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

C85H91FN24O13 — CID 158796194

IUPACN-[4-(4-amino-1-piperidin-1-ium-4-ylpyrazolo[3,4-d]pyrimidin-3-yl)-2-methoxyphenyl]-5-fluoro-1H-indole-2-carboxamide;N-[4-(4-amino-1-piperidin-1-ium-4-ylpyrazolo[3,4-d]pyrimidin-3-yl)-2-methoxyphenyl]-1H-indole-2-carboxamide;N-[4-(4-amino-1-piperidin-1-ium-4-ylpyrazolo[3,4-d]pyrimidin-3-yl)-2-methoxyphenyl]-4-methoxy-1H-indole-2-carboxamide;triacetate
SMILESCC(=O)[O-].CC(=O)[O-].CC(=O)[O-].COc1cc(-c2nn(C3CC[NH2+]CC3)c3ncnc(N)c23)ccc1NC(=O)c1cc2c(OC)cccc2[nH]1.COc1cc(-c2nn(C3CC[NH2+]CC3)c3ncnc(N)c23)ccc1NC(=O)c1cc2cc(F)ccc2[nH]1.COc1cc(-c2nn(C3CC[NH2+]CC3)c3ncnc(N)c23)ccc1NC(=O)c1cc2ccccc2[nH]1
InChIInChI=1S/C27H28N8O3.C26H25FN8O2.C26H26N8O2.3C2H4O2/c1-37-21-5-3-4-18-17(21)13-20(32-18)27(36)33-19-7-6-15(12-22(19)38-2)24-23-25(28)30-14-31-26(23)35(34-24)16-8-10-29-11-9-16;1-37-21-12-14(2-4-19(21)33-26(36)20-11-15-10-16(27)3-5-18(15)32-20)23-22-24(28)30-13-31-25(22)35(34-23)17-6-8-29-9-7-17;1-36-21-13-16(6-7-19(21)32-26(35)20-12-15-4-2-3-5-18(15)31-20)23-22-24(27)29-14-30-25(22)34(33-23)17-8-10-28-11-9-17;3*1-2(3)4/h3-7,12-14,16,29,32H,8-11H2,1-2H3,(H,33,36)(H2,28,30,31);2-5,10-13,17,29,32H,6-9H2,1H3,(H,33,36)(H2,28,30,31);2-7,12-14,17,28,31H,8-11H2,1H3,(H,32,35)(H2,27,29,30);3*1H3,(H,3,4)
InChIKeyOZJKXNWGHBOCKH-UHFFFAOYSA-N
MW1675.82 g/mol
LogP4.56
Rot. Bonds16

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

N-[4-(4-amino-1-piperidin-1-ium-4-ylpyrazolo[3,4-d]pyrimidin-3-yl)-2-methoxyphenyl]-5-fluoro-1H-indole-2-carboxamide;N-[4-(4-amino-1-piperidin-1-ium-4-ylpyrazolo[3,4-d]pyrimidin-3-yl)-2-methoxyphenyl]-1H-indole-2-carboxamide;N-[4-(4-amino-1-piperidin-1-ium-4-ylpyrazolo[3,4-d]pyrimidin-3-yl)-2-methoxyphenyl]-4-methoxy-1H-indole-2-carboxamide;triacetate (PubChem CID 158796194) has the molecular formula C85H91FN24O13 and a molecular weight of 1675.82 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-fluoro-1H-indole-2-carboxamide;N-[4-(4-amino-1-piperidin-1-ium-4-ylpyrazolo[3,4-d]pyrimidin-3-yl)-2-methoxyphenyl]-1H-indole-2-carboxamide;N-[4-(4-amino-1-piperidin-1-ium-4-ylpyrazolo[3,4-d]pyrimidin-3-yl)-2-methoxyphenyl]-4-methoxy-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-fluoro-1H-indole-2-carboxamide;N-[4-(4-amino-1-piperidin-1-ium-4-ylpyrazolo[3,4-d]pyrimidin-3-yl)-2-methoxyphenyl]-1H-indole-2-carboxamide;N-[4-(4-amino-1-piperidin-1-ium-4-ylpyrazolo[3,4-d]pyrimidin-3-yl)-2-methoxyphenyl]-4-methoxy-1H-indole-2-carboxamide;triacetate
PubChem CID158796194
Molecular FormulaC85H91FN24O13
Molecular Weight1675.82 g/mol
Exact Mass1674.72
IUPAC NameN-[4-(4-amino-1-piperidin-1-ium-4-ylpyrazolo[3,4-d]pyrimidin-3-yl)-2-methoxyphenyl]-5-fluoro-1H-indole-2-carboxamide;N-[4-(4-amino-1-piperidin-1-ium-4-ylpyrazolo[3,4-d]pyrimidin-3-yl)-2-methoxyphenyl]-1H-indole-2-carboxamide;N-[4-(4-amino-1-piperidin-1-ium-4-ylpyrazolo[3,4-d]pyrimidin-3-yl)-2-methoxyphenyl]-4-methoxy-1H-indole-2-carboxamide;triacetate
SMILESCC(=O)[O-].CC(=O)[O-].CC(=O)[O-].COc1cc(-c2nn(C3CC[NH2+]CC3)c3ncnc(N)c23)ccc1NC(=O)c1cc2c(OC)cccc2[nH]1.COc1cc(-c2nn(C3CC[NH2+]CC3)c3ncnc(N)c23)ccc1NC(=O)c1cc2cc(F)ccc2[nH]1.COc1cc(-c2nn(C3CC[NH2+]CC3)c3ncnc(N)c23)ccc1NC(=O)c1cc2ccccc2[nH]1
InChIInChI=1S/C27H28N8O3.C26H25FN8O2.C26H26N8O2.3C2H4O2/c1-37-21-5-3-4-18-17(21)13-20(32-18)27(36)33-19-7-6-15(12-22(19)38-2)24-23-25(28)30-14-31-26(23)35(34-24)16-8-10-29-11-9-16;1-37-21-12-14(2-4-19(21)33-26(36)20-11-15-10-16(27)3-5-18(15)32-20)23-22-24(28)30-13-31-25(22)35(34-23)17-6-8-29-9-7-17;1-36-21-13-16(6-7-19(21)32-26(35)20-12-15-4-2-3-5-18(15)31-20)23-22-24(27)29-14-30-25(22)34(33-23)17-8-10-28-11-9-17;3*1-2(3)4/h3-7,12-14,16,29,32H,8-11H2,1-2H3,(H,33,36)(H2,28,30,31);2-5,10-13,17,29,32H,6-9H2,1H3,(H,33,36)(H2,28,30,31);2-7,12-14,17,28,31H,8-11H2,1H3,(H,32,35)(H2,27,29,30);3*1H3,(H,3,4)
InChIKeyOZJKXNWGHBOCKH-UHFFFAOYSA-N
XLogP4.56
TPSA550.67 Ų
H-Bond Donors12
H-Bond Acceptors28
Rotatable Bonds16
Heavy Atoms123
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001675.82
LogP ≤ 54.56
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1028

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

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Related Compounds

N-[4-(4-amino-1-piperidin-1-ium-4-ylpyrazolo[3,4-d]pyrimidin-3-yl)-2-methoxyphenyl]-4-phenylmethoxy-1H-indole-2-carboxamide
CID 20817353
N-[4-(4-amino-1-piperidin-1-ium-4-ylpyrazolo[3,4-d]pyrimidin-3-yl)-2-methoxyphenyl]-5-[dihydroxy(methyl)-λ4-sulfanyl]-1H-indole-2-carboxamide
CID 59918186
N-[4-(4-amino-1-piperidin-1-ium-4-ylpyrazolo[3,4-d]pyrimidin-3-yl)-2-methoxyphenyl]-7-nitro-1H-indole-2-carboxamide
CID 20817387
N-[4-(4-amino-1-piperidin-4-ylpyrazolo[3,4-d]pyrimidin-3-yl)-2-methoxyphenyl]-4-phenylmethoxy-1H-indole-2-carboxamide
CID 20817354
N-[4-(4-amino-1-piperidin-4-ylpyrazolo[3,4-d]pyrimidin-3-yl)-2-methoxyphenyl]-2,4-difluorobenzamide
CID 22346979
N-[4-(4-amino-1-piperidin-4-ylpyrazolo[3,4-d]pyrimidin-3-yl)-2-methoxyphenyl]-1H-indole-6-carboxamide
CID 20817348
N-[4-[4-amino-1-(1-methylpiperidin-4-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]-1-methylindole-2-carboxamide
CID 22347232
acetic acid;N-[4-(4-amino-1-piperidin-4-ylpyrazolo[3,4-d]pyrimidin-3-yl)-2-methoxyphenyl]-2-methylbenzamide
CID 159666405
N-[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]benzamide
CID 6539956
acetic acid;N-[4-(4-amino-1-piperidin-4-ylpyrazolo[3,4-d]pyrimidin-3-yl)-2-methoxyphenyl]furan-2-carboxamide
CID 22347372
N-[4-[4-amino-1-[1-[(2-fluorophenyl)methyl]piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]-2-fluoro-4-(trifluoromethyl)benzamide
CID 20817313
N-[4-(4-amino-1-piperidin-4-ylpyrazolo[3,4-d]pyrimidin-3-yl)-2-methoxyphenyl]-1,2-oxazole-5-carboxamide
CID 22347301

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-fluoro-1H-indole-2-carboxamide;N-[4-(4-amino-1-piperidin-1-ium-4-ylpyrazolo[3,4-d]pyrimidin-3-yl)-2-methoxyphenyl]-1H-indole-2-carboxamide;N-[4-(4-amino-1-piperidin-1-ium-4-ylpyrazolo[3,4-d]pyrimidin-3-yl)-2-methoxyphenyl]-4-methoxy-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-fluoro-1H-indole-2-carboxamide;N-[4-(4-amino-1-piperidin-1-ium-4-ylpyrazolo[3,4-d]pyrimidin-3-yl)-2-methoxyphenyl]-1H-indole-2-carboxamide;N-[4-(4-amino-1-piperidin-1-ium-4-ylpyrazolo[3,4-d]pyrimidin-3-yl)-2-methoxyphenyl]-4-methoxy-1H-indole-2-carboxamide;triacetate (CID 158796194) is N-[4-(4-amino-1-piperidin-1-ium-4-ylpyrazolo[3,4-d]pyrimidin-3-yl)-2-methoxyphenyl]-5-fluoro-1H-indole-2-carboxamide;N-[4-(4-amino-1-piperidin-1-ium-4-ylpyrazolo[3,4-d]pyrimidin-3-yl)-2-methoxyphenyl]-1H-indole-2-carboxamide;N-[4-(4-amino-1-piperidin-1-ium-4-ylpyrazolo[3,4-d]pyrimidin-3-yl)-2-methoxyphenyl]-4-methoxy-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-fluoro-1H-indole-2-carboxamide;N-[4-(4-amino-1-piperidin-1-ium-4-ylpyrazolo[3,4-d]pyrimidin-3-yl)-2-methoxyphenyl]-1H-indole-2-carboxamide;N-[4-(4-amino-1-piperidin-1-ium-4-ylpyrazolo[3,4-d]pyrimidin-3-yl)-2-methoxyphenyl]-4-methoxy-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-fluoro-1H-indole-2-carboxamide;N-[4-(4-amino-1-piperidin-1-ium-4-ylpyrazolo[3,4-d]pyrimidin-3-yl)-2-methoxyphenyl]-1H-indole-2-carboxamide;N-[4-(4-amino-1-piperidin-1-ium-4-ylpyrazolo[3,4-d]pyrimidin-3-yl)-2-methoxyphenyl]-4-methoxy-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)c1cc2c(OC)cccc2[nH]1.COc1cc(-c2nn(C3CC[NH2+]CC3)c3ncnc(N)c23)ccc1NC(=O)c1cc2cc(F)ccc2[nH]1.COc1cc(-c2nn(C3CC[NH2+]CC3)c3ncnc(N)c23)ccc1NC(=O)c1cc2ccccc2[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-fluoro-1H-indole-2-carboxamide;N-[4-(4-amino-1-piperidin-1-ium-4-ylpyrazolo[3,4-d]pyrimidin-3-yl)-2-methoxyphenyl]-1H-indole-2-carboxamide;N-[4-(4-amino-1-piperidin-1-ium-4-ylpyrazolo[3,4-d]pyrimidin-3-yl)-2-methoxyphenyl]-4-methoxy-1H-indole-2-carboxamide;triacetate?
The InChIKey is OZJKXNWGHBOCKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N8O3.C26H25FN8O2.C26H26N8O2.3C2H4O2/c1-37-21-5-3-4-18-17(21)13-20(32-18)27(36)33-19-7-6-15(12-22(19)38-2)24-23-25(28)30-14-31-26(23)35(34-24)16-8-10-29-11-9-16;1-37-21-12-14(2-4-19(21)33-26(36)20-11-15-10-16(27)3-5-18(15)32-20)23-22-24(28)30-13-31-25(22)35(34-23)17-6-8-29-9-7-17;1-36-21-13-16(6-7-19(21)32-26(35)20-12-15-4-2-3-5-18(15)31-20)23-22-24(27)29-14-30-25(22)34(33-23)17-8-10-28-11-9-17;3*1-2(3)4/h3-7,12-14,16,29,32H,8-11H2,1-2H3,(H,33,36)(H2,28,30,31);2-5,10-13,17,29,32H,6-9H2,1H3,(H,33,36)(H2,28,30,31);2-7,12-14,17,28,31H,8-11H2,1H3,(H,32,35)(H2,27,29,30);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-fluoro-1H-indole-2-carboxamide;N-[4-(4-amino-1-piperidin-1-ium-4-ylpyrazolo[3,4-d]pyrimidin-3-yl)-2-methoxyphenyl]-1H-indole-2-carboxamide;N-[4-(4-amino-1-piperidin-1-ium-4-ylpyrazolo[3,4-d]pyrimidin-3-yl)-2-methoxyphenyl]-4-methoxy-1H-indole-2-carboxamide;triacetate?
N-[4-(4-amino-1-piperidin-1-ium-4-ylpyrazolo[3,4-d]pyrimidin-3-yl)-2-methoxyphenyl]-5-fluoro-1H-indole-2-carboxamide;N-[4-(4-amino-1-piperidin-1-ium-4-ylpyrazolo[3,4-d]pyrimidin-3-yl)-2-methoxyphenyl]-1H-indole-2-carboxamide;N-[4-(4-amino-1-piperidin-1-ium-4-ylpyrazolo[3,4-d]pyrimidin-3-yl)-2-methoxyphenyl]-4-methoxy-1H-indole-2-carboxamide;triacetate has a molecular weight of 1675.82 g/mol, XLogP of 4.56, 16 rotatable bonds, 12 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-fluoro-1H-indole-2-carboxamide;N-[4-(4-amino-1-piperidin-1-ium-4-ylpyrazolo[3,4-d]pyrimidin-3-yl)-2-methoxyphenyl]-1H-indole-2-carboxamide;N-[4-(4-amino-1-piperidin-1-ium-4-ylpyrazolo[3,4-d]pyrimidin-3-yl)-2-methoxyphenyl]-4-methoxy-1H-indole-2-carboxamide;triacetate is sourced from PubChem (CID 158796194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).