N-[4-(4-amino-1-piperidin-1-ium-4-ylpyrazolo[3,4-d]pyrimidin-3-yl)-2-methoxyphenyl]-5-chloro-1H-indole-2-carboxamide;N-[4-(4-amino-1-piperidin-1-ium-4-ylpyrazolo[3,4-d]pyrimidin-3-yl)-2-methoxyphenyl]-6-chloro-1H-indole-2-carboxamide;N-[4-(4-amino-1-piperidin-1-ium-4-ylpyrazolo[3,4-d]pyrimidin-3-yl)-2-methoxyphenyl]-6-methoxy-1H-indole-2-carboxamide;triacetate

C85H90Cl2N24O13 — CID 157195762

IUPACN-[4-(4-amino-1-piperidin-1-ium-4-ylpyrazolo[3,4-d]pyrimidin-3-yl)-2-methoxyphenyl]-5-chloro-1H-indole-2-carboxamide;N-[4-(4-amino-1-piperidin-1-ium-4-ylpyrazolo[3,4-d]pyrimidin-3-yl)-2-methoxyphenyl]-6-chloro-1H-indole-2-carboxamide;N-[4-(4-amino-1-piperidin-1-ium-4-ylpyrazolo[3,4-d]pyrimidin-3-yl)-2-methoxyphenyl]-6-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)c1cc2cc(Cl)ccc2[nH]1.COc1cc(-c2nn(C3CC[NH2+]CC3)c3ncnc(N)c23)ccc1NC(=O)c1cc2ccc(Cl)cc2[nH]1.COc1ccc2cc(C(=O)Nc3ccc(-c4nn(C5CC[NH2+]CC5)c5ncnc(N)c45)cc3OC)[nH]c2c1
InChIInChI=1S/C27H28N8O3.2C26H25ClN8O2.3C2H4O2/c1-37-18-5-3-15-11-21(32-20(15)13-18)27(36)33-19-6-4-16(12-22(19)38-2)24-23-25(28)30-14-31-26(23)35(34-24)17-7-9-29-10-8-17;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;1-37-21-11-15(3-5-18(21)33-26(36)20-10-14-2-4-16(27)12-19(14)32-20)23-22-24(28)30-13-31-25(22)35(34-23)17-6-8-29-9-7-17;3*1-2(3)4/h3-6,11-14,17,29,32H,7-10H2,1-2H3,(H,33,36)(H2,28,30,31);2*2-5,10-13,17,29,32H,6-9H2,1H3,(H,33,36)(H2,28,30,31);3*1H3,(H,3,4)
InChIKeyCABFKVHEUDLGTK-UHFFFAOYSA-N
MW1726.72 g/mol
LogP5.73
Rot. Bonds16

About N-[4-(4-amino-1-piperidin-1-ium-4-ylpyrazolo[3,4-d]pyrimidin-3-yl)-2-methoxyphenyl]-5-chloro-1H-indole-2-carboxamide;N-[4-(4-amino-1-piperidin-1-ium-4-ylpyrazolo[3,4-d]pyrimidin-3-yl)-2-methoxyphenyl]-6-chloro-1H-indole-2-carboxamide;N-[4-(4-amino-1-piperidin-1-ium-4-ylpyrazolo[3,4-d]pyrimidin-3-yl)-2-methoxyphenyl]-6-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-chloro-1H-indole-2-carboxamide;N-[4-(4-amino-1-piperidin-1-ium-4-ylpyrazolo[3,4-d]pyrimidin-3-yl)-2-methoxyphenyl]-6-chloro-1H-indole-2-carboxamide;N-[4-(4-amino-1-piperidin-1-ium-4-ylpyrazolo[3,4-d]pyrimidin-3-yl)-2-methoxyphenyl]-6-methoxy-1H-indole-2-carboxamide;triacetate (PubChem CID 157195762) has the molecular formula C85H90Cl2N24O13 and a molecular weight of 1726.72 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-chloro-1H-indole-2-carboxamide;N-[4-(4-amino-1-piperidin-1-ium-4-ylpyrazolo[3,4-d]pyrimidin-3-yl)-2-methoxyphenyl]-6-chloro-1H-indole-2-carboxamide;N-[4-(4-amino-1-piperidin-1-ium-4-ylpyrazolo[3,4-d]pyrimidin-3-yl)-2-methoxyphenyl]-6-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-chloro-1H-indole-2-carboxamide;N-[4-(4-amino-1-piperidin-1-ium-4-ylpyrazolo[3,4-d]pyrimidin-3-yl)-2-methoxyphenyl]-6-chloro-1H-indole-2-carboxamide;N-[4-(4-amino-1-piperidin-1-ium-4-ylpyrazolo[3,4-d]pyrimidin-3-yl)-2-methoxyphenyl]-6-methoxy-1H-indole-2-carboxamide;triacetate
PubChem CID157195762
Molecular FormulaC85H90Cl2N24O13
Molecular Weight1726.72 g/mol
Exact Mass1724.65
IUPAC NameN-[4-(4-amino-1-piperidin-1-ium-4-ylpyrazolo[3,4-d]pyrimidin-3-yl)-2-methoxyphenyl]-5-chloro-1H-indole-2-carboxamide;N-[4-(4-amino-1-piperidin-1-ium-4-ylpyrazolo[3,4-d]pyrimidin-3-yl)-2-methoxyphenyl]-6-chloro-1H-indole-2-carboxamide;N-[4-(4-amino-1-piperidin-1-ium-4-ylpyrazolo[3,4-d]pyrimidin-3-yl)-2-methoxyphenyl]-6-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)c1cc2cc(Cl)ccc2[nH]1.COc1cc(-c2nn(C3CC[NH2+]CC3)c3ncnc(N)c23)ccc1NC(=O)c1cc2ccc(Cl)cc2[nH]1.COc1ccc2cc(C(=O)Nc3ccc(-c4nn(C5CC[NH2+]CC5)c5ncnc(N)c45)cc3OC)[nH]c2c1
InChIInChI=1S/C27H28N8O3.2C26H25ClN8O2.3C2H4O2/c1-37-18-5-3-15-11-21(32-20(15)13-18)27(36)33-19-6-4-16(12-22(19)38-2)24-23-25(28)30-14-31-26(23)35(34-24)17-7-9-29-10-8-17;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;1-37-21-11-15(3-5-18(21)33-26(36)20-10-14-2-4-16(27)12-19(14)32-20)23-22-24(28)30-13-31-25(22)35(34-23)17-6-8-29-9-7-17;3*1-2(3)4/h3-6,11-14,17,29,32H,7-10H2,1-2H3,(H,33,36)(H2,28,30,31);2*2-5,10-13,17,29,32H,6-9H2,1H3,(H,33,36)(H2,28,30,31);3*1H3,(H,3,4)
InChIKeyCABFKVHEUDLGTK-UHFFFAOYSA-N
XLogP5.73
TPSA550.67 Ų
H-Bond Donors12
H-Bond Acceptors28
Rotatable Bonds16
Heavy Atoms124
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001726.72
LogP ≤ 55.73
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-chloro-1H-indole-2-carboxamide;N-[4-(4-amino-1-piperidin-1-ium-4-ylpyrazolo[3,4-d]pyrimidin-3-yl)-2-methoxyphenyl]-6-chloro-1H-indole-2-carboxamide;N-[4-(4-amino-1-piperidin-1-ium-4-ylpyrazolo[3,4-d]pyrimidin-3-yl)-2-methoxyphenyl]-6-methoxy-1H-indole-2-carboxamide;triacetate with MolForge

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Related Compounds

N-(4-(4-amino-1-(1-(tetrahydro-2H-pyran-4-yl)piperidin-4-yl)-1H-pyrazolo[3,4-d]pyrimidin-3-yl)-2-methoxyphenyl)-5-chloro-1-methyl-1H-indole-2-carboxamide
CID 44406079
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
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
4-[[5-(3-chlorophenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-N-(2-hydroxycyclohexyl)benzamide;[4-[[5-(3-chlorophenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]phenyl]-(4-hydroxypiperidin-1-yl)methanone;N,N-dimethyl-4-[[5-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzamide;4-[[5-(3-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-N-methylbenzamide;4-[[5-(3-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-N-(2-morpholin-4-ylethyl)benzamide;4-[[5-(3-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-N-(piperidin-4-ylmethyl)benzamide
CID 158401161
N-[4-(4-amino-1-piperidin-1-ium-4-ylpyrazolo[3,4-d]pyrimidin-3-yl)-2-methoxyphenyl]-5-chloro-1H-indole-2-carboxamide
CID 20817365
N-[4-(4-amino-1-piperidin-4-ylpyrazolo[3,4-d]pyrimidin-3-yl)-2-methoxyphenyl]-5-chloro-1H-indole-2-carboxamide
CID 20817366
N-[4-(4-amino-1-piperidin-1-ium-4-ylpyrazolo[3,4-d]pyrimidin-3-yl)-2-methoxyphenyl]-6-chloro-1H-indole-2-carboxamide
CID 20817381
N-[4-(4-amino-1-piperidin-4-ylpyrazolo[3,4-d]pyrimidin-3-yl)-2-methoxyphenyl]-6-chloro-1H-indole-2-carboxamide
CID 20817382
N-[4-(4-amino-1-piperidin-1-ium-4-ylpyrazolo[3,4-d]pyrimidin-3-yl)-2-methoxyphenyl]-6-methoxy-1H-indole-2-carboxamide
CID 20817383
N-[4-(4-amino-1-piperidin-4-ylpyrazolo[3,4-d]pyrimidin-3-yl)-2-methoxyphenyl]-6-methoxy-1H-indole-2-carboxamide
CID 20817384
N-[4-[4-amino-1-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]-1H-indole-2-carboxamide
CID 88079706
N-[4-[4-amino-1-[1-[(5-methyl-1H-pyrazol-4-yl)methyl]piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]-1-methylpyrrolo[3,2-c]pyridine-2-carboxamide
CID 157080918

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-chloro-1H-indole-2-carboxamide;N-[4-(4-amino-1-piperidin-1-ium-4-ylpyrazolo[3,4-d]pyrimidin-3-yl)-2-methoxyphenyl]-6-chloro-1H-indole-2-carboxamide;N-[4-(4-amino-1-piperidin-1-ium-4-ylpyrazolo[3,4-d]pyrimidin-3-yl)-2-methoxyphenyl]-6-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-chloro-1H-indole-2-carboxamide;N-[4-(4-amino-1-piperidin-1-ium-4-ylpyrazolo[3,4-d]pyrimidin-3-yl)-2-methoxyphenyl]-6-chloro-1H-indole-2-carboxamide;N-[4-(4-amino-1-piperidin-1-ium-4-ylpyrazolo[3,4-d]pyrimidin-3-yl)-2-methoxyphenyl]-6-methoxy-1H-indole-2-carboxamide;triacetate (CID 157195762) is N-[4-(4-amino-1-piperidin-1-ium-4-ylpyrazolo[3,4-d]pyrimidin-3-yl)-2-methoxyphenyl]-5-chloro-1H-indole-2-carboxamide;N-[4-(4-amino-1-piperidin-1-ium-4-ylpyrazolo[3,4-d]pyrimidin-3-yl)-2-methoxyphenyl]-6-chloro-1H-indole-2-carboxamide;N-[4-(4-amino-1-piperidin-1-ium-4-ylpyrazolo[3,4-d]pyrimidin-3-yl)-2-methoxyphenyl]-6-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-chloro-1H-indole-2-carboxamide;N-[4-(4-amino-1-piperidin-1-ium-4-ylpyrazolo[3,4-d]pyrimidin-3-yl)-2-methoxyphenyl]-6-chloro-1H-indole-2-carboxamide;N-[4-(4-amino-1-piperidin-1-ium-4-ylpyrazolo[3,4-d]pyrimidin-3-yl)-2-methoxyphenyl]-6-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-chloro-1H-indole-2-carboxamide;N-[4-(4-amino-1-piperidin-1-ium-4-ylpyrazolo[3,4-d]pyrimidin-3-yl)-2-methoxyphenyl]-6-chloro-1H-indole-2-carboxamide;N-[4-(4-amino-1-piperidin-1-ium-4-ylpyrazolo[3,4-d]pyrimidin-3-yl)-2-methoxyphenyl]-6-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)c1cc2cc(Cl)ccc2[nH]1.COc1cc(-c2nn(C3CC[NH2+]CC3)c3ncnc(N)c23)ccc1NC(=O)c1cc2ccc(Cl)cc2[nH]1.COc1ccc2cc(C(=O)Nc3ccc(-c4nn(C5CC[NH2+]CC5)c5ncnc(N)c45)cc3OC)[nH]c2c1.
What is the InChIKey of N-[4-(4-amino-1-piperidin-1-ium-4-ylpyrazolo[3,4-d]pyrimidin-3-yl)-2-methoxyphenyl]-5-chloro-1H-indole-2-carboxamide;N-[4-(4-amino-1-piperidin-1-ium-4-ylpyrazolo[3,4-d]pyrimidin-3-yl)-2-methoxyphenyl]-6-chloro-1H-indole-2-carboxamide;N-[4-(4-amino-1-piperidin-1-ium-4-ylpyrazolo[3,4-d]pyrimidin-3-yl)-2-methoxyphenyl]-6-methoxy-1H-indole-2-carboxamide;triacetate?
The InChIKey is CABFKVHEUDLGTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N8O3.2C26H25ClN8O2.3C2H4O2/c1-37-18-5-3-15-11-21(32-20(15)13-18)27(36)33-19-6-4-16(12-22(19)38-2)24-23-25(28)30-14-31-26(23)35(34-24)17-7-9-29-10-8-17;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;1-37-21-11-15(3-5-18(21)33-26(36)20-10-14-2-4-16(27)12-19(14)32-20)23-22-24(28)30-13-31-25(22)35(34-23)17-6-8-29-9-7-17;3*1-2(3)4/h3-6,11-14,17,29,32H,7-10H2,1-2H3,(H,33,36)(H2,28,30,31);2*2-5,10-13,17,29,32H,6-9H2,1H3,(H,33,36)(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-chloro-1H-indole-2-carboxamide;N-[4-(4-amino-1-piperidin-1-ium-4-ylpyrazolo[3,4-d]pyrimidin-3-yl)-2-methoxyphenyl]-6-chloro-1H-indole-2-carboxamide;N-[4-(4-amino-1-piperidin-1-ium-4-ylpyrazolo[3,4-d]pyrimidin-3-yl)-2-methoxyphenyl]-6-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-chloro-1H-indole-2-carboxamide;N-[4-(4-amino-1-piperidin-1-ium-4-ylpyrazolo[3,4-d]pyrimidin-3-yl)-2-methoxyphenyl]-6-chloro-1H-indole-2-carboxamide;N-[4-(4-amino-1-piperidin-1-ium-4-ylpyrazolo[3,4-d]pyrimidin-3-yl)-2-methoxyphenyl]-6-methoxy-1H-indole-2-carboxamide;triacetate has a molecular weight of 1726.72 g/mol, XLogP of 5.73, 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-chloro-1H-indole-2-carboxamide;N-[4-(4-amino-1-piperidin-1-ium-4-ylpyrazolo[3,4-d]pyrimidin-3-yl)-2-methoxyphenyl]-6-chloro-1H-indole-2-carboxamide;N-[4-(4-amino-1-piperidin-1-ium-4-ylpyrazolo[3,4-d]pyrimidin-3-yl)-2-methoxyphenyl]-6-methoxy-1H-indole-2-carboxamide;triacetate is sourced from PubChem (CID 157195762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).