N-[4-(4-amino-1-piperidin-1-ium-4-ylpyrazolo[3,4-d]pyrimidin-3-yl)-2-methoxyphenyl]-5-methoxy-1H-indole-2-carboxamide;N-[4-(4-amino-1-piperidin-1-ium-4-ylpyrazolo[3,4-d]pyrimidin-3-yl)-2-methoxyphenyl]-1-methylindole-2-carboxamide;N-[4-(4-amino-1-piperidin-1-ium-4-ylpyrazolo[3,4-d]pyrimidin-3-yl)-2-methoxyphenyl]-4-(trifluoromethyl)benzamide;triacetate

C85H92F3N23O13 — CID 157229831

About N-[4-(4-amino-1-piperidin-1-ium-4-ylpyrazolo[3,4-d]pyrimidin-3-yl)-2-methoxyphenyl]-5-methoxy-1H-indole-2-carboxamide;N-[4-(4-amino-1-piperidin-1-ium-4-ylpyrazolo[3,4-d]pyrimidin-3-yl)-2-methoxyphenyl]-1-methylindole-2-carboxamide;N-[4-(4-amino-1-piperidin-1-ium-4-ylpyrazolo[3,4-d]pyrimidin-3-yl)-2-methoxyphenyl]-4-(trifluoromethyl)benzamide;triacetate

N-[4-(4-amino-1-piperidin-1-ium-4-ylpyrazolo[3,4-d]pyrimidin-3-yl)-2-methoxyphenyl]-5-methoxy-1H-indole-2-carboxamide;N-[4-(4-amino-1-piperidin-1-ium-4-ylpyrazolo[3,4-d]pyrimidin-3-yl)-2-methoxyphenyl]-1-methylindole-2-carboxamide;N-[4-(4-amino-1-piperidin-1-ium-4-ylpyrazolo[3,4-d]pyrimidin-3-yl)-2-methoxyphenyl]-4-(trifluoromethyl)benzamide;triacetate (PubChem CID 157229831) has the molecular formula C85H92F3N23O13 and a molecular weight of 1700.81 g/mol. Its IUPAC name is N-[4-(4-amino-1-piperidin-1-ium-4-ylpyrazolo[3,4-d]pyrimidin-3-yl)-2-methoxyphenyl]-5-methoxy-1H-indole-2-carboxamide;N-[4-(4-amino-1-piperidin-1-ium-4-ylpyrazolo[3,4-d]pyrimidin-3-yl)-2-methoxyphenyl]-1-methylindole-2-carboxamide;N-[4-(4-amino-1-piperidin-1-ium-4-ylpyrazolo[3,4-d]pyrimidin-3-yl)-2-methoxyphenyl]-4-(trifluoromethyl)benzamide;triacetate.

Molecular Properties

• Compound Name: N-[4-(4-amino-1-piperidin-1-ium-4-ylpyrazolo[3,4-d]pyrimidin-3-yl)-2-methoxyphenyl]-5-methoxy-1H-indole-2-carboxamide;N-[4-(4-amino-1-piperidin-1-ium-4-ylpyrazolo[3,4-d]pyrimidin-3-yl)-2-methoxyphenyl]-1-methylindole-2-carboxamide;N-[4-(4-amino-1-piperidin-1-ium-4-ylpyrazolo[3,4-d]pyrimidin-3-yl)-2-methoxyphenyl]-4-(trifluoromethyl)benzamide;triacetate
• PubChem CID: 157229831
• Molecular Formula: C85H92F3N23O13
• Molecular Weight: 1700.81 g/mol
• Exact Mass: 1699.72
• IUPAC Name: N-[4-(4-amino-1-piperidin-1-ium-4-ylpyrazolo[3,4-d]pyrimidin-3-yl)-2-methoxyphenyl]-5-methoxy-1H-indole-2-carboxamide;N-[4-(4-amino-1-piperidin-1-ium-4-ylpyrazolo[3,4-d]pyrimidin-3-yl)-2-methoxyphenyl]-1-methylindole-2-carboxamide;N-[4-(4-amino-1-piperidin-1-ium-4-ylpyrazolo[3,4-d]pyrimidin-3-yl)-2-methoxyphenyl]-4-(trifluoromethyl)benzamide;triacetate
• SMILES: CC(=O)[O-].CC(=O)[O-].CC(=O)[O-].COc1cc(-c2nn(C3CC[NH2+]CC3)c3ncnc(N)c23)ccc1NC(=O)c1cc2ccccc2n1C.COc1cc(-c2nn(C3CC[NH2+]CC3)c3ncnc(N)c23)ccc1NC(=O)c1ccc(C(F)(F)F)cc1.COc1ccc2[nH]c(C(=O)Nc3ccc(-c4nn(C5CC[NH2+]CC5)c5ncnc(N)c45)cc3OC)cc2c1
• InChI: InChI=1S/C27H28N8O3.C27H28N8O2.C25H24F3N7O2.3C2H4O2/c1-37-18-4-6-19-16(11-18)12-21(32-19)27(36)33-20-5-3-15(13-22(20)38-2)24-23-25(28)30-14-31-26(23)35(34-24)17-7-9-29-10-8-17;1-34-20-6-4-3-5-16(20)13-21(34)27(36)32-19-8-7-17(14-22(19)37-2)24-23-25(28)30-15-31-26(23)35(33-24)18-9-11-29-12-10-18;1-37-19-12-15(4-7-18(19)33-24(36)14-2-5-16(6-3-14)25(26,27)28)21-20-22(29)31-13-32-23(20)35(34-21)17-8-10-30-11-9-17;3*1-2(3)4/h3-6,11-14,17,29,32H,7-10H2,1-2H3,(H,33,36)(H2,28,30,31);3-8,13-15,18,29H,9-12H2,1-2H3,(H,32,36)(H2,28,30,31);2-7,12-13,17,30H,8-11H2,1H3,(H,33,36)(H2,29,31,32);3*1H3,(H,3,4)
• InChIKey: QNHGHBPZBKVSPV-UHFFFAOYSA-N
• XLogP: 4.97
• TPSA: 524.02 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 29
• Rotatable Bonds: 16
• Heavy Atoms: 124
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1700.81
LogP ≤ 5	4.97
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	29

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-amino-1-piperidin-1-ium-4-ylpyrazolo[3,4-d]pyrimidin-3-yl)-2-methoxyphenyl]-5-methoxy-1H-indole-2-carboxamide;N-[4-(4-amino-1-piperidin-1-ium-4-ylpyrazolo[3,4-d]pyrimidin-3-yl)-2-methoxyphenyl]-1-methylindole-2-carboxamide;N-[4-(4-amino-1-piperidin-1-ium-4-ylpyrazolo[3,4-d]pyrimidin-3-yl)-2-methoxyphenyl]-4-(trifluoromethyl)benzamide;triacetate?

The IUPAC name of N-[4-(4-amino-1-piperidin-1-ium-4-ylpyrazolo[3,4-d]pyrimidin-3-yl)-2-methoxyphenyl]-5-methoxy-1H-indole-2-carboxamide;N-[4-(4-amino-1-piperidin-1-ium-4-ylpyrazolo[3,4-d]pyrimidin-3-yl)-2-methoxyphenyl]-1-methylindole-2-carboxamide;N-[4-(4-amino-1-piperidin-1-ium-4-ylpyrazolo[3,4-d]pyrimidin-3-yl)-2-methoxyphenyl]-4-(trifluoromethyl)benzamide;triacetate (CID 157229831) is N-[4-(4-amino-1-piperidin-1-ium-4-ylpyrazolo[3,4-d]pyrimidin-3-yl)-2-methoxyphenyl]-5-methoxy-1H-indole-2-carboxamide;N-[4-(4-amino-1-piperidin-1-ium-4-ylpyrazolo[3,4-d]pyrimidin-3-yl)-2-methoxyphenyl]-1-methylindole-2-carboxamide;N-[4-(4-amino-1-piperidin-1-ium-4-ylpyrazolo[3,4-d]pyrimidin-3-yl)-2-methoxyphenyl]-4-(trifluoromethyl)benzamide;triacetate.

What is the SMILES notation for N-[4-(4-amino-1-piperidin-1-ium-4-ylpyrazolo[3,4-d]pyrimidin-3-yl)-2-methoxyphenyl]-5-methoxy-1H-indole-2-carboxamide;N-[4-(4-amino-1-piperidin-1-ium-4-ylpyrazolo[3,4-d]pyrimidin-3-yl)-2-methoxyphenyl]-1-methylindole-2-carboxamide;N-[4-(4-amino-1-piperidin-1-ium-4-ylpyrazolo[3,4-d]pyrimidin-3-yl)-2-methoxyphenyl]-4-(trifluoromethyl)benzamide;triacetate?

The canonical SMILES for N-[4-(4-amino-1-piperidin-1-ium-4-ylpyrazolo[3,4-d]pyrimidin-3-yl)-2-methoxyphenyl]-5-methoxy-1H-indole-2-carboxamide;N-[4-(4-amino-1-piperidin-1-ium-4-ylpyrazolo[3,4-d]pyrimidin-3-yl)-2-methoxyphenyl]-1-methylindole-2-carboxamide;N-[4-(4-amino-1-piperidin-1-ium-4-ylpyrazolo[3,4-d]pyrimidin-3-yl)-2-methoxyphenyl]-4-(trifluoromethyl)benzamide;triacetate is CC(=O)[O-].CC(=O)[O-].CC(=O)[O-].COc1cc(-c2nn(C3CC[NH2+]CC3)c3ncnc(N)c23)ccc1NC(=O)c1cc2ccccc2n1C.COc1cc(-c2nn(C3CC[NH2+]CC3)c3ncnc(N)c23)ccc1NC(=O)c1ccc(C(F)(F)F)cc1.COc1ccc2[nH]c(C(=O)Nc3ccc(-c4nn(C5CC[NH2+]CC5)c5ncnc(N)c45)cc3OC)cc2c1.

What is the InChIKey of N-[4-(4-amino-1-piperidin-1-ium-4-ylpyrazolo[3,4-d]pyrimidin-3-yl)-2-methoxyphenyl]-5-methoxy-1H-indole-2-carboxamide;N-[4-(4-amino-1-piperidin-1-ium-4-ylpyrazolo[3,4-d]pyrimidin-3-yl)-2-methoxyphenyl]-1-methylindole-2-carboxamide;N-[4-(4-amino-1-piperidin-1-ium-4-ylpyrazolo[3,4-d]pyrimidin-3-yl)-2-methoxyphenyl]-4-(trifluoromethyl)benzamide;triacetate?

The InChIKey is QNHGHBPZBKVSPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N8O3.C27H28N8O2.C25H24F3N7O2.3C2H4O2/c1-37-18-4-6-19-16(11-18)12-21(32-19)27(36)33-20-5-3-15(13-22(20)38-2)24-23-25(28)30-14-31-26(23)35(34-24)17-7-9-29-10-8-17;1-34-20-6-4-3-5-16(20)13-21(34)27(36)32-19-8-7-17(14-22(19)37-2)24-23-25(28)30-15-31-26(23)35(33-24)18-9-11-29-12-10-18;1-37-19-12-15(4-7-18(19)33-24(36)14-2-5-16(6-3-14)25(26,27)28)21-20-22(29)31-13-32-23(20)35(34-21)17-8-10-30-11-9-17;3*1-2(3)4/h3-6,11-14,17,29,32H,7-10H2,1-2H3,(H,33,36)(H2,28,30,31);3-8,13-15,18,29H,9-12H2,1-2H3,(H,32,36)(H2,28,30,31);2-7,12-13,17,30H,8-11H2,1H3,(H,33,36)(H2,29,31,32);3*1H3,(H,3,4).

What are the key properties of N-[4-(4-amino-1-piperidin-1-ium-4-ylpyrazolo[3,4-d]pyrimidin-3-yl)-2-methoxyphenyl]-5-methoxy-1H-indole-2-carboxamide;N-[4-(4-amino-1-piperidin-1-ium-4-ylpyrazolo[3,4-d]pyrimidin-3-yl)-2-methoxyphenyl]-1-methylindole-2-carboxamide;N-[4-(4-amino-1-piperidin-1-ium-4-ylpyrazolo[3,4-d]pyrimidin-3-yl)-2-methoxyphenyl]-4-(trifluoromethyl)benzamide;triacetate?

N-[4-(4-amino-1-piperidin-1-ium-4-ylpyrazolo[3,4-d]pyrimidin-3-yl)-2-methoxyphenyl]-5-methoxy-1H-indole-2-carboxamide;N-[4-(4-amino-1-piperidin-1-ium-4-ylpyrazolo[3,4-d]pyrimidin-3-yl)-2-methoxyphenyl]-1-methylindole-2-carboxamide;N-[4-(4-amino-1-piperidin-1-ium-4-ylpyrazolo[3,4-d]pyrimidin-3-yl)-2-methoxyphenyl]-4-(trifluoromethyl)benzamide;triacetate has a molecular weight of 1700.81 g/mol, XLogP of 4.97, 16 rotatable bonds, 10 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(4-amino-1-piperidin-1-ium-4-ylpyrazolo[3,4-d]pyrimidin-3-yl)-2-methoxyphenyl]-5-methoxy-1H-indole-2-carboxamide;N-[4-(4-amino-1-piperidin-1-ium-4-ylpyrazolo[3,4-d]pyrimidin-3-yl)-2-methoxyphenyl]-1-methylindole-2-carboxamide;N-[4-(4-amino-1-piperidin-1-ium-4-ylpyrazolo[3,4-d]pyrimidin-3-yl)-2-methoxyphenyl]-4-(trifluoromethyl)benzamide;triacetate is sourced from PubChem (CID 157229831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).