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

C29H30N6O2 — CID 78039051

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

1-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclobutyl]-4-[cyclopropyl(methyl)amino]but-2-en-1-one (PubChem CID 78039051) has the molecular formula C29H30N6O2 and a molecular weight of 494.60 g/mol. Its IUPAC name is 1-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclobutyl]-4-[cyclopropyl(methyl)amino]but-2-en-1-one.

Molecular Properties

• Compound Name: 1-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclobutyl]-4-[cyclopropyl(methyl)amino]but-2-en-1-one
• PubChem CID: 78039051
• Molecular Formula: C29H30N6O2
• Molecular Weight: 494.60 g/mol
• Exact Mass: 494.24
• IUPAC Name: 1-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclobutyl]-4-[cyclopropyl(methyl)amino]but-2-en-1-one
• SMILES: CN(CC=CC(=O)C1CC(n2nc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1)C1CC1
• InChI: InChI=1S/C29H30N6O2/c1-34(21-11-12-21)15-5-8-25(36)20-16-22(17-20)35-29-26(28(30)31-18-32-29)27(33-35)19-9-13-24(14-10-19)37-23-6-3-2-4-7-23/h2-10,13-14,18,20-22H,11-12,15-17H2,1H3,(H2,30,31,32)
• InChIKey: RGBUVTTWNUWUPX-UHFFFAOYSA-N
• XLogP: 5.04
• TPSA: 99.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	494.60
LogP ≤ 5	5.04
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 1-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclobutyl]-4-[cyclopropyl(methyl)amino]but-2-en-1-one?

The IUPAC name of 1-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclobutyl]-4-[cyclopropyl(methyl)amino]but-2-en-1-one (CID 78039051) is 1-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclobutyl]-4-[cyclopropyl(methyl)amino]but-2-en-1-one.

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

The canonical SMILES for 1-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclobutyl]-4-[cyclopropyl(methyl)amino]but-2-en-1-one is CN(CC=CC(=O)C1CC(n2nc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1)C1CC1.

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

The InChIKey is RGBUVTTWNUWUPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N6O2/c1-34(21-11-12-21)15-5-8-25(36)20-16-22(17-20)35-29-26(28(30)31-18-32-29)27(33-35)19-9-13-24(14-10-19)37-23-6-3-2-4-7-23/h2-10,13-14,18,20-22H,11-12,15-17H2,1H3,(H2,30,31,32).

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

1-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclobutyl]-4-[cyclopropyl(methyl)amino]but-2-en-1-one has a molecular weight of 494.60 g/mol, XLogP of 5.04, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclobutyl]-4-[cyclopropyl(methyl)amino]but-2-en-1-one is sourced from PubChem (CID 78039051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).