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

C31H35N7O2 — CID 71208457

About (E)-1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]-4-(cyclohexylamino)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-(cyclohexylamino)but-2-en-1-one (PubChem CID 71208457) has the molecular formula C31H35N7O2 and a molecular weight of 537.67 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-(cyclohexylamino)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-(cyclohexylamino)but-2-en-1-one
• PubChem CID: 71208457
• Molecular Formula: C31H35N7O2
• Molecular Weight: 537.67 g/mol
• Exact Mass: 537.29
• IUPAC Name: (E)-1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]-4-(cyclohexylamino)but-2-en-1-one
• SMILES: Nc1ncnc2c1c(-c1ccc(Oc3ccccc3)cc1)nn2[C@@H]1CCN(C(=O)/C=C/CNC2CCCCC2)C1
• InChI: InChI=1S/C31H35N7O2/c32-30-28-29(22-13-15-26(16-14-22)40-25-10-5-2-6-11-25)36-38(31(28)35-21-34-30)24-17-19-37(20-24)27(39)12-7-18-33-23-8-3-1-4-9-23/h2,5-7,10-16,21,23-24,33H,1,3-4,8-9,17-20H2,(H2,32,34,35)/b12-7+/t24-/m1/s1
• InChIKey: JVPSKYCDSAOWMN-KGUVVTLUSA-N
• XLogP: 5.12
• TPSA: 111.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	537.67
LogP ≤ 5	5.12
H-Bond Donors ≤ 5	2
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-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]-4-(cyclohexylamino)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-(cyclohexylamino)but-2-en-1-one (CID 71208457) is (E)-1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]-4-(cyclohexylamino)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-(cyclohexylamino)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-(cyclohexylamino)but-2-en-1-one is Nc1ncnc2c1c(-c1ccc(Oc3ccccc3)cc1)nn2[C@@H]1CCN(C(=O)/C=C/CNC2CCCCC2)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-(cyclohexylamino)but-2-en-1-one?

The InChIKey is JVPSKYCDSAOWMN-KGUVVTLUSA-N. The full InChI is InChI=1S/C31H35N7O2/c32-30-28-29(22-13-15-26(16-14-22)40-25-10-5-2-6-11-25)36-38(31(28)35-21-34-30)24-17-19-37(20-24)27(39)12-7-18-33-23-8-3-1-4-9-23/h2,5-7,10-16,21,23-24,33H,1,3-4,8-9,17-20H2,(H2,32,34,35)/b12-7+/t24-/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-(cyclohexylamino)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-(cyclohexylamino)but-2-en-1-one has a molecular weight of 537.67 g/mol, XLogP of 5.12, 8 rotatable bonds, 2 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-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]-4-(cyclohexylamino)but-2-en-1-one is sourced from PubChem (CID 71208457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).