N-[4-(4-amino-1-piperidin-1-ium-4-ylpyrazolo[3,4-d]pyrimidin-3-yl)-2-methoxyphenyl]-5-methyl-1H-indole-2-carboxamide;N-[4-(4-amino-1-piperidin-1-ium-4-ylpyrazolo[3,4-d]pyrimidin-3-yl)-2-methoxyphenyl]-4-phenylbutanamide;N-[4-(4-amino-1-piperidin-1-ium-4-ylpyrazolo[3,4-d]pyrimidin-3-yl)-2-methoxyphenyl]-5-(trifluoromethoxy)-1H-indole-2-carboxamide;triacetate

C87H96F3N23O13 — CID 157235678

IUPACN-[4-(4-amino-1-piperidin-1-ium-4-ylpyrazolo[3,4-d]pyrimidin-3-yl)-2-methoxyphenyl]-5-methyl-1H-indole-2-carboxamide;N-[4-(4-amino-1-piperidin-1-ium-4-ylpyrazolo[3,4-d]pyrimidin-3-yl)-2-methoxyphenyl]-4-phenylbutanamide;N-[4-(4-amino-1-piperidin-1-ium-4-ylpyrazolo[3,4-d]pyrimidin-3-yl)-2-methoxyphenyl]-5-(trifluoromethoxy)-1H-indole-2-carboxamide;triacetate
SMILESCC(=O)[O-].CC(=O)[O-].CC(=O)[O-].COc1cc(-c2nn(C3CC[NH2+]CC3)c3ncnc(N)c23)ccc1NC(=O)CCCc1ccccc1.COc1cc(-c2nn(C3CC[NH2+]CC3)c3ncnc(N)c23)ccc1NC(=O)c1cc2cc(C)ccc2[nH]1.COc1cc(-c2nn(C3CC[NH2+]CC3)c3ncnc(N)c23)ccc1NC(=O)c1cc2cc(OC(F)(F)F)ccc2[nH]1
InChIInChI=1S/C27H25F3N8O3.C27H28N8O2.C27H31N7O2.3C2H4O2/c1-40-21-12-14(23-22-24(31)33-13-34-25(22)38(37-23)16-6-8-32-9-7-16)2-4-19(21)36-26(39)20-11-15-10-17(41-27(28,29)30)3-5-18(15)35-20;1-15-3-5-19-17(11-15)12-21(32-19)27(36)33-20-6-4-16(13-22(20)37-2)24-23-25(28)30-14-31-26(23)35(34-24)18-7-9-29-10-8-18;1-36-22-16-19(10-11-21(22)32-23(35)9-5-8-18-6-3-2-4-7-18)25-24-26(28)30-17-31-27(24)34(33-25)20-12-14-29-15-13-20;3*1-2(3)4/h2-5,10-13,16,32,35H,6-9H2,1H3,(H,36,39)(H2,31,33,34);3-6,11-14,18,29,32H,7-10H2,1-2H3,(H,33,36)(H2,28,30,31);2-4,6-7,10-11,16-17,20,29H,5,8-9,12-15H2,1H3,(H,32,35)(H2,28,30,31);3*1H3,(H,3,4)
InChIKeyGOARJLLNCMKBGM-UHFFFAOYSA-N
MW1728.87 g/mol
LogP5.85
Rot. Bonds19

About N-[4-(4-amino-1-piperidin-1-ium-4-ylpyrazolo[3,4-d]pyrimidin-3-yl)-2-methoxyphenyl]-5-methyl-1H-indole-2-carboxamide;N-[4-(4-amino-1-piperidin-1-ium-4-ylpyrazolo[3,4-d]pyrimidin-3-yl)-2-methoxyphenyl]-4-phenylbutanamide;N-[4-(4-amino-1-piperidin-1-ium-4-ylpyrazolo[3,4-d]pyrimidin-3-yl)-2-methoxyphenyl]-5-(trifluoromethoxy)-1H-indole-2-carboxamide;triacetate

N-[4-(4-amino-1-piperidin-1-ium-4-ylpyrazolo[3,4-d]pyrimidin-3-yl)-2-methoxyphenyl]-5-methyl-1H-indole-2-carboxamide;N-[4-(4-amino-1-piperidin-1-ium-4-ylpyrazolo[3,4-d]pyrimidin-3-yl)-2-methoxyphenyl]-4-phenylbutanamide;N-[4-(4-amino-1-piperidin-1-ium-4-ylpyrazolo[3,4-d]pyrimidin-3-yl)-2-methoxyphenyl]-5-(trifluoromethoxy)-1H-indole-2-carboxamide;triacetate (PubChem CID 157235678) has the molecular formula C87H96F3N23O13 and a molecular weight of 1728.87 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-methyl-1H-indole-2-carboxamide;N-[4-(4-amino-1-piperidin-1-ium-4-ylpyrazolo[3,4-d]pyrimidin-3-yl)-2-methoxyphenyl]-4-phenylbutanamide;N-[4-(4-amino-1-piperidin-1-ium-4-ylpyrazolo[3,4-d]pyrimidin-3-yl)-2-methoxyphenyl]-5-(trifluoromethoxy)-1H-indole-2-carboxamide;triacetate.

Molecular Properties

Compound NameN-[4-(4-amino-1-piperidin-1-ium-4-ylpyrazolo[3,4-d]pyrimidin-3-yl)-2-methoxyphenyl]-5-methyl-1H-indole-2-carboxamide;N-[4-(4-amino-1-piperidin-1-ium-4-ylpyrazolo[3,4-d]pyrimidin-3-yl)-2-methoxyphenyl]-4-phenylbutanamide;N-[4-(4-amino-1-piperidin-1-ium-4-ylpyrazolo[3,4-d]pyrimidin-3-yl)-2-methoxyphenyl]-5-(trifluoromethoxy)-1H-indole-2-carboxamide;triacetate
PubChem CID157235678
Molecular FormulaC87H96F3N23O13
Molecular Weight1728.87 g/mol
Exact Mass1727.75
IUPAC NameN-[4-(4-amino-1-piperidin-1-ium-4-ylpyrazolo[3,4-d]pyrimidin-3-yl)-2-methoxyphenyl]-5-methyl-1H-indole-2-carboxamide;N-[4-(4-amino-1-piperidin-1-ium-4-ylpyrazolo[3,4-d]pyrimidin-3-yl)-2-methoxyphenyl]-4-phenylbutanamide;N-[4-(4-amino-1-piperidin-1-ium-4-ylpyrazolo[3,4-d]pyrimidin-3-yl)-2-methoxyphenyl]-5-(trifluoromethoxy)-1H-indole-2-carboxamide;triacetate
SMILESCC(=O)[O-].CC(=O)[O-].CC(=O)[O-].COc1cc(-c2nn(C3CC[NH2+]CC3)c3ncnc(N)c23)ccc1NC(=O)CCCc1ccccc1.COc1cc(-c2nn(C3CC[NH2+]CC3)c3ncnc(N)c23)ccc1NC(=O)c1cc2cc(C)ccc2[nH]1.COc1cc(-c2nn(C3CC[NH2+]CC3)c3ncnc(N)c23)ccc1NC(=O)c1cc2cc(OC(F)(F)F)ccc2[nH]1
InChIInChI=1S/C27H25F3N8O3.C27H28N8O2.C27H31N7O2.3C2H4O2/c1-40-21-12-14(23-22-24(31)33-13-34-25(22)38(37-23)16-6-8-32-9-7-16)2-4-19(21)36-26(39)20-11-15-10-17(41-27(28,29)30)3-5-18(15)35-20;1-15-3-5-19-17(11-15)12-21(32-19)27(36)33-20-6-4-16(13-22(20)37-2)24-23-25(28)30-14-31-26(23)35(34-24)18-7-9-29-10-8-18;1-36-22-16-19(10-11-21(22)32-23(35)9-5-8-18-6-3-2-4-7-18)25-24-26(28)30-17-31-27(24)34(33-25)20-12-14-29-15-13-20;3*1-2(3)4/h2-5,10-13,16,32,35H,6-9H2,1H3,(H,36,39)(H2,31,33,34);3-6,11-14,18,29,32H,7-10H2,1-2H3,(H,33,36)(H2,28,30,31);2-4,6-7,10-11,16-17,20,29H,5,8-9,12-15H2,1H3,(H,32,35)(H2,28,30,31);3*1H3,(H,3,4)
InChIKeyGOARJLLNCMKBGM-UHFFFAOYSA-N
XLogP5.85
TPSA534.88 Ų
H-Bond Donors11
H-Bond Acceptors28
Rotatable Bonds19
Heavy Atoms126
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001728.87
LogP ≤ 55.85
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1028

Analyze N-[4-(4-amino-1-piperidin-1-ium-4-ylpyrazolo[3,4-d]pyrimidin-3-yl)-2-methoxyphenyl]-5-methyl-1H-indole-2-carboxamide;N-[4-(4-amino-1-piperidin-1-ium-4-ylpyrazolo[3,4-d]pyrimidin-3-yl)-2-methoxyphenyl]-4-phenylbutanamide;N-[4-(4-amino-1-piperidin-1-ium-4-ylpyrazolo[3,4-d]pyrimidin-3-yl)-2-methoxyphenyl]-5-(trifluoromethoxy)-1H-indole-2-carboxamide;triacetate with MolForge

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Related Compounds

1H-Indole-2-carboxamide, N-(4-(1-(trans-4-(4-acetyl-1-piperazinyl)cyclohexyl)-4-amino-1H-pyrazolo(3,4-d)pyrimidin-3-yl)-2-methoxyphenyl)-1-methyl-
CID 9549184
A-420983
CID 9549183
N-(4-{4-Amino-1-[1-(Tetrahydro-2h-Pyran-4-Yl)piperidin-4-Yl]-1h-Pyrazolo[3,4-D]pyrimidin-3-Yl}-2-Methoxyphenyl)-1-Methyl-1h-Indole-2-Carboxamide
CID 9549185
trans-N2-(4-{4-amino-1-[4-(4-methylpiperazino)cyclohexyl]-1H-pyrazolo[3,4-d]pyrimidin-3-yl}-2-methoxyphenyl)-1H-2-indolecarboxamide
CID 20817081
N-(4-(1-(1-(1-acetylpiperidin-4-yl)piperidin-4-yl)-4-amino-1H-pyrazolo[3,4-d]pyrimidin-3-yl)-2-methoxyphenyl)-1-methyl-1H-indole-2-carboxamide
CID 22346679
N2-(4-(4-amino-1-(1-(tetrahydro-2H-pyran-4-yl)piperidin-4-yl)-1H-pyrazolo[3,4-d]pyrimidin-3-yl)-2-methoxyphenyl)-1-methyl-1H-indole-2,5-dicarboxamide
CID 44406138
N-[4-(4-amino-1-piperidin-1-ium-4-ylpyrazolo[3,4-d]pyrimidin-3-yl)-2-methoxyphenyl]-5-fluoro-1H-indole-2-carboxamide
CID 20817369
N-[4-(4-amino-1-piperidin-4-ylpyrazolo[3,4-d]pyrimidin-3-yl)-2-methoxyphenyl]-5-fluoro-1H-indole-2-carboxamide
CID 20817370
N-[4-(4-amino-1-piperidin-1-ium-4-ylpyrazolo[3,4-d]pyrimidin-3-yl)-2-methoxyphenyl]-5-(trifluoromethoxy)-1H-indole-2-carboxamide
CID 20817379
N-[4-(4-amino-1-piperidin-4-ylpyrazolo[3,4-d]pyrimidin-3-yl)-2-methoxyphenyl]-5-(trifluoromethoxy)-1H-indole-2-carboxamide
CID 20817380
N2-(4-{4-amino-1-[1-(2-fluoroethyl)-4-piperidyl]-1H-pyrazolo [3,4-d]pyrimidin-3-yl}-2-methoxyphenyl)-1-methyl-1H-2-indolecarboxamide
CID 22346950
N2-(4-{4-amino-1-[1-(2,2-difluoroethyl)-4-piperidyl]-1H-pyrazolo[3,4-d]pyrimidin-3-yl}-2-methoxyphenyl)-1-methyl-1H-2-indolecarboxamide
CID 22347012

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-methyl-1H-indole-2-carboxamide;N-[4-(4-amino-1-piperidin-1-ium-4-ylpyrazolo[3,4-d]pyrimidin-3-yl)-2-methoxyphenyl]-4-phenylbutanamide;N-[4-(4-amino-1-piperidin-1-ium-4-ylpyrazolo[3,4-d]pyrimidin-3-yl)-2-methoxyphenyl]-5-(trifluoromethoxy)-1H-indole-2-carboxamide;triacetate?
The IUPAC name of N-[4-(4-amino-1-piperidin-1-ium-4-ylpyrazolo[3,4-d]pyrimidin-3-yl)-2-methoxyphenyl]-5-methyl-1H-indole-2-carboxamide;N-[4-(4-amino-1-piperidin-1-ium-4-ylpyrazolo[3,4-d]pyrimidin-3-yl)-2-methoxyphenyl]-4-phenylbutanamide;N-[4-(4-amino-1-piperidin-1-ium-4-ylpyrazolo[3,4-d]pyrimidin-3-yl)-2-methoxyphenyl]-5-(trifluoromethoxy)-1H-indole-2-carboxamide;triacetate (CID 157235678) is N-[4-(4-amino-1-piperidin-1-ium-4-ylpyrazolo[3,4-d]pyrimidin-3-yl)-2-methoxyphenyl]-5-methyl-1H-indole-2-carboxamide;N-[4-(4-amino-1-piperidin-1-ium-4-ylpyrazolo[3,4-d]pyrimidin-3-yl)-2-methoxyphenyl]-4-phenylbutanamide;N-[4-(4-amino-1-piperidin-1-ium-4-ylpyrazolo[3,4-d]pyrimidin-3-yl)-2-methoxyphenyl]-5-(trifluoromethoxy)-1H-indole-2-carboxamide;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-methyl-1H-indole-2-carboxamide;N-[4-(4-amino-1-piperidin-1-ium-4-ylpyrazolo[3,4-d]pyrimidin-3-yl)-2-methoxyphenyl]-4-phenylbutanamide;N-[4-(4-amino-1-piperidin-1-ium-4-ylpyrazolo[3,4-d]pyrimidin-3-yl)-2-methoxyphenyl]-5-(trifluoromethoxy)-1H-indole-2-carboxamide;triacetate?
The canonical SMILES for N-[4-(4-amino-1-piperidin-1-ium-4-ylpyrazolo[3,4-d]pyrimidin-3-yl)-2-methoxyphenyl]-5-methyl-1H-indole-2-carboxamide;N-[4-(4-amino-1-piperidin-1-ium-4-ylpyrazolo[3,4-d]pyrimidin-3-yl)-2-methoxyphenyl]-4-phenylbutanamide;N-[4-(4-amino-1-piperidin-1-ium-4-ylpyrazolo[3,4-d]pyrimidin-3-yl)-2-methoxyphenyl]-5-(trifluoromethoxy)-1H-indole-2-carboxamide;triacetate is CC(=O)[O-].CC(=O)[O-].CC(=O)[O-].COc1cc(-c2nn(C3CC[NH2+]CC3)c3ncnc(N)c23)ccc1NC(=O)CCCc1ccccc1.COc1cc(-c2nn(C3CC[NH2+]CC3)c3ncnc(N)c23)ccc1NC(=O)c1cc2cc(C)ccc2[nH]1.COc1cc(-c2nn(C3CC[NH2+]CC3)c3ncnc(N)c23)ccc1NC(=O)c1cc2cc(OC(F)(F)F)ccc2[nH]1.
What is the InChIKey of N-[4-(4-amino-1-piperidin-1-ium-4-ylpyrazolo[3,4-d]pyrimidin-3-yl)-2-methoxyphenyl]-5-methyl-1H-indole-2-carboxamide;N-[4-(4-amino-1-piperidin-1-ium-4-ylpyrazolo[3,4-d]pyrimidin-3-yl)-2-methoxyphenyl]-4-phenylbutanamide;N-[4-(4-amino-1-piperidin-1-ium-4-ylpyrazolo[3,4-d]pyrimidin-3-yl)-2-methoxyphenyl]-5-(trifluoromethoxy)-1H-indole-2-carboxamide;triacetate?
The InChIKey is GOARJLLNCMKBGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25F3N8O3.C27H28N8O2.C27H31N7O2.3C2H4O2/c1-40-21-12-14(23-22-24(31)33-13-34-25(22)38(37-23)16-6-8-32-9-7-16)2-4-19(21)36-26(39)20-11-15-10-17(41-27(28,29)30)3-5-18(15)35-20;1-15-3-5-19-17(11-15)12-21(32-19)27(36)33-20-6-4-16(13-22(20)37-2)24-23-25(28)30-14-31-26(23)35(34-24)18-7-9-29-10-8-18;1-36-22-16-19(10-11-21(22)32-23(35)9-5-8-18-6-3-2-4-7-18)25-24-26(28)30-17-31-27(24)34(33-25)20-12-14-29-15-13-20;3*1-2(3)4/h2-5,10-13,16,32,35H,6-9H2,1H3,(H,36,39)(H2,31,33,34);3-6,11-14,18,29,32H,7-10H2,1-2H3,(H,33,36)(H2,28,30,31);2-4,6-7,10-11,16-17,20,29H,5,8-9,12-15H2,1H3,(H,32,35)(H2,28,30,31);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-methyl-1H-indole-2-carboxamide;N-[4-(4-amino-1-piperidin-1-ium-4-ylpyrazolo[3,4-d]pyrimidin-3-yl)-2-methoxyphenyl]-4-phenylbutanamide;N-[4-(4-amino-1-piperidin-1-ium-4-ylpyrazolo[3,4-d]pyrimidin-3-yl)-2-methoxyphenyl]-5-(trifluoromethoxy)-1H-indole-2-carboxamide;triacetate?
N-[4-(4-amino-1-piperidin-1-ium-4-ylpyrazolo[3,4-d]pyrimidin-3-yl)-2-methoxyphenyl]-5-methyl-1H-indole-2-carboxamide;N-[4-(4-amino-1-piperidin-1-ium-4-ylpyrazolo[3,4-d]pyrimidin-3-yl)-2-methoxyphenyl]-4-phenylbutanamide;N-[4-(4-amino-1-piperidin-1-ium-4-ylpyrazolo[3,4-d]pyrimidin-3-yl)-2-methoxyphenyl]-5-(trifluoromethoxy)-1H-indole-2-carboxamide;triacetate has a molecular weight of 1728.87 g/mol, XLogP of 5.85, 19 rotatable bonds, 11 hydrogen bond donors, and 28 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-methyl-1H-indole-2-carboxamide;N-[4-(4-amino-1-piperidin-1-ium-4-ylpyrazolo[3,4-d]pyrimidin-3-yl)-2-methoxyphenyl]-4-phenylbutanamide;N-[4-(4-amino-1-piperidin-1-ium-4-ylpyrazolo[3,4-d]pyrimidin-3-yl)-2-methoxyphenyl]-5-(trifluoromethoxy)-1H-indole-2-carboxamide;triacetate is sourced from PubChem (CID 157235678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).