1-[[5-chloro-2-(2-chlorophenyl)quinolin-3-yl]methyl]-3-iodopyrazolo[3,4-d]pyrimidin-4-amine;1-[[5-chloro-2-(2-chlorophenyl)quinolin-3-yl]methyl]-3-(1-methylpyrazol-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine

C46H31Cl4IN14 — CID 159026092

About 1-[[5-chloro-2-(2-chlorophenyl)quinolin-3-yl]methyl]-3-iodopyrazolo[3,4-d]pyrimidin-4-amine;1-[[5-chloro-2-(2-chlorophenyl)quinolin-3-yl]methyl]-3-(1-methylpyrazol-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine

1-[[5-chloro-2-(2-chlorophenyl)quinolin-3-yl]methyl]-3-iodopyrazolo[3,4-d]pyrimidin-4-amine;1-[[5-chloro-2-(2-chlorophenyl)quinolin-3-yl]methyl]-3-(1-methylpyrazol-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 159026092) has the molecular formula C46H31Cl4IN14 and a molecular weight of 1048.57 g/mol. Its IUPAC name is 1-[[5-chloro-2-(2-chlorophenyl)quinolin-3-yl]methyl]-3-iodopyrazolo[3,4-d]pyrimidin-4-amine;1-[[5-chloro-2-(2-chlorophenyl)quinolin-3-yl]methyl]-3-(1-methylpyrazol-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

• Compound Name: 1-[[5-chloro-2-(2-chlorophenyl)quinolin-3-yl]methyl]-3-iodopyrazolo[3,4-d]pyrimidin-4-amine;1-[[5-chloro-2-(2-chlorophenyl)quinolin-3-yl]methyl]-3-(1-methylpyrazol-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine
• PubChem CID: 159026092
• Molecular Formula: C46H31Cl4IN14
• Molecular Weight: 1048.57 g/mol
• Exact Mass: 1046.07
• IUPAC Name: 1-[[5-chloro-2-(2-chlorophenyl)quinolin-3-yl]methyl]-3-iodopyrazolo[3,4-d]pyrimidin-4-amine;1-[[5-chloro-2-(2-chlorophenyl)quinolin-3-yl]methyl]-3-(1-methylpyrazol-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine
• SMILES: Cn1cc(-c2nn(Cc3cc4c(Cl)cccc4nc3-c3ccccc3Cl)c3ncnc(N)c23)cn1.Nc1ncnc2c1c(I)nn2Cc1cc2c(Cl)cccc2nc1-c1ccccc1Cl
• InChI: InChI=1S/C25H18Cl2N8.C21H13Cl2IN6/c1-34-11-15(10-31-34)23-21-24(28)29-13-30-25(21)35(33-23)12-14-9-17-19(27)7-4-8-20(17)32-22(14)16-5-2-3-6-18(16)26;22-14-5-2-1-4-12(14)18-11(8-13-15(23)6-3-7-16(13)28-18)9-30-21-17(19(24)29-30)20(25)26-10-27-21/h2-11,13H,12H2,1H3,(H2,28,29,30);1-8,10H,9H2,(H2,25,26,27)
• InChIKey: JUHKGEULAYIPTO-UHFFFAOYSA-N
• XLogP: 10.96
• TPSA: 182.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 7
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1048.57
LogP ≤ 5	10.96
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[[5-chloro-2-(2-chlorophenyl)quinolin-3-yl]methyl]-3-iodopyrazolo[3,4-d]pyrimidin-4-amine;1-[[5-chloro-2-(2-chlorophenyl)quinolin-3-yl]methyl]-3-(1-methylpyrazol-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine?

The IUPAC name of 1-[[5-chloro-2-(2-chlorophenyl)quinolin-3-yl]methyl]-3-iodopyrazolo[3,4-d]pyrimidin-4-amine;1-[[5-chloro-2-(2-chlorophenyl)quinolin-3-yl]methyl]-3-(1-methylpyrazol-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine (CID 159026092) is 1-[[5-chloro-2-(2-chlorophenyl)quinolin-3-yl]methyl]-3-iodopyrazolo[3,4-d]pyrimidin-4-amine;1-[[5-chloro-2-(2-chlorophenyl)quinolin-3-yl]methyl]-3-(1-methylpyrazol-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine.

What is the SMILES notation for 1-[[5-chloro-2-(2-chlorophenyl)quinolin-3-yl]methyl]-3-iodopyrazolo[3,4-d]pyrimidin-4-amine;1-[[5-chloro-2-(2-chlorophenyl)quinolin-3-yl]methyl]-3-(1-methylpyrazol-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine?

The canonical SMILES for 1-[[5-chloro-2-(2-chlorophenyl)quinolin-3-yl]methyl]-3-iodopyrazolo[3,4-d]pyrimidin-4-amine;1-[[5-chloro-2-(2-chlorophenyl)quinolin-3-yl]methyl]-3-(1-methylpyrazol-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine is Cn1cc(-c2nn(Cc3cc4c(Cl)cccc4nc3-c3ccccc3Cl)c3ncnc(N)c23)cn1.Nc1ncnc2c1c(I)nn2Cc1cc2c(Cl)cccc2nc1-c1ccccc1Cl.

What is the InChIKey of 1-[[5-chloro-2-(2-chlorophenyl)quinolin-3-yl]methyl]-3-iodopyrazolo[3,4-d]pyrimidin-4-amine;1-[[5-chloro-2-(2-chlorophenyl)quinolin-3-yl]methyl]-3-(1-methylpyrazol-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine?

The InChIKey is JUHKGEULAYIPTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18Cl2N8.C21H13Cl2IN6/c1-34-11-15(10-31-34)23-21-24(28)29-13-30-25(21)35(33-23)12-14-9-17-19(27)7-4-8-20(17)32-22(14)16-5-2-3-6-18(16)26;22-14-5-2-1-4-12(14)18-11(8-13-15(23)6-3-7-16(13)28-18)9-30-21-17(19(24)29-30)20(25)26-10-27-21/h2-11,13H,12H2,1H3,(H2,28,29,30);1-8,10H,9H2,(H2,25,26,27).

What are the key properties of 1-[[5-chloro-2-(2-chlorophenyl)quinolin-3-yl]methyl]-3-iodopyrazolo[3,4-d]pyrimidin-4-amine;1-[[5-chloro-2-(2-chlorophenyl)quinolin-3-yl]methyl]-3-(1-methylpyrazol-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine?

1-[[5-chloro-2-(2-chlorophenyl)quinolin-3-yl]methyl]-3-iodopyrazolo[3,4-d]pyrimidin-4-amine;1-[[5-chloro-2-(2-chlorophenyl)quinolin-3-yl]methyl]-3-(1-methylpyrazol-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 1048.57 g/mol, XLogP of 10.96, 7 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[5-chloro-2-(2-chlorophenyl)quinolin-3-yl]methyl]-3-iodopyrazolo[3,4-d]pyrimidin-4-amine;1-[[5-chloro-2-(2-chlorophenyl)quinolin-3-yl]methyl]-3-(1-methylpyrazol-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 159026092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).