1-[3-[4-amino-3-(3-methoxy-4-methylphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]azetidin-1-yl]-4-(dimethylamino)but-2-en-1-one

C22H27N7O2 — CID 78057055

About 1-[3-[4-amino-3-(3-methoxy-4-methylphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]azetidin-1-yl]-4-(dimethylamino)but-2-en-1-one

1-[3-[4-amino-3-(3-methoxy-4-methylphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]azetidin-1-yl]-4-(dimethylamino)but-2-en-1-one (PubChem CID 78057055) has the molecular formula C22H27N7O2 and a molecular weight of 421.51 g/mol. Its IUPAC name is 1-[3-[4-amino-3-(3-methoxy-4-methylphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]azetidin-1-yl]-4-(dimethylamino)but-2-en-1-one.

Molecular Properties

• Compound Name: 1-[3-[4-amino-3-(3-methoxy-4-methylphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]azetidin-1-yl]-4-(dimethylamino)but-2-en-1-one
• PubChem CID: 78057055
• Molecular Formula: C22H27N7O2
• Molecular Weight: 421.51 g/mol
• Exact Mass: 421.22
• IUPAC Name: 1-[3-[4-amino-3-(3-methoxy-4-methylphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]azetidin-1-yl]-4-(dimethylamino)but-2-en-1-one
• SMILES: COc1cc(-c2nn(C3CN(C(=O)C=CCN(C)C)C3)c3ncnc(N)c23)ccc1C
• InChI: InChI=1S/C22H27N7O2/c1-14-7-8-15(10-17(14)31-4)20-19-21(23)24-13-25-22(19)29(26-20)16-11-28(12-16)18(30)6-5-9-27(2)3/h5-8,10,13,16H,9,11-12H2,1-4H3,(H2,23,24,25)
• InChIKey: NPJQVIZYIAOYAL-UHFFFAOYSA-N
• XLogP: 1.89
• TPSA: 102.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	421.51
LogP ≤ 5	1.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-amino-3-(3-methoxy-4-methylphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]azetidin-1-yl]-4-(dimethylamino)but-2-en-1-one?

The IUPAC name of 1-[3-[4-amino-3-(3-methoxy-4-methylphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]azetidin-1-yl]-4-(dimethylamino)but-2-en-1-one (CID 78057055) is 1-[3-[4-amino-3-(3-methoxy-4-methylphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]azetidin-1-yl]-4-(dimethylamino)but-2-en-1-one.

What is the SMILES notation for 1-[3-[4-amino-3-(3-methoxy-4-methylphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]azetidin-1-yl]-4-(dimethylamino)but-2-en-1-one?

The canonical SMILES for 1-[3-[4-amino-3-(3-methoxy-4-methylphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]azetidin-1-yl]-4-(dimethylamino)but-2-en-1-one is COc1cc(-c2nn(C3CN(C(=O)C=CCN(C)C)C3)c3ncnc(N)c23)ccc1C.

What is the InChIKey of 1-[3-[4-amino-3-(3-methoxy-4-methylphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]azetidin-1-yl]-4-(dimethylamino)but-2-en-1-one?

The InChIKey is NPJQVIZYIAOYAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N7O2/c1-14-7-8-15(10-17(14)31-4)20-19-21(23)24-13-25-22(19)29(26-20)16-11-28(12-16)18(30)6-5-9-27(2)3/h5-8,10,13,16H,9,11-12H2,1-4H3,(H2,23,24,25).

What are the key properties of 1-[3-[4-amino-3-(3-methoxy-4-methylphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]azetidin-1-yl]-4-(dimethylamino)but-2-en-1-one?

1-[3-[4-amino-3-(3-methoxy-4-methylphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]azetidin-1-yl]-4-(dimethylamino)but-2-en-1-one has a molecular weight of 421.51 g/mol, XLogP of 1.89, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[4-amino-3-(3-methoxy-4-methylphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]azetidin-1-yl]-4-(dimethylamino)but-2-en-1-one is sourced from PubChem (CID 78057055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).