5-(aminomethyl)-1,6-diethyl-N-(oxan-4-yl)pyrazolo[3,4-b]pyridin-4-amine;tert-butyl (2S)-4-[[3-[5-(aminomethyl)-2-fluorophenyl]phenyl]methyl]-2-methylpiperazine-1-carboxylate;3-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methoxycarbonyl]-5-methylbenzoic acid;3-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-1-N-[[4-fluoro-3-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]-5-methylbenzene-1,3-dicarboxamide;5-methylbenzene-1,3-dicarboxylic acid

C118H148F2N20O15 — CID 158474569

About 5-(aminomethyl)-1,6-diethyl-N-(oxan-4-yl)pyrazolo[3,4-b]pyridin-4-amine;tert-butyl (2S)-4-[[3-[5-(aminomethyl)-2-fluorophenyl]phenyl]methyl]-2-methylpiperazine-1-carboxylate;3-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methoxycarbonyl]-5-methylbenzoic acid;3-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-1-N-[[4-fluoro-3-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]-5-methylbenzene-1,3-dicarboxamide;5-methylbenzene-1,3-dicarboxylic acid

5-(aminomethyl)-1,6-diethyl-N-(oxan-4-yl)pyrazolo[3,4-b]pyridin-4-amine;tert-butyl (2S)-4-[[3-[5-(aminomethyl)-2-fluorophenyl]phenyl]methyl]-2-methylpiperazine-1-carboxylate;3-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methoxycarbonyl]-5-methylbenzoic acid;3-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-1-N-[[4-fluoro-3-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]-5-methylbenzene-1,3-dicarboxamide;5-methylbenzene-1,3-dicarboxylic acid (PubChem CID 158474569) has the molecular formula C118H148F2N20O15 and a molecular weight of 2124.60 g/mol. Its IUPAC name is 5-(aminomethyl)-1,6-diethyl-N-(oxan-4-yl)pyrazolo[3,4-b]pyridin-4-amine;tert-butyl (2S)-4-[[3-[5-(aminomethyl)-2-fluorophenyl]phenyl]methyl]-2-methylpiperazine-1-carboxylate;3-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methoxycarbonyl]-5-methylbenzoic acid;3-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-1-N-[[4-fluoro-3-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]-5-methylbenzene-1,3-dicarboxamide;5-methylbenzene-1,3-dicarboxylic acid.

Molecular Properties

• Compound Name: 5-(aminomethyl)-1,6-diethyl-N-(oxan-4-yl)pyrazolo[3,4-b]pyridin-4-amine;tert-butyl (2S)-4-[[3-[5-(aminomethyl)-2-fluorophenyl]phenyl]methyl]-2-methylpiperazine-1-carboxylate;3-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methoxycarbonyl]-5-methylbenzoic acid;3-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-1-N-[[4-fluoro-3-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]-5-methylbenzene-1,3-dicarboxamide;5-methylbenzene-1,3-dicarboxylic acid
• PubChem CID: 158474569
• Molecular Formula: C118H148F2N20O15
• Molecular Weight: 2124.60 g/mol
• Exact Mass: 2123.14
• IUPAC Name: 5-(aminomethyl)-1,6-diethyl-N-(oxan-4-yl)pyrazolo[3,4-b]pyridin-4-amine;tert-butyl (2S)-4-[[3-[5-(aminomethyl)-2-fluorophenyl]phenyl]methyl]-2-methylpiperazine-1-carboxylate;3-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methoxycarbonyl]-5-methylbenzoic acid;3-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-1-N-[[4-fluoro-3-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]-5-methylbenzene-1,3-dicarboxamide;5-methylbenzene-1,3-dicarboxylic acid
• SMILES: CCc1nc2c(cnn2CC)c(NC2CCOCC2)c1CN.CCc1nc2c(cnn2CC)c(NC2CCOCC2)c1CNC(=O)c1cc(C)cc(C(=O)NCc2ccc(F)c(-c3cccc(CN4CCN[C@@H](C)C4)c3)c2)c1.CCc1nc2c(cnn2CC)c(NC2CCOCC2)c1COC(=O)c1cc(C)cc(C(=O)O)c1.C[C@H]1CN(Cc2cccc(-c3cc(CN)ccc3F)c2)CCN1C(=O)OC(C)(C)C.Cc1cc(C(=O)O)cc(C(=O)O)c1
• InChI: InChI=1S/C44H53FN8O3.C25H30N4O5.C24H32FN3O2.C16H25N5O.C9H8O4/c1-5-40-37(41(50-35-12-16-56-17-13-35)38-25-49-53(6-2)42(38)51-40)24-48-44(55)34-19-28(3)18-33(22-34)43(54)47-23-30-10-11-39(45)36(21-30)32-9-7-8-31(20-32)27-52-15-14-46-29(4)26-52;1-4-21-20(14-34-25(32)17-11-15(3)10-16(12-17)24(30)31)22(27-18-6-8-33-9-7-18)19-13-26-29(5-2)23(19)28-21;1-17-15-27(10-11-28(17)23(29)30-24(2,3)4)16-19-6-5-7-20(12-19)21-13-18(14-26)8-9-22(21)25;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;1-5-2-6(8(10)11)4-7(3-5)9(12)13/h7-11,18-22,25,29,35,46H,5-6,12-17,23-24,26-27H2,1-4H3,(H,47,54)(H,48,55)(H,50,51);10-13,18H,4-9,14H2,1-3H3,(H,27,28)(H,30,31);5-9,12-13,17H,10-11,14-16,26H2,1-4H3;10-11H,3-9,17H2,1-2H3,(H,19,20);2-4H,1H3,(H,10,11)(H,12,13)/t29-;;17-;;/m0.0../s1
• InChIKey: HGTUPEPNSDMIGZ-NWFBDQBLSA-N
• XLogP: 18.19
• TPSA: 452.40 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 29
• Rotatable Bonds: 32
• Heavy Atoms: 155
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2124.60
LogP ≤ 5	18.19
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	29

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;tert-butyl (2S)-4-[[3-[5-(aminomethyl)-2-fluorophenyl]phenyl]methyl]-2-methylpiperazine-1-carboxylate;3-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methoxycarbonyl]-5-methylbenzoic acid;3-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-1-N-[[4-fluoro-3-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]-5-methylbenzene-1,3-dicarboxamide;5-methylbenzene-1,3-dicarboxylic acid?

The IUPAC name of 5-(aminomethyl)-1,6-diethyl-N-(oxan-4-yl)pyrazolo[3,4-b]pyridin-4-amine;tert-butyl (2S)-4-[[3-[5-(aminomethyl)-2-fluorophenyl]phenyl]methyl]-2-methylpiperazine-1-carboxylate;3-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methoxycarbonyl]-5-methylbenzoic acid;3-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-1-N-[[4-fluoro-3-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]-5-methylbenzene-1,3-dicarboxamide;5-methylbenzene-1,3-dicarboxylic acid (CID 158474569) is 5-(aminomethyl)-1,6-diethyl-N-(oxan-4-yl)pyrazolo[3,4-b]pyridin-4-amine;tert-butyl (2S)-4-[[3-[5-(aminomethyl)-2-fluorophenyl]phenyl]methyl]-2-methylpiperazine-1-carboxylate;3-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methoxycarbonyl]-5-methylbenzoic acid;3-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-1-N-[[4-fluoro-3-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]-5-methylbenzene-1,3-dicarboxamide;5-methylbenzene-1,3-dicarboxylic acid.

What is the SMILES notation for 5-(aminomethyl)-1,6-diethyl-N-(oxan-4-yl)pyrazolo[3,4-b]pyridin-4-amine;tert-butyl (2S)-4-[[3-[5-(aminomethyl)-2-fluorophenyl]phenyl]methyl]-2-methylpiperazine-1-carboxylate;3-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methoxycarbonyl]-5-methylbenzoic acid;3-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-1-N-[[4-fluoro-3-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]-5-methylbenzene-1,3-dicarboxamide;5-methylbenzene-1,3-dicarboxylic acid?

The canonical SMILES for 5-(aminomethyl)-1,6-diethyl-N-(oxan-4-yl)pyrazolo[3,4-b]pyridin-4-amine;tert-butyl (2S)-4-[[3-[5-(aminomethyl)-2-fluorophenyl]phenyl]methyl]-2-methylpiperazine-1-carboxylate;3-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methoxycarbonyl]-5-methylbenzoic acid;3-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-1-N-[[4-fluoro-3-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]-5-methylbenzene-1,3-dicarboxamide;5-methylbenzene-1,3-dicarboxylic acid is CCc1nc2c(cnn2CC)c(NC2CCOCC2)c1CN.CCc1nc2c(cnn2CC)c(NC2CCOCC2)c1CNC(=O)c1cc(C)cc(C(=O)NCc2ccc(F)c(-c3cccc(CN4CCN[C@@H](C)C4)c3)c2)c1.CCc1nc2c(cnn2CC)c(NC2CCOCC2)c1COC(=O)c1cc(C)cc(C(=O)O)c1.C[C@H]1CN(Cc2cccc(-c3cc(CN)ccc3F)c2)CCN1C(=O)OC(C)(C)C.Cc1cc(C(=O)O)cc(C(=O)O)c1.

What is the InChIKey of 5-(aminomethyl)-1,6-diethyl-N-(oxan-4-yl)pyrazolo[3,4-b]pyridin-4-amine;tert-butyl (2S)-4-[[3-[5-(aminomethyl)-2-fluorophenyl]phenyl]methyl]-2-methylpiperazine-1-carboxylate;3-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methoxycarbonyl]-5-methylbenzoic acid;3-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-1-N-[[4-fluoro-3-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]-5-methylbenzene-1,3-dicarboxamide;5-methylbenzene-1,3-dicarboxylic acid?

The InChIKey is HGTUPEPNSDMIGZ-NWFBDQBLSA-N. The full InChI is InChI=1S/C44H53FN8O3.C25H30N4O5.C24H32FN3O2.C16H25N5O.C9H8O4/c1-5-40-37(41(50-35-12-16-56-17-13-35)38-25-49-53(6-2)42(38)51-40)24-48-44(55)34-19-28(3)18-33(22-34)43(54)47-23-30-10-11-39(45)36(21-30)32-9-7-8-31(20-32)27-52-15-14-46-29(4)26-52;1-4-21-20(14-34-25(32)17-11-15(3)10-16(12-17)24(30)31)22(27-18-6-8-33-9-7-18)19-13-26-29(5-2)23(19)28-21;1-17-15-27(10-11-28(17)23(29)30-24(2,3)4)16-19-6-5-7-20(12-19)21-13-18(14-26)8-9-22(21)25;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;1-5-2-6(8(10)11)4-7(3-5)9(12)13/h7-11,18-22,25,29,35,46H,5-6,12-17,23-24,26-27H2,1-4H3,(H,47,54)(H,48,55)(H,50,51);10-13,18H,4-9,14H2,1-3H3,(H,27,28)(H,30,31);5-9,12-13,17H,10-11,14-16,26H2,1-4H3;10-11H,3-9,17H2,1-2H3,(H,19,20);2-4H,1H3,(H,10,11)(H,12,13)/t29-;;17-;;/m0.0../s1.

What are the key properties of 5-(aminomethyl)-1,6-diethyl-N-(oxan-4-yl)pyrazolo[3,4-b]pyridin-4-amine;tert-butyl (2S)-4-[[3-[5-(aminomethyl)-2-fluorophenyl]phenyl]methyl]-2-methylpiperazine-1-carboxylate;3-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methoxycarbonyl]-5-methylbenzoic acid;3-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-1-N-[[4-fluoro-3-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]-5-methylbenzene-1,3-dicarboxamide;5-methylbenzene-1,3-dicarboxylic acid?

5-(aminomethyl)-1,6-diethyl-N-(oxan-4-yl)pyrazolo[3,4-b]pyridin-4-amine;tert-butyl (2S)-4-[[3-[5-(aminomethyl)-2-fluorophenyl]phenyl]methyl]-2-methylpiperazine-1-carboxylate;3-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methoxycarbonyl]-5-methylbenzoic acid;3-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-1-N-[[4-fluoro-3-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]-5-methylbenzene-1,3-dicarboxamide;5-methylbenzene-1,3-dicarboxylic acid has a molecular weight of 2124.60 g/mol, XLogP of 18.19, 32 rotatable bonds, 11 hydrogen bond donors, and 29 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;tert-butyl (2S)-4-[[3-[5-(aminomethyl)-2-fluorophenyl]phenyl]methyl]-2-methylpiperazine-1-carboxylate;3-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methoxycarbonyl]-5-methylbenzoic acid;3-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-1-N-[[4-fluoro-3-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]-5-methylbenzene-1,3-dicarboxamide;5-methylbenzene-1,3-dicarboxylic acid is sourced from PubChem (CID 158474569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).