1-[4-[3-[[4-amino-3-(1H-pyrazol-4-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-chloroisoquinolin-1-yl]piperazin-1-yl]ethanone;1-[(8-chloro-1-pyrrolidin-1-ylisoquinolin-3-yl)methyl]-3-(1H-pyrazol-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine;3-iodo-1-[[8-methyl-1-(4-methylpiperazin-1-yl)isoquinolin-3-yl]methyl]pyrazolo[3,4-b]pyridin-4-amine;3-iodo-1-[(8-methyl-1-propan-2-yloxyisoquinolin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine

C₈₇H₈₆Cl₂I₂N₃₂O₂ — CID 157071242

About 1-[4-[3-[[4-amino-3-(1H-pyrazol-4-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-chloroisoquinolin-1-yl]piperazin-1-yl]ethanone;1-[(8-chloro-1-pyrrolidin-1-ylisoquinolin-3-yl)methyl]-3-(1H-pyrazol-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine;3-iodo-1-[[8-methyl-1-(4-methylpiperazin-1-yl)isoquinolin-3-yl]methyl]pyrazolo[3,4-b]pyridin-4-amine;3-iodo-1-[(8-methyl-1-propan-2-yloxyisoquinolin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine

1-[4-[3-[[4-amino-3-(1H-pyrazol-4-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-chloroisoquinolin-1-yl]piperazin-1-yl]ethanone;1-[(8-chloro-1-pyrrolidin-1-ylisoquinolin-3-yl)methyl]-3-(1H-pyrazol-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine;3-iodo-1-[[8-methyl-1-(4-methylpiperazin-1-yl)isoquinolin-3-yl]methyl]pyrazolo[3,4-b]pyridin-4-amine;3-iodo-1-[(8-methyl-1-propan-2-yloxyisoquinolin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 157071242) has the molecular formula C₈₇H₈₆Cl₂I₂N₃₂O₂ and a molecular weight of 1936.58 g/mol. Its IUPAC name is 1-[4-[3-[[4-amino-3-(1H-pyrazol-4-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-chloroisoquinolin-1-yl]piperazin-1-yl]ethanone;1-[(8-chloro-1-pyrrolidin-1-ylisoquinolin-3-yl)methyl]-3-(1H-pyrazol-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine;3-iodo-1-[[8-methyl-1-(4-methylpiperazin-1-yl)isoquinolin-3-yl]methyl]pyrazolo[3,4-b]pyridin-4-amine;3-iodo-1-[(8-methyl-1-propan-2-yloxyisoquinolin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

• Compound Name: 1-[4-[3-[[4-amino-3-(1H-pyrazol-4-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-chloroisoquinolin-1-yl]piperazin-1-yl]ethanone;1-[(8-chloro-1-pyrrolidin-1-ylisoquinolin-3-yl)methyl]-3-(1H-pyrazol-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine;3-iodo-1-[[8-methyl-1-(4-methylpiperazin-1-yl)isoquinolin-3-yl]methyl]pyrazolo[3,4-b]pyridin-4-amine;3-iodo-1-[(8-methyl-1-propan-2-yloxyisoquinolin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine
• PubChem CID: 157071242
• Molecular Formula: C₈₇H₈₆Cl₂I₂N₃₂O₂
• Molecular Weight: 1936.58 g/mol
• Exact Mass: 1934.51
• IUPAC Name: 1-[4-[3-[[4-amino-3-(1H-pyrazol-4-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-chloroisoquinolin-1-yl]piperazin-1-yl]ethanone;1-[(8-chloro-1-pyrrolidin-1-ylisoquinolin-3-yl)methyl]-3-(1H-pyrazol-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine;3-iodo-1-[[8-methyl-1-(4-methylpiperazin-1-yl)isoquinolin-3-yl]methyl]pyrazolo[3,4-b]pyridin-4-amine;3-iodo-1-[(8-methyl-1-propan-2-yloxyisoquinolin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine
• SMILES: CC(=O)N1CCN(c2nc(Cn3nc(-c4cn[nH]c4)c4c(N)ncnc43)cc3cccc(Cl)c23)CC1.Cc1cccc2cc(Cn3nc(I)c4c(N)ccnc43)nc(N3CCN(C)CC3)c12.Cc1cccc2cc(Cn3nc(I)c4c(N)ncnc43)nc(OC(C)C)c12.Nc1ncnc2c1c(-c1cn[nH]c1)nn2Cc1cc2cccc(Cl)c2c(N2CCCC2)n1
• InChI: InChI=1S/C24H23ClN10O.C22H20ClN9.C22H24IN7.C19H19IN6O/c1-14(36)33-5-7-34(8-6-33)24-19-15(3-2-4-18(19)25)9-17(31-24)12-35-23-20(22(26)27-13-28-23)21(32-35)16-10-29-30-11-16;23-16-5-3-4-13-8-15(29-22(17(13)16)31-6-1-2-7-31)11-32-21-18(20(24)25-12-26-21)19(30-32)14-9-27-28-10-14;1-14-4-3-5-15-12-16(26-22(18(14)15)29-10-8-28(2)9-11-29)13-30-21-19(20(23)27-30)17(24)6-7-25-21;1-10(2)27-19-14-11(3)5-4-6-12(14)7-13(24-19)8-26-18-15(16(20)25-26)17(21)22-9-23-18/h2-4,9-11,13H,5-8,12H2,1H3,(H,29,30)(H2,26,27,28);3-5,8-10,12H,1-2,6-7,11H2,(H,27,28)(H2,24,25,26);3-7,12H,8-11,13H2,1-2H3,(H2,24,25);4-7,9-10H,8H2,1-3H3,(H2,21,22,23)
• InChIKey: ACLNBKSJAXBHET-UHFFFAOYSA-N
• XLogP: 13.35
• TPSA: 417.01 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 31
• Rotatable Bonds: 15
• Heavy Atoms: 125
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1936.58
LogP ≤ 5	13.35
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	31

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-[[4-amino-3-(1H-pyrazol-4-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-chloroisoquinolin-1-yl]piperazin-1-yl]ethanone;1-[(8-chloro-1-pyrrolidin-1-ylisoquinolin-3-yl)methyl]-3-(1H-pyrazol-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine;3-iodo-1-[[8-methyl-1-(4-methylpiperazin-1-yl)isoquinolin-3-yl]methyl]pyrazolo[3,4-b]pyridin-4-amine;3-iodo-1-[(8-methyl-1-propan-2-yloxyisoquinolin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine?

The IUPAC name of 1-[4-[3-[[4-amino-3-(1H-pyrazol-4-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-chloroisoquinolin-1-yl]piperazin-1-yl]ethanone;1-[(8-chloro-1-pyrrolidin-1-ylisoquinolin-3-yl)methyl]-3-(1H-pyrazol-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine;3-iodo-1-[[8-methyl-1-(4-methylpiperazin-1-yl)isoquinolin-3-yl]methyl]pyrazolo[3,4-b]pyridin-4-amine;3-iodo-1-[(8-methyl-1-propan-2-yloxyisoquinolin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine (CID 157071242) is 1-[4-[3-[[4-amino-3-(1H-pyrazol-4-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-chloroisoquinolin-1-yl]piperazin-1-yl]ethanone;1-[(8-chloro-1-pyrrolidin-1-ylisoquinolin-3-yl)methyl]-3-(1H-pyrazol-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine;3-iodo-1-[[8-methyl-1-(4-methylpiperazin-1-yl)isoquinolin-3-yl]methyl]pyrazolo[3,4-b]pyridin-4-amine;3-iodo-1-[(8-methyl-1-propan-2-yloxyisoquinolin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine.

What is the SMILES notation for 1-[4-[3-[[4-amino-3-(1H-pyrazol-4-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-chloroisoquinolin-1-yl]piperazin-1-yl]ethanone;1-[(8-chloro-1-pyrrolidin-1-ylisoquinolin-3-yl)methyl]-3-(1H-pyrazol-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine;3-iodo-1-[[8-methyl-1-(4-methylpiperazin-1-yl)isoquinolin-3-yl]methyl]pyrazolo[3,4-b]pyridin-4-amine;3-iodo-1-[(8-methyl-1-propan-2-yloxyisoquinolin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine?

The canonical SMILES for 1-[4-[3-[[4-amino-3-(1H-pyrazol-4-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-chloroisoquinolin-1-yl]piperazin-1-yl]ethanone;1-[(8-chloro-1-pyrrolidin-1-ylisoquinolin-3-yl)methyl]-3-(1H-pyrazol-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine;3-iodo-1-[[8-methyl-1-(4-methylpiperazin-1-yl)isoquinolin-3-yl]methyl]pyrazolo[3,4-b]pyridin-4-amine;3-iodo-1-[(8-methyl-1-propan-2-yloxyisoquinolin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine is CC(=O)N1CCN(c2nc(Cn3nc(-c4cn[nH]c4)c4c(N)ncnc43)cc3cccc(Cl)c23)CC1.Cc1cccc2cc(Cn3nc(I)c4c(N)ccnc43)nc(N3CCN(C)CC3)c12.Cc1cccc2cc(Cn3nc(I)c4c(N)ncnc43)nc(OC(C)C)c12.Nc1ncnc2c1c(-c1cn[nH]c1)nn2Cc1cc2cccc(Cl)c2c(N2CCCC2)n1.

What is the InChIKey of 1-[4-[3-[[4-amino-3-(1H-pyrazol-4-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-chloroisoquinolin-1-yl]piperazin-1-yl]ethanone;1-[(8-chloro-1-pyrrolidin-1-ylisoquinolin-3-yl)methyl]-3-(1H-pyrazol-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine;3-iodo-1-[[8-methyl-1-(4-methylpiperazin-1-yl)isoquinolin-3-yl]methyl]pyrazolo[3,4-b]pyridin-4-amine;3-iodo-1-[(8-methyl-1-propan-2-yloxyisoquinolin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine?

The InChIKey is ACLNBKSJAXBHET-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClN10O.C22H20ClN9.C22H24IN7.C19H19IN6O/c1-14(36)33-5-7-34(8-6-33)24-19-15(3-2-4-18(19)25)9-17(31-24)12-35-23-20(22(26)27-13-28-23)21(32-35)16-10-29-30-11-16;23-16-5-3-4-13-8-15(29-22(17(13)16)31-6-1-2-7-31)11-32-21-18(20(24)25-12-26-21)19(30-32)14-9-27-28-10-14;1-14-4-3-5-15-12-16(26-22(18(14)15)29-10-8-28(2)9-11-29)13-30-21-19(20(23)27-30)17(24)6-7-25-21;1-10(2)27-19-14-11(3)5-4-6-12(14)7-13(24-19)8-26-18-15(16(20)25-26)17(21)22-9-23-18/h2-4,9-11,13H,5-8,12H2,1H3,(H,29,30)(H2,26,27,28);3-5,8-10,12H,1-2,6-7,11H2,(H,27,28)(H2,24,25,26);3-7,12H,8-11,13H2,1-2H3,(H2,24,25);4-7,9-10H,8H2,1-3H3,(H2,21,22,23).

What are the key properties of 1-[4-[3-[[4-amino-3-(1H-pyrazol-4-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-chloroisoquinolin-1-yl]piperazin-1-yl]ethanone;1-[(8-chloro-1-pyrrolidin-1-ylisoquinolin-3-yl)methyl]-3-(1H-pyrazol-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine;3-iodo-1-[[8-methyl-1-(4-methylpiperazin-1-yl)isoquinolin-3-yl]methyl]pyrazolo[3,4-b]pyridin-4-amine;3-iodo-1-[(8-methyl-1-propan-2-yloxyisoquinolin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine?

1-[4-[3-[[4-amino-3-(1H-pyrazol-4-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-chloroisoquinolin-1-yl]piperazin-1-yl]ethanone;1-[(8-chloro-1-pyrrolidin-1-ylisoquinolin-3-yl)methyl]-3-(1H-pyrazol-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine;3-iodo-1-[[8-methyl-1-(4-methylpiperazin-1-yl)isoquinolin-3-yl]methyl]pyrazolo[3,4-b]pyridin-4-amine;3-iodo-1-[(8-methyl-1-propan-2-yloxyisoquinolin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 1936.58 g/mol, XLogP of 13.35, 15 rotatable bonds, 6 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[3-[[4-amino-3-(1H-pyrazol-4-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-chloroisoquinolin-1-yl]piperazin-1-yl]ethanone;1-[(8-chloro-1-pyrrolidin-1-ylisoquinolin-3-yl)methyl]-3-(1H-pyrazol-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine;3-iodo-1-[[8-methyl-1-(4-methylpiperazin-1-yl)isoquinolin-3-yl]methyl]pyrazolo[3,4-b]pyridin-4-amine;3-iodo-1-[(8-methyl-1-propan-2-yloxyisoquinolin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 157071242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 157071242 — identifiers, structure, computed properties (public domain)

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