3-[[4-amino-3-[(E)-3-morpholin-4-yl-3-oxoprop-1-enyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one

C30H29N7O3 — CID 58008820

About 3-[[4-amino-3-[(E)-3-morpholin-4-yl-3-oxoprop-1-enyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one

3-[[4-amino-3-[(E)-3-morpholin-4-yl-3-oxoprop-1-enyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one (PubChem CID 58008820) has the molecular formula C30H29N7O3 and a molecular weight of 535.61 g/mol. Its IUPAC name is 3-[[4-amino-3-[(E)-3-morpholin-4-yl-3-oxoprop-1-enyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one.

Molecular Properties

• Compound Name: 3-[[4-amino-3-[(E)-3-morpholin-4-yl-3-oxoprop-1-enyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one
• PubChem CID: 58008820
• Molecular Formula: C30H29N7O3
• Molecular Weight: 535.61 g/mol
• Exact Mass: 535.23
• IUPAC Name: 3-[[4-amino-3-[(E)-3-morpholin-4-yl-3-oxoprop-1-enyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one
• SMILES: Cc1ccccc1-n1c(Cn2nc(/C=C/C(=O)N3CCOCC3)c3c(N)ncnc32)cc2cccc(C)c2c1=O
• InChI: InChI=1S/C30H29N7O3/c1-19-6-3-4-9-24(19)37-22(16-21-8-5-7-20(2)26(21)30(37)39)17-36-29-27(28(31)32-18-33-29)23(34-36)10-11-25(38)35-12-14-40-15-13-35/h3-11,16,18H,12-15,17H2,1-2H3,(H2,31,32,33)/b11-10+
• InChIKey: WZEIBYHOKZVUHU-ZHACJKMWSA-N
• XLogP: 3.25
• TPSA: 121.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.61
LogP ≤ 5	3.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[4-amino-3-[(E)-3-morpholin-4-yl-3-oxoprop-1-enyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one?

The IUPAC name of 3-[[4-amino-3-[(E)-3-morpholin-4-yl-3-oxoprop-1-enyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one (CID 58008820) is 3-[[4-amino-3-[(E)-3-morpholin-4-yl-3-oxoprop-1-enyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one.

What is the SMILES notation for 3-[[4-amino-3-[(E)-3-morpholin-4-yl-3-oxoprop-1-enyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one?

The canonical SMILES for 3-[[4-amino-3-[(E)-3-morpholin-4-yl-3-oxoprop-1-enyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one is Cc1ccccc1-n1c(Cn2nc(/C=C/C(=O)N3CCOCC3)c3c(N)ncnc32)cc2cccc(C)c2c1=O.

What is the InChIKey of 3-[[4-amino-3-[(E)-3-morpholin-4-yl-3-oxoprop-1-enyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one?

The InChIKey is WZEIBYHOKZVUHU-ZHACJKMWSA-N. The full InChI is InChI=1S/C30H29N7O3/c1-19-6-3-4-9-24(19)37-22(16-21-8-5-7-20(2)26(21)30(37)39)17-36-29-27(28(31)32-18-33-29)23(34-36)10-11-25(38)35-12-14-40-15-13-35/h3-11,16,18H,12-15,17H2,1-2H3,(H2,31,32,33)/b11-10+.

What are the key properties of 3-[[4-amino-3-[(E)-3-morpholin-4-yl-3-oxoprop-1-enyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one?

3-[[4-amino-3-[(E)-3-morpholin-4-yl-3-oxoprop-1-enyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one has a molecular weight of 535.61 g/mol, XLogP of 3.25, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-amino-3-[(E)-3-morpholin-4-yl-3-oxoprop-1-enyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one is sourced from PubChem (CID 58008820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).