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

C21H24ClN7O — CID 71256249

About (E)-1-[(3R)-3-[4-amino-3-(4-chlorophenyl)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-chlorophenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]-4-(dimethylamino)but-2-en-1-one (PubChem CID 71256249) has the molecular formula C21H24ClN7O and a molecular weight of 425.92 g/mol. Its IUPAC name is (E)-1-[(3R)-3-[4-amino-3-(4-chlorophenyl)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-chlorophenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]-4-(dimethylamino)but-2-en-1-one
• PubChem CID: 71256249
• Molecular Formula: C21H24ClN7O
• Molecular Weight: 425.92 g/mol
• Exact Mass: 425.17
• IUPAC Name: (E)-1-[(3R)-3-[4-amino-3-(4-chlorophenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]-4-(dimethylamino)but-2-en-1-one
• SMILES: CN(C)C/C=C/C(=O)N1CC[C@@H](n2nc(-c3ccc(Cl)cc3)c3c(N)ncnc32)C1
• InChI: InChI=1S/C21H24ClN7O/c1-27(2)10-3-4-17(30)28-11-9-16(12-28)29-21-18(20(23)24-13-25-21)19(26-29)14-5-7-15(22)8-6-14/h3-8,13,16H,9-12H2,1-2H3,(H2,23,24,25)/b4-3+/t16-/m1/s1
• InChIKey: JXSIKZUJHKRYQP-QDLOVBKTSA-N
• XLogP: 2.62
• TPSA: 93.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	425.92
LogP ≤ 5	2.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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-chlorophenyl)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-chlorophenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]-4-(dimethylamino)but-2-en-1-one (CID 71256249) is (E)-1-[(3R)-3-[4-amino-3-(4-chlorophenyl)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-chlorophenyl)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-chlorophenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]-4-(dimethylamino)but-2-en-1-one is CN(C)C/C=C/C(=O)N1CC[C@@H](n2nc(-c3ccc(Cl)cc3)c3c(N)ncnc32)C1.

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

The InChIKey is JXSIKZUJHKRYQP-QDLOVBKTSA-N. The full InChI is InChI=1S/C21H24ClN7O/c1-27(2)10-3-4-17(30)28-11-9-16(12-28)29-21-18(20(23)24-13-25-21)19(26-29)14-5-7-15(22)8-6-14/h3-8,13,16H,9-12H2,1-2H3,(H2,23,24,25)/b4-3+/t16-/m1/s1.

What are the key properties of (E)-1-[(3R)-3-[4-amino-3-(4-chlorophenyl)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-chlorophenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]-4-(dimethylamino)but-2-en-1-one has a molecular weight of 425.92 g/mol, XLogP of 2.62, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-1-[(3R)-3-[4-amino-3-(4-chlorophenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]-4-(dimethylamino)but-2-en-1-one is sourced from PubChem (CID 71256249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).