3-[[4-amino-3-[(3R)-3-hydroxybut-1-ynyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(3-methyl-2-pyridinyl)isoquinolin-1-one

C26H23N7O2 — CID 58008847

About 3-[[4-amino-3-[(3R)-3-hydroxybut-1-ynyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(3-methyl-2-pyridinyl)isoquinolin-1-one

3-[[4-amino-3-[(3R)-3-hydroxybut-1-ynyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(3-methyl-2-pyridinyl)isoquinolin-1-one (PubChem CID 58008847) has the molecular formula C26H23N7O2 and a molecular weight of 465.52 g/mol. Its IUPAC name is 3-[[4-amino-3-[(3R)-3-hydroxybut-1-ynyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(3-methyl-2-pyridinyl)isoquinolin-1-one.

Molecular Properties

• Compound Name: 3-[[4-amino-3-[(3R)-3-hydroxybut-1-ynyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(3-methyl-2-pyridinyl)isoquinolin-1-one
• PubChem CID: 58008847
• Molecular Formula: C26H23N7O2
• Molecular Weight: 465.52 g/mol
• Exact Mass: 465.19
• IUPAC Name: 3-[[4-amino-3-[(3R)-3-hydroxybut-1-ynyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(3-methyl-2-pyridinyl)isoquinolin-1-one
• SMILES: Cc1cccnc1-n1c(Cn2nc(C#C[C@@H](C)O)c3c(N)ncnc32)cc2cccc(C)c2c1=O
• InChI: InChI=1S/C26H23N7O2/c1-15-6-4-8-18-12-19(33(26(35)21(15)18)24-16(2)7-5-11-28-24)13-32-25-22(23(27)29-14-30-25)20(31-32)10-9-17(3)34/h4-8,11-12,14,17,34H,13H2,1-3H3,(H2,27,29,30)/t17-/m1/s1
• InChIKey: YGRWGOVLXXOGIR-QGZVFWFLSA-N
• XLogP: 2.51
• TPSA: 124.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 3
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	465.52
LogP ≤ 5	2.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[[4-amino-3-[(3R)-3-hydroxybut-1-ynyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(3-methyl-2-pyridinyl)isoquinolin-1-one?

The IUPAC name of 3-[[4-amino-3-[(3R)-3-hydroxybut-1-ynyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(3-methyl-2-pyridinyl)isoquinolin-1-one (CID 58008847) is 3-[[4-amino-3-[(3R)-3-hydroxybut-1-ynyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(3-methyl-2-pyridinyl)isoquinolin-1-one.

What is the SMILES notation for 3-[[4-amino-3-[(3R)-3-hydroxybut-1-ynyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(3-methyl-2-pyridinyl)isoquinolin-1-one?

The canonical SMILES for 3-[[4-amino-3-[(3R)-3-hydroxybut-1-ynyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(3-methyl-2-pyridinyl)isoquinolin-1-one is Cc1cccnc1-n1c(Cn2nc(C#C[C@@H](C)O)c3c(N)ncnc32)cc2cccc(C)c2c1=O.

What is the InChIKey of 3-[[4-amino-3-[(3R)-3-hydroxybut-1-ynyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(3-methyl-2-pyridinyl)isoquinolin-1-one?

The InChIKey is YGRWGOVLXXOGIR-QGZVFWFLSA-N. The full InChI is InChI=1S/C26H23N7O2/c1-15-6-4-8-18-12-19(33(26(35)21(15)18)24-16(2)7-5-11-28-24)13-32-25-22(23(27)29-14-30-25)20(31-32)10-9-17(3)34/h4-8,11-12,14,17,34H,13H2,1-3H3,(H2,27,29,30)/t17-/m1/s1.

What are the key properties of 3-[[4-amino-3-[(3R)-3-hydroxybut-1-ynyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(3-methyl-2-pyridinyl)isoquinolin-1-one?

3-[[4-amino-3-[(3R)-3-hydroxybut-1-ynyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(3-methyl-2-pyridinyl)isoquinolin-1-one has a molecular weight of 465.52 g/mol, XLogP of 2.51, 3 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-amino-3-[(3R)-3-hydroxybut-1-ynyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(3-methyl-2-pyridinyl)isoquinolin-1-one is sourced from PubChem (CID 58008847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).