2-[4-[4-amino-3-[1-[(2-chlorophenyl)methyl]indol-5-yl]pyrazolo[3,4-d]pyrimidin-1-yl]-1-piperidin-4-ylpiperidin-1-ium-1-yl]ethanol

C32H38ClN8O+ — CID 69265704

About 2-[4-[4-amino-3-[1-[(2-chlorophenyl)methyl]indol-5-yl]pyrazolo[3,4-d]pyrimidin-1-yl]-1-piperidin-4-ylpiperidin-1-ium-1-yl]ethanol

2-[4-[4-amino-3-[1-[(2-chlorophenyl)methyl]indol-5-yl]pyrazolo[3,4-d]pyrimidin-1-yl]-1-piperidin-4-ylpiperidin-1-ium-1-yl]ethanol (PubChem CID 69265704) has the molecular formula C32H38ClN8O+ and a molecular weight of 586.16 g/mol. Its IUPAC name is 2-[4-[4-amino-3-[1-[(2-chlorophenyl)methyl]indol-5-yl]pyrazolo[3,4-d]pyrimidin-1-yl]-1-piperidin-4-ylpiperidin-1-ium-1-yl]ethanol.

Molecular Properties

• Compound Name: 2-[4-[4-amino-3-[1-[(2-chlorophenyl)methyl]indol-5-yl]pyrazolo[3,4-d]pyrimidin-1-yl]-1-piperidin-4-ylpiperidin-1-ium-1-yl]ethanol
• PubChem CID: 69265704
• Molecular Formula: C32H38ClN8O+
• Molecular Weight: 586.16 g/mol
• Exact Mass: 585.29
• IUPAC Name: 2-[4-[4-amino-3-[1-[(2-chlorophenyl)methyl]indol-5-yl]pyrazolo[3,4-d]pyrimidin-1-yl]-1-piperidin-4-ylpiperidin-1-ium-1-yl]ethanol
• SMILES: Nc1ncnc2c1c(-c1ccc3c(ccn3Cc3ccccc3Cl)c1)nn2C1CC[N+](CCO)(C2CCNCC2)CC1
• InChI: InChI=1S/C32H38ClN8O/c33-27-4-2-1-3-24(27)20-39-14-9-22-19-23(5-6-28(22)39)30-29-31(34)36-21-37-32(29)40(38-30)25-10-15-41(16-11-25,17-18-42)26-7-12-35-13-8-26/h1-6,9,14,19,21,25-26,35,42H,7-8,10-13,15-18,20H2,(H2,34,36,37)/q+1
• InChIKey: WKPMCPOUQHOSNM-UHFFFAOYSA-N
• XLogP: 4.63
• TPSA: 106.81 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	586.16
LogP ≤ 5	4.63
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-amino-3-[1-[(2-chlorophenyl)methyl]indol-5-yl]pyrazolo[3,4-d]pyrimidin-1-yl]-1-piperidin-4-ylpiperidin-1-ium-1-yl]ethanol?

The IUPAC name of 2-[4-[4-amino-3-[1-[(2-chlorophenyl)methyl]indol-5-yl]pyrazolo[3,4-d]pyrimidin-1-yl]-1-piperidin-4-ylpiperidin-1-ium-1-yl]ethanol (CID 69265704) is 2-[4-[4-amino-3-[1-[(2-chlorophenyl)methyl]indol-5-yl]pyrazolo[3,4-d]pyrimidin-1-yl]-1-piperidin-4-ylpiperidin-1-ium-1-yl]ethanol.

What is the SMILES notation for 2-[4-[4-amino-3-[1-[(2-chlorophenyl)methyl]indol-5-yl]pyrazolo[3,4-d]pyrimidin-1-yl]-1-piperidin-4-ylpiperidin-1-ium-1-yl]ethanol?

The canonical SMILES for 2-[4-[4-amino-3-[1-[(2-chlorophenyl)methyl]indol-5-yl]pyrazolo[3,4-d]pyrimidin-1-yl]-1-piperidin-4-ylpiperidin-1-ium-1-yl]ethanol is Nc1ncnc2c1c(-c1ccc3c(ccn3Cc3ccccc3Cl)c1)nn2C1CC[N+](CCO)(C2CCNCC2)CC1.

What is the InChIKey of 2-[4-[4-amino-3-[1-[(2-chlorophenyl)methyl]indol-5-yl]pyrazolo[3,4-d]pyrimidin-1-yl]-1-piperidin-4-ylpiperidin-1-ium-1-yl]ethanol?

The InChIKey is WKPMCPOUQHOSNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38ClN8O/c33-27-4-2-1-3-24(27)20-39-14-9-22-19-23(5-6-28(22)39)30-29-31(34)36-21-37-32(29)40(38-30)25-10-15-41(16-11-25,17-18-42)26-7-12-35-13-8-26/h1-6,9,14,19,21,25-26,35,42H,7-8,10-13,15-18,20H2,(H2,34,36,37)/q+1.

What are the key properties of 2-[4-[4-amino-3-[1-[(2-chlorophenyl)methyl]indol-5-yl]pyrazolo[3,4-d]pyrimidin-1-yl]-1-piperidin-4-ylpiperidin-1-ium-1-yl]ethanol?

2-[4-[4-amino-3-[1-[(2-chlorophenyl)methyl]indol-5-yl]pyrazolo[3,4-d]pyrimidin-1-yl]-1-piperidin-4-ylpiperidin-1-ium-1-yl]ethanol has a molecular weight of 586.16 g/mol, XLogP of 4.63, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[4-amino-3-[1-[(2-chlorophenyl)methyl]indol-5-yl]pyrazolo[3,4-d]pyrimidin-1-yl]-1-piperidin-4-ylpiperidin-1-ium-1-yl]ethanol is sourced from PubChem (CID 69265704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).