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

C32H39N7O3 — CID 71208104

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

(E)-1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-4-[2-methoxyethyl(propan-2-yl)amino]but-2-en-1-one (PubChem CID 71208104) has the molecular formula C32H39N7O3 and a molecular weight of 569.71 g/mol. Its IUPAC name is (E)-1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-4-[2-methoxyethyl(propan-2-yl)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]piperidin-1-yl]-4-[2-methoxyethyl(propan-2-yl)amino]but-2-en-1-one
• PubChem CID: 71208104
• Molecular Formula: C32H39N7O3
• Molecular Weight: 569.71 g/mol
• Exact Mass: 569.31
• IUPAC Name: (E)-1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-4-[2-methoxyethyl(propan-2-yl)amino]but-2-en-1-one
• SMILES: COCCN(C/C=C/C(=O)N1CCC[C@@H](n2nc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1)C(C)C
• InChI: InChI=1S/C32H39N7O3/c1-23(2)37(19-20-41-3)17-8-12-28(40)38-18-7-9-25(21-38)39-32-29(31(33)34-22-35-32)30(36-39)24-13-15-27(16-14-24)42-26-10-5-4-6-11-26/h4-6,8,10-16,22-23,25H,7,9,17-21H2,1-3H3,(H2,33,34,35)/b12-8+/t25-/m1/s1
• InChIKey: RKGYGHPXSZEBLR-CUVMYHFPSA-N
• XLogP: 4.94
• TPSA: 111.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	569.71
LogP ≤ 5	4.94
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]piperidin-1-yl]-4-[2-methoxyethyl(propan-2-yl)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]piperidin-1-yl]-4-[2-methoxyethyl(propan-2-yl)amino]but-2-en-1-one (CID 71208104) is (E)-1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-4-[2-methoxyethyl(propan-2-yl)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]piperidin-1-yl]-4-[2-methoxyethyl(propan-2-yl)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]piperidin-1-yl]-4-[2-methoxyethyl(propan-2-yl)amino]but-2-en-1-one is COCCN(C/C=C/C(=O)N1CCC[C@@H](n2nc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1)C(C)C.

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

The InChIKey is RKGYGHPXSZEBLR-CUVMYHFPSA-N. The full InChI is InChI=1S/C32H39N7O3/c1-23(2)37(19-20-41-3)17-8-12-28(40)38-18-7-9-25(21-38)39-32-29(31(33)34-22-35-32)30(36-39)24-13-15-27(16-14-24)42-26-10-5-4-6-11-26/h4-6,8,10-16,22-23,25H,7,9,17-21H2,1-3H3,(H2,33,34,35)/b12-8+/t25-/m1/s1.

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

(E)-1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-4-[2-methoxyethyl(propan-2-yl)amino]but-2-en-1-one has a molecular weight of 569.71 g/mol, XLogP of 4.94, 11 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]piperidin-1-yl]-4-[2-methoxyethyl(propan-2-yl)amino]but-2-en-1-one is sourced from PubChem (CID 71208104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).