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

C29H33N7O3 — CID 25096323

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

(E)-1-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-4-[2-hydroxyethyl(methyl)amino]but-2-en-1-one (PubChem CID 25096323) has the molecular formula C29H33N7O3 and a molecular weight of 527.63 g/mol. Its IUPAC name is (E)-1-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-4-[2-hydroxyethyl(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]piperidin-1-yl]-4-[2-hydroxyethyl(methyl)amino]but-2-en-1-one
• PubChem CID: 25096323
• Molecular Formula: C29H33N7O3
• Molecular Weight: 527.63 g/mol
• Exact Mass: 527.26
• IUPAC Name: (E)-1-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-4-[2-hydroxyethyl(methyl)amino]but-2-en-1-one
• SMILES: CN(C/C=C/C(=O)N1CCCC(n2nc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1)CCO
• InChI: InChI=1S/C29H33N7O3/c1-34(17-18-37)15-6-10-25(38)35-16-5-7-22(19-35)36-29-26(28(30)31-20-32-29)27(33-36)21-11-13-24(14-12-21)39-23-8-3-2-4-9-23/h2-4,6,8-14,20,22,37H,5,7,15-19H2,1H3,(H2,30,31,32)/b10-6+
• InChIKey: PHFLKOZUXLCTPT-UXBLZVDNSA-N
• XLogP: 3.51
• TPSA: 122.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.63
LogP ≤ 5	3.51
H-Bond Donors ≤ 5	2
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-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-4-[2-hydroxyethyl(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]piperidin-1-yl]-4-[2-hydroxyethyl(methyl)amino]but-2-en-1-one (CID 25096323) is (E)-1-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-4-[2-hydroxyethyl(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]piperidin-1-yl]-4-[2-hydroxyethyl(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]piperidin-1-yl]-4-[2-hydroxyethyl(methyl)amino]but-2-en-1-one is CN(C/C=C/C(=O)N1CCCC(n2nc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1)CCO.

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

The InChIKey is PHFLKOZUXLCTPT-UXBLZVDNSA-N. The full InChI is InChI=1S/C29H33N7O3/c1-34(17-18-37)15-6-10-25(38)35-16-5-7-22(19-35)36-29-26(28(30)31-20-32-29)27(33-36)21-11-13-24(14-12-21)39-23-8-3-2-4-9-23/h2-4,6,8-14,20,22,37H,5,7,15-19H2,1H3,(H2,30,31,32)/b10-6+.

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

(E)-1-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-4-[2-hydroxyethyl(methyl)amino]but-2-en-1-one has a molecular weight of 527.63 g/mol, XLogP of 3.51, 9 rotatable bonds, 2 hydrogen bond donors, and 9 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]piperidin-1-yl]-4-[2-hydroxyethyl(methyl)amino]but-2-en-1-one is sourced from PubChem (CID 25096323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).