2-amino-5-[3-[2-[3-[1-[(1-ethylpyrrolidin-2-yl)methyl]-4-(3-methylpiperidin-1-yl)pyrazolo[5,4-d]pyrimidin-6-yl]-5-fluoro-1,2-oxazol-4-yl]ethoxy]propyl]thiophene-3-carbonitrile

C31H40FN9O2S — CID 178105629

About 2-amino-5-[3-[2-[3-[1-[(1-ethylpyrrolidin-2-yl)methyl]-4-(3-methylpiperidin-1-yl)pyrazolo[5,4-d]pyrimidin-6-yl]-5-fluoro-1,2-oxazol-4-yl]ethoxy]propyl]thiophene-3-carbonitrile

2-amino-5-[3-[2-[3-[1-[(1-ethylpyrrolidin-2-yl)methyl]-4-(3-methylpiperidin-1-yl)pyrazolo[5,4-d]pyrimidin-6-yl]-5-fluoro-1,2-oxazol-4-yl]ethoxy]propyl]thiophene-3-carbonitrile (PubChem CID 178105629) has the molecular formula C31H40FN9O2S and a molecular weight of 621.79 g/mol. Its IUPAC name is 2-amino-5-[3-[2-[3-[1-[(1-ethylpyrrolidin-2-yl)methyl]-4-(3-methylpiperidin-1-yl)pyrazolo[5,4-d]pyrimidin-6-yl]-5-fluoro-1,2-oxazol-4-yl]ethoxy]propyl]thiophene-3-carbonitrile.

Molecular Properties

• Compound Name: 2-amino-5-[3-[2-[3-[1-[(1-ethylpyrrolidin-2-yl)methyl]-4-(3-methylpiperidin-1-yl)pyrazolo[5,4-d]pyrimidin-6-yl]-5-fluoro-1,2-oxazol-4-yl]ethoxy]propyl]thiophene-3-carbonitrile
• PubChem CID: 178105629
• Molecular Formula: C31H40FN9O2S
• Molecular Weight: 621.79 g/mol
• Exact Mass: 621.30
• IUPAC Name: 2-amino-5-[3-[2-[3-[1-[(1-ethylpyrrolidin-2-yl)methyl]-4-(3-methylpiperidin-1-yl)pyrazolo[5,4-d]pyrimidin-6-yl]-5-fluoro-1,2-oxazol-4-yl]ethoxy]propyl]thiophene-3-carbonitrile
• SMILES: CCN1CCCC1Cn1ncc2c(N3CCCC(C)C3)nc(-c3noc(F)c3CCOCCCc3cc(C#N)c(N)s3)nc21
• InChI: InChI=1S/C31H40FN9O2S/c1-3-39-11-5-8-22(39)19-41-31-25(17-35-41)30(40-12-4-7-20(2)18-40)36-29(37-31)26-24(27(32)43-38-26)10-14-42-13-6-9-23-15-21(16-33)28(34)44-23/h15,17,20,22H,3-14,18-19,34H2,1-2H3
• InChIKey: FWVOGNUTXGMZRD-UHFFFAOYSA-N
• XLogP: 5.05
• TPSA: 135.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	621.79
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-amino-5-[3-[2-[3-[1-[(1-ethylpyrrolidin-2-yl)methyl]-4-(3-methylpiperidin-1-yl)pyrazolo[5,4-d]pyrimidin-6-yl]-5-fluoro-1,2-oxazol-4-yl]ethoxy]propyl]thiophene-3-carbonitrile?

The IUPAC name of 2-amino-5-[3-[2-[3-[1-[(1-ethylpyrrolidin-2-yl)methyl]-4-(3-methylpiperidin-1-yl)pyrazolo[5,4-d]pyrimidin-6-yl]-5-fluoro-1,2-oxazol-4-yl]ethoxy]propyl]thiophene-3-carbonitrile (CID 178105629) is 2-amino-5-[3-[2-[3-[1-[(1-ethylpyrrolidin-2-yl)methyl]-4-(3-methylpiperidin-1-yl)pyrazolo[5,4-d]pyrimidin-6-yl]-5-fluoro-1,2-oxazol-4-yl]ethoxy]propyl]thiophene-3-carbonitrile.

What is the SMILES notation for 2-amino-5-[3-[2-[3-[1-[(1-ethylpyrrolidin-2-yl)methyl]-4-(3-methylpiperidin-1-yl)pyrazolo[5,4-d]pyrimidin-6-yl]-5-fluoro-1,2-oxazol-4-yl]ethoxy]propyl]thiophene-3-carbonitrile?

The canonical SMILES for 2-amino-5-[3-[2-[3-[1-[(1-ethylpyrrolidin-2-yl)methyl]-4-(3-methylpiperidin-1-yl)pyrazolo[5,4-d]pyrimidin-6-yl]-5-fluoro-1,2-oxazol-4-yl]ethoxy]propyl]thiophene-3-carbonitrile is CCN1CCCC1Cn1ncc2c(N3CCCC(C)C3)nc(-c3noc(F)c3CCOCCCc3cc(C#N)c(N)s3)nc21.

What is the InChIKey of 2-amino-5-[3-[2-[3-[1-[(1-ethylpyrrolidin-2-yl)methyl]-4-(3-methylpiperidin-1-yl)pyrazolo[5,4-d]pyrimidin-6-yl]-5-fluoro-1,2-oxazol-4-yl]ethoxy]propyl]thiophene-3-carbonitrile?

The InChIKey is FWVOGNUTXGMZRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H40FN9O2S/c1-3-39-11-5-8-22(39)19-41-31-25(17-35-41)30(40-12-4-7-20(2)18-40)36-29(37-31)26-24(27(32)43-38-26)10-14-42-13-6-9-23-15-21(16-33)28(34)44-23/h15,17,20,22H,3-14,18-19,34H2,1-2H3.

What are the key properties of 2-amino-5-[3-[2-[3-[1-[(1-ethylpyrrolidin-2-yl)methyl]-4-(3-methylpiperidin-1-yl)pyrazolo[5,4-d]pyrimidin-6-yl]-5-fluoro-1,2-oxazol-4-yl]ethoxy]propyl]thiophene-3-carbonitrile?

2-amino-5-[3-[2-[3-[1-[(1-ethylpyrrolidin-2-yl)methyl]-4-(3-methylpiperidin-1-yl)pyrazolo[5,4-d]pyrimidin-6-yl]-5-fluoro-1,2-oxazol-4-yl]ethoxy]propyl]thiophene-3-carbonitrile has a molecular weight of 621.79 g/mol, XLogP of 5.05, 12 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-5-[3-[2-[3-[1-[(1-ethylpyrrolidin-2-yl)methyl]-4-(3-methylpiperidin-1-yl)pyrazolo[5,4-d]pyrimidin-6-yl]-5-fluoro-1,2-oxazol-4-yl]ethoxy]propyl]thiophene-3-carbonitrile is sourced from PubChem (CID 178105629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).