Mass: 1654.78
• 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-[[4-fluoro-3-[3-(piperazin-1-ylmethyl)phenyl]phenyl]methylsulfamoyl]benzamide;3-[[4-fluoro-3-[3-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]phenyl]phenyl]methylsulfamoyl]benzoic acid
• SMILES: CC(C)(C)OC(=O)N1CCN(Cc2cccc(-c3cc(CNS(=O)(=O)c4cccc(C(=O)O)c4)ccc3F)c2)CC1.CCc1nc2c(cnn2CC)c(NC2CCOCC2)c1CN.CCc1nc2c(cnn2CC)c(NC2CCOCC2)c1CNC(=O)c1cccc(S(=O)(=O)NCc2ccc(F)c(-c3cccc(CN4CCNCC4)c3)c2)c1
• InChI: InChI=1S/C41H49FN8O4S.C30H34FN3O6S.C16H25N5O/c1-3-38-35(39(47-32-13-19-54-20-14-32)36-26-45-50(4-2)40(36)48-38)25-44-41(51)31-9-6-10-33(23-31)55(52,53)46-24-28-11-12-37(42)34(22-28)30-8-5-7-29(21-30)27-49-17-15-43-16-18-49;1-30(2,3)40-29(37)34-14-12-33(13-15-34)20-22-6-4-7-23(16-22)26-17-21(10-11-27(26)31)19-32-41(38,39)25-9-5-8-24(18-25)28(35)36;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/h5-12,21-23,26,32,43,46H,3-4,13-20,24-25,27H2,1-2H3,(H,44,51)(H,47,48);4-11,16-18,32H,12-15,19-20H2,1-3H3,(H,35,36);10-11H,3-9,17H2,1-2H3,(H,19,20)
• InChIKey: FJFNWNPSUUCVAA-UHFFFAOYSA-N
• XLogP: 12.01
• TPSA: 336.75 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 22
• Rotatable Bonds: 27
• Heavy Atoms: 118
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1656.05
LogP ≤ 5	12.01
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	22

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-[[4-fluoro-3-[3-(piperazin-1-ylmethyl)phenyl]phenyl]methylsulfamoyl]benzamide;3-[[4-fluoro-3-[3-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-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-[[4-fluoro-3-[3-(piperazin-1-ylmethyl)phenyl]phenyl]methylsulfamoyl]benzamide;3-[[4-fluoro-3-[3-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]phenyl]phenyl]methylsulfamoyl]benzoic acid (CID 158048758) 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-[[4-fluoro-3-[3-(piperazin-1-ylmethyl)phenyl]phenyl]methylsulfamoyl]benzamide;3-[[4-fluoro-3-[3-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-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-[[4-fluoro-3-[3-(piperazin-1-ylmethyl)phenyl]phenyl]methylsulfamoyl]benzamide;3-[[4-fluoro-3-[3-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-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-[[4-fluoro-3-[3-(piperazin-1-ylmethyl)phenyl]phenyl]methylsulfamoyl]benzamide;3-[[4-fluoro-3-[3-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]phenyl]phenyl]methylsulfamoyl]benzoic acid is CC(C)(C)OC(=O)N1CCN(Cc2cccc(-c3cc(CNS(=O)(=O)c4cccc(C(=O)O)c4)ccc3F)c2)CC1.CCc1nc2c(cnn2CC)c(NC2CCOCC2)c1CN.CCc1nc2c(cnn2CC)c(NC2CCOCC2)c1CNC(=O)c1cccc(S(=O)(=O)NCc2ccc(F)c(-c3cccc(CN4CCNCC4)c3)c2)c1.

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-[[4-fluoro-3-[3-(piperazin-1-ylmethyl)phenyl]phenyl]methylsulfamoyl]benzamide;3-[[4-fluoro-3-[3-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]phenyl]phenyl]methylsulfamoyl]benzoic acid?

The InChIKey is FJFNWNPSUUCVAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H49FN8O4S.C30H34FN3O6S.C16H25N5O/c1-3-38-35(39(47-32-13-19-54-20-14-32)36-26-45-50(4-2)40(36)48-38)25-44-41(51)31-9-6-10-33(23-31)55(52,53)46-24-28-11-12-37(42)34(22-28)30-8-5-7-29(21-30)27-49-17-15-43-16-18-49;1-30(2,3)40-29(37)34-14-12-33(13-15-34)20-22-6-4-7-23(16-22)26-17-21(10-11-27(26)31)19-32-41(38,39)25-9-5-8-24(18-25)28(35)36;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/h5-12,21-23,26,32,43,46H,3-4,13-20,24-25,27H2,1-2H3,(H,44,51)(H,47,48);4-11,16-18,32H,12-15,19-20H2,1-3H3,(H,35,36);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-[[4-fluoro-3-[3-(piperazin-1-ylmethyl)phenyl]phenyl]methylsulfamoyl]benzamide;3-[[4-fluoro-3-[3-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-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-[[4-fluoro-3-[3-(piperazin-1-ylmethyl)phenyl]phenyl]methylsulfamoyl]benzamide;3-[[4-fluoro-3-[3-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]phenyl]phenyl]methylsulfamoyl]benzoic acid has a molecular weight of 1656.05 g/mol, XLogP of 12.01, 27 rotatable bonds, 8 hydrogen bond donors, and 22 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-[[4-fluoro-3-[3-(piperazin-1-ylmethyl)phenyl]phenyl]methylsulfamoyl]benzamide;3-[[4-fluoro-3-[3-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]phenyl]phenyl]methylsulfamoyl]benzoic acid is sourced from PubChem (CID 158048758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).