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

C32H37N7O2 — CID 71208599

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

(E)-1-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]-4-[cyclohexyl(methyl)amino]but-2-en-1-one (PubChem CID 71208599) has the molecular formula C32H37N7O2 and a molecular weight of 551.70 g/mol. Its IUPAC name is (E)-1-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]-4-[cyclohexyl(methyl)amino]but-2-en-1-one.

Molecular Properties

• Compound Name: (E)-1-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]-4-[cyclohexyl(methyl)amino]but-2-en-1-one
• PubChem CID: 71208599
• Molecular Formula: C32H37N7O2
• Molecular Weight: 551.70 g/mol
• Exact Mass: 551.30
• IUPAC Name: (E)-1-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]-4-[cyclohexyl(methyl)amino]but-2-en-1-one
• SMILES: CN(C/C=C/C(=O)N1CCC(n2nc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1)C1CCCCC1
• InChI: InChI=1S/C32H37N7O2/c1-37(24-9-4-2-5-10-24)19-8-13-28(40)38-20-18-25(21-38)39-32-29(31(33)34-22-35-32)30(36-39)23-14-16-27(17-15-23)41-26-11-6-3-7-12-26/h3,6-8,11-17,22,24-25H,2,4-5,9-10,18-21H2,1H3,(H2,33,34,35)/b13-8+
• InChIKey: LDBMMGNRXOKFNG-MDWZMJQESA-N
• XLogP: 5.46
• TPSA: 102.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	551.70
LogP ≤ 5	5.46
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-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]-4-[cyclohexyl(methyl)amino]but-2-en-1-one?

The IUPAC name of (E)-1-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]-4-[cyclohexyl(methyl)amino]but-2-en-1-one (CID 71208599) is (E)-1-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]-4-[cyclohexyl(methyl)amino]but-2-en-1-one.

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

The canonical SMILES for (E)-1-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]-4-[cyclohexyl(methyl)amino]but-2-en-1-one is CN(C/C=C/C(=O)N1CCC(n2nc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1)C1CCCCC1.

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

The InChIKey is LDBMMGNRXOKFNG-MDWZMJQESA-N. The full InChI is InChI=1S/C32H37N7O2/c1-37(24-9-4-2-5-10-24)19-8-13-28(40)38-20-18-25(21-38)39-32-29(31(33)34-22-35-32)30(36-39)23-14-16-27(17-15-23)41-26-11-6-3-7-12-26/h3,6-8,11-17,22,24-25H,2,4-5,9-10,18-21H2,1H3,(H2,33,34,35)/b13-8+.

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

(E)-1-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]-4-[cyclohexyl(methyl)amino]but-2-en-1-one has a molecular weight of 551.70 g/mol, XLogP of 5.46, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-1-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]-4-[cyclohexyl(methyl)amino]but-2-en-1-one is sourced from PubChem (CID 71208599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).