butyl 6-[[4-amino-3-(5-hydroxy-1H-indol-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate

C28H29N7O3 — CID 175892821

About butyl 6-[[4-amino-3-(5-hydroxy-1H-indol-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate

butyl 6-[[4-amino-3-(5-hydroxy-1H-indol-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate (PubChem CID 175892821) has the molecular formula C28H29N7O3 and a molecular weight of 511.59 g/mol. Its IUPAC name is butyl 6-[[4-amino-3-(5-hydroxy-1H-indol-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate.

Molecular Properties

• Compound Name: butyl 6-[[4-amino-3-(5-hydroxy-1H-indol-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
• PubChem CID: 175892821
• Molecular Formula: C28H29N7O3
• Molecular Weight: 511.59 g/mol
• Exact Mass: 511.23
• IUPAC Name: butyl 6-[[4-amino-3-(5-hydroxy-1H-indol-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
• SMILES: CCCCOC(=O)N1CCc2cc(Cn3nc(-c4cc5cc(O)ccc5[nH]4)c4c(N)ncnc43)ccc2C1
• InChI: InChI=1S/C28H29N7O3/c1-2-3-10-38-28(37)34-9-8-18-11-17(4-5-19(18)15-34)14-35-27-24(26(29)30-16-31-27)25(33-35)23-13-20-12-21(36)6-7-22(20)32-23/h4-7,11-13,16,32,36H,2-3,8-10,14-15H2,1H3,(H2,29,30,31)
• InChIKey: URYBKFYKBXJHRY-UHFFFAOYSA-N
• XLogP: 4.61
• TPSA: 135.18 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.59
LogP ≤ 5	4.61
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of butyl 6-[[4-amino-3-(5-hydroxy-1H-indol-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?

The IUPAC name of butyl 6-[[4-amino-3-(5-hydroxy-1H-indol-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate (CID 175892821) is butyl 6-[[4-amino-3-(5-hydroxy-1H-indol-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate.

What is the SMILES notation for butyl 6-[[4-amino-3-(5-hydroxy-1H-indol-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?

The canonical SMILES for butyl 6-[[4-amino-3-(5-hydroxy-1H-indol-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate is CCCCOC(=O)N1CCc2cc(Cn3nc(-c4cc5cc(O)ccc5[nH]4)c4c(N)ncnc43)ccc2C1.

What is the InChIKey of butyl 6-[[4-amino-3-(5-hydroxy-1H-indol-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?

The InChIKey is URYBKFYKBXJHRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N7O3/c1-2-3-10-38-28(37)34-9-8-18-11-17(4-5-19(18)15-34)14-35-27-24(26(29)30-16-31-27)25(33-35)23-13-20-12-21(36)6-7-22(20)32-23/h4-7,11-13,16,32,36H,2-3,8-10,14-15H2,1H3,(H2,29,30,31).

What are the key properties of butyl 6-[[4-amino-3-(5-hydroxy-1H-indol-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?

butyl 6-[[4-amino-3-(5-hydroxy-1H-indol-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate has a molecular weight of 511.59 g/mol, XLogP of 4.61, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for butyl 6-[[4-amino-3-(5-hydroxy-1H-indol-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 175892821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).