(E)-1-[(3R)-3-[4-amino-3-(4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]-4-(dimethylamino)but-2-en-1-one

C22H27N7O2 — CID 71256231

About (E)-1-[(3R)-3-[4-amino-3-(4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]-4-(dimethylamino)but-2-en-1-one

(E)-1-[(3R)-3-[4-amino-3-(4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]-4-(dimethylamino)but-2-en-1-one (PubChem CID 71256231) has the molecular formula C22H27N7O2 and a molecular weight of 421.51 g/mol. Its IUPAC name is (E)-1-[(3R)-3-[4-amino-3-(4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]-4-(dimethylamino)but-2-en-1-one.

Molecular Properties

• Compound Name: (E)-1-[(3R)-3-[4-amino-3-(4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]-4-(dimethylamino)but-2-en-1-one
• PubChem CID: 71256231
• Molecular Formula: C22H27N7O2
• Molecular Weight: 421.51 g/mol
• Exact Mass: 421.22
• IUPAC Name: (E)-1-[(3R)-3-[4-amino-3-(4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]-4-(dimethylamino)but-2-en-1-one
• SMILES: COc1ccc(-c2nn([C@@H]3CCN(C(=O)/C=C/CN(C)C)C3)c3ncnc(N)c23)cc1
• InChI: InChI=1S/C22H27N7O2/c1-27(2)11-4-5-18(30)28-12-10-16(13-28)29-22-19(21(23)24-14-25-22)20(26-29)15-6-8-17(31-3)9-7-15/h4-9,14,16H,10-13H2,1-3H3,(H2,23,24,25)/b5-4+/t16-/m1/s1
• InChIKey: GHWUPRZSDKAEMS-DWTRPJMMSA-N
• XLogP: 1.98
• 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	1.98
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 (E)-1-[(3R)-3-[4-amino-3-(4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]-4-(dimethylamino)but-2-en-1-one?

The IUPAC name of (E)-1-[(3R)-3-[4-amino-3-(4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]-4-(dimethylamino)but-2-en-1-one (CID 71256231) is (E)-1-[(3R)-3-[4-amino-3-(4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]-4-(dimethylamino)but-2-en-1-one.

What is the SMILES notation for (E)-1-[(3R)-3-[4-amino-3-(4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]-4-(dimethylamino)but-2-en-1-one?

The canonical SMILES for (E)-1-[(3R)-3-[4-amino-3-(4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]-4-(dimethylamino)but-2-en-1-one is COc1ccc(-c2nn([C@@H]3CCN(C(=O)/C=C/CN(C)C)C3)c3ncnc(N)c23)cc1.

What is the InChIKey of (E)-1-[(3R)-3-[4-amino-3-(4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]-4-(dimethylamino)but-2-en-1-one?

The InChIKey is GHWUPRZSDKAEMS-DWTRPJMMSA-N. The full InChI is InChI=1S/C22H27N7O2/c1-27(2)11-4-5-18(30)28-12-10-16(13-28)29-22-19(21(23)24-14-25-22)20(26-29)15-6-8-17(31-3)9-7-15/h4-9,14,16H,10-13H2,1-3H3,(H2,23,24,25)/b5-4+/t16-/m1/s1.

What are the key properties of (E)-1-[(3R)-3-[4-amino-3-(4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]-4-(dimethylamino)but-2-en-1-one?

(E)-1-[(3R)-3-[4-amino-3-(4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]-4-(dimethylamino)but-2-en-1-one has a molecular weight of 421.51 g/mol, XLogP of 1.98, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-1-[(3R)-3-[4-amino-3-(4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]-4-(dimethylamino)but-2-en-1-one is sourced from PubChem (CID 71256231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).