ethane;1-[(3S)-3-[[3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidin-1-yl]but-2-yn-1-one

C28H29N5O2 — CID 159658227

About ethane;1-[(3S)-3-[[3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidin-1-yl]but-2-yn-1-one

ethane;1-[(3S)-3-[[3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidin-1-yl]but-2-yn-1-one (PubChem CID 159658227) has the molecular formula C28H29N5O2 and a molecular weight of 467.57 g/mol. Its IUPAC name is ethane;1-[(3S)-3-[[3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidin-1-yl]but-2-yn-1-one.

Molecular Properties

• Compound Name: ethane;1-[(3S)-3-[[3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidin-1-yl]but-2-yn-1-one
• PubChem CID: 159658227
• Molecular Formula: C28H29N5O2
• Molecular Weight: 467.57 g/mol
• Exact Mass: 467.23
• IUPAC Name: ethane;1-[(3S)-3-[[3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidin-1-yl]but-2-yn-1-one
• SMILES: CC.CC#CC(=O)N1CC[C@H](Cn2nc(-c3ccc(Oc4ccccc4)cc3)c3cncnc32)C1
• InChI: InChI=1S/C26H23N5O2.C2H6/c1-2-6-24(32)30-14-13-19(16-30)17-31-26-23(15-27-18-28-26)25(29-31)20-9-11-22(12-10-20)33-21-7-4-3-5-8-21;1-2/h3-5,7-12,15,18-19H,13-14,16-17H2,1H3;1-2H3/t19-;/m0./s1
• InChIKey: MSLJDMLZWZWFLX-FYZYNONXSA-N
• XLogP: 5.18
• TPSA: 73.14 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	467.57
LogP ≤ 5	5.18
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethane;1-[(3S)-3-[[3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidin-1-yl]but-2-yn-1-one?

The IUPAC name of ethane;1-[(3S)-3-[[3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidin-1-yl]but-2-yn-1-one (CID 159658227) is ethane;1-[(3S)-3-[[3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidin-1-yl]but-2-yn-1-one.

What is the SMILES notation for ethane;1-[(3S)-3-[[3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidin-1-yl]but-2-yn-1-one?

The canonical SMILES for ethane;1-[(3S)-3-[[3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidin-1-yl]but-2-yn-1-one is CC.CC#CC(=O)N1CC[C@H](Cn2nc(-c3ccc(Oc4ccccc4)cc3)c3cncnc32)C1.

What is the InChIKey of ethane;1-[(3S)-3-[[3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidin-1-yl]but-2-yn-1-one?

The InChIKey is MSLJDMLZWZWFLX-FYZYNONXSA-N. The full InChI is InChI=1S/C26H23N5O2.C2H6/c1-2-6-24(32)30-14-13-19(16-30)17-31-26-23(15-27-18-28-26)25(29-31)20-9-11-22(12-10-20)33-21-7-4-3-5-8-21;1-2/h3-5,7-12,15,18-19H,13-14,16-17H2,1H3;1-2H3/t19-;/m0./s1.

What are the key properties of ethane;1-[(3S)-3-[[3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidin-1-yl]but-2-yn-1-one?

ethane;1-[(3S)-3-[[3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidin-1-yl]but-2-yn-1-one has a molecular weight of 467.57 g/mol, XLogP of 5.18, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;1-[(3S)-3-[[3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidin-1-yl]but-2-yn-1-one is sourced from PubChem (CID 159658227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).