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

C29H33N7O3 — CID 71208810

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

(E)-1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]-4-[2-methoxyethyl(methyl)amino]but-2-en-1-one (PubChem CID 71208810) has the molecular formula C29H33N7O3 and a molecular weight of 527.63 g/mol. Its IUPAC name is (E)-1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]-4-[2-methoxyethyl(methyl)amino]but-2-en-1-one.

Molecular Properties

• Compound Name: (E)-1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]-4-[2-methoxyethyl(methyl)amino]but-2-en-1-one
• PubChem CID: 71208810
• Molecular Formula: C29H33N7O3
• Molecular Weight: 527.63 g/mol
• Exact Mass: 527.26
• IUPAC Name: (E)-1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]-4-[2-methoxyethyl(methyl)amino]but-2-en-1-one
• SMILES: COCCN(C)C/C=C/C(=O)N1CC[C@@H](n2nc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1
• InChI: InChI=1S/C29H33N7O3/c1-34(17-18-38-2)15-6-9-25(37)35-16-14-22(19-35)36-29-26(28(30)31-20-32-29)27(33-36)21-10-12-24(13-11-21)39-23-7-4-3-5-8-23/h3-13,20,22H,14-19H2,1-2H3,(H2,30,31,32)/b9-6+/t22-/m1/s1
• InChIKey: GWJJBQBPWGDNPW-MECCDNJOSA-N
• XLogP: 3.78
• TPSA: 111.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.63
LogP ≤ 5	3.78
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 (E)-1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]-4-[2-methoxyethyl(methyl)amino]but-2-en-1-one?

The IUPAC name of (E)-1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]-4-[2-methoxyethyl(methyl)amino]but-2-en-1-one (CID 71208810) is (E)-1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]-4-[2-methoxyethyl(methyl)amino]but-2-en-1-one.

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

The canonical SMILES for (E)-1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]-4-[2-methoxyethyl(methyl)amino]but-2-en-1-one is COCCN(C)C/C=C/C(=O)N1CC[C@@H](n2nc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1.

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

The InChIKey is GWJJBQBPWGDNPW-MECCDNJOSA-N. The full InChI is InChI=1S/C29H33N7O3/c1-34(17-18-38-2)15-6-9-25(37)35-16-14-22(19-35)36-29-26(28(30)31-20-32-29)27(33-36)21-10-12-24(13-11-21)39-23-7-4-3-5-8-23/h3-13,20,22H,14-19H2,1-2H3,(H2,30,31,32)/b9-6+/t22-/m1/s1.

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

(E)-1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]-4-[2-methoxyethyl(methyl)amino]but-2-en-1-one has a molecular weight of 527.63 g/mol, XLogP of 3.78, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]-4-[2-methoxyethyl(methyl)amino]but-2-en-1-one is sourced from PubChem (CID 71208810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).