2'-amino-3-[3-[1-(4-fluoro-1-methylpyrrolidin-2-yl)ethyl]-7-(3-hydroxy-3-methylpiperidin-1-yl)triazolo[4,5-d]pyrimidin-5-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile

C32H39FN10O2S — CID 178105359

About 2'-amino-3-[3-[1-(4-fluoro-1-methylpyrrolidin-2-yl)ethyl]-7-(3-hydroxy-3-methylpiperidin-1-yl)triazolo[4,5-d]pyrimidin-5-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile

2'-amino-3-[3-[1-(4-fluoro-1-methylpyrrolidin-2-yl)ethyl]-7-(3-hydroxy-3-methylpiperidin-1-yl)triazolo[4,5-d]pyrimidin-5-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile (PubChem CID 178105359) has the molecular formula C32H39FN10O2S and a molecular weight of 646.80 g/mol. Its IUPAC name is 2'-amino-3-[3-[1-(4-fluoro-1-methylpyrrolidin-2-yl)ethyl]-7-(3-hydroxy-3-methylpiperidin-1-yl)triazolo[4,5-d]pyrimidin-5-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile.

Molecular Properties

• Compound Name: 2'-amino-3-[3-[1-(4-fluoro-1-methylpyrrolidin-2-yl)ethyl]-7-(3-hydroxy-3-methylpiperidin-1-yl)triazolo[4,5-d]pyrimidin-5-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile
• PubChem CID: 178105359
• Molecular Formula: C32H39FN10O2S
• Molecular Weight: 646.80 g/mol
• Exact Mass: 646.30
• IUPAC Name: 2'-amino-3-[3-[1-(4-fluoro-1-methylpyrrolidin-2-yl)ethyl]-7-(3-hydroxy-3-methylpiperidin-1-yl)triazolo[4,5-d]pyrimidin-5-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile
• SMILES: CC(C1CC(F)CN1C)n1nnc2c(N3CCCC(C)(O)C3)nc(-c3noc4c3CCCC43CCCc4sc(N)c(C#N)c43)nc21
• InChI: InChI=1S/C32H39FN10O2S/c1-17(21-13-18(33)15-41(21)3)43-30-25(38-40-43)29(42-12-6-9-31(2,44)16-42)36-28(37-30)24-19-7-4-10-32(26(19)45-39-24)11-5-8-22-23(32)20(14-34)27(35)46-22/h17-18,21,44H,4-13,15-16,35H2,1-3H3
• InChIKey: KMNJQKFETQVAAC-UHFFFAOYSA-N
• XLogP: 4.30
• TPSA: 159.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 4
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	646.80
LogP ≤ 5	4.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of 2'-amino-3-[3-[1-(4-fluoro-1-methylpyrrolidin-2-yl)ethyl]-7-(3-hydroxy-3-methylpiperidin-1-yl)triazolo[4,5-d]pyrimidin-5-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile?

The IUPAC name of 2'-amino-3-[3-[1-(4-fluoro-1-methylpyrrolidin-2-yl)ethyl]-7-(3-hydroxy-3-methylpiperidin-1-yl)triazolo[4,5-d]pyrimidin-5-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile (CID 178105359) is 2'-amino-3-[3-[1-(4-fluoro-1-methylpyrrolidin-2-yl)ethyl]-7-(3-hydroxy-3-methylpiperidin-1-yl)triazolo[4,5-d]pyrimidin-5-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile.

What is the SMILES notation for 2'-amino-3-[3-[1-(4-fluoro-1-methylpyrrolidin-2-yl)ethyl]-7-(3-hydroxy-3-methylpiperidin-1-yl)triazolo[4,5-d]pyrimidin-5-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile?

The canonical SMILES for 2'-amino-3-[3-[1-(4-fluoro-1-methylpyrrolidin-2-yl)ethyl]-7-(3-hydroxy-3-methylpiperidin-1-yl)triazolo[4,5-d]pyrimidin-5-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile is CC(C1CC(F)CN1C)n1nnc2c(N3CCCC(C)(O)C3)nc(-c3noc4c3CCCC43CCCc4sc(N)c(C#N)c43)nc21.

What is the InChIKey of 2'-amino-3-[3-[1-(4-fluoro-1-methylpyrrolidin-2-yl)ethyl]-7-(3-hydroxy-3-methylpiperidin-1-yl)triazolo[4,5-d]pyrimidin-5-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile?

The InChIKey is KMNJQKFETQVAAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39FN10O2S/c1-17(21-13-18(33)15-41(21)3)43-30-25(38-40-43)29(42-12-6-9-31(2,44)16-42)36-28(37-30)24-19-7-4-10-32(26(19)45-39-24)11-5-8-22-23(32)20(14-34)27(35)46-22/h17-18,21,44H,4-13,15-16,35H2,1-3H3.

What are the key properties of 2'-amino-3-[3-[1-(4-fluoro-1-methylpyrrolidin-2-yl)ethyl]-7-(3-hydroxy-3-methylpiperidin-1-yl)triazolo[4,5-d]pyrimidin-5-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile?

2'-amino-3-[3-[1-(4-fluoro-1-methylpyrrolidin-2-yl)ethyl]-7-(3-hydroxy-3-methylpiperidin-1-yl)triazolo[4,5-d]pyrimidin-5-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile has a molecular weight of 646.80 g/mol, XLogP of 4.30, 4 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2'-amino-3-[3-[1-(4-fluoro-1-methylpyrrolidin-2-yl)ethyl]-7-(3-hydroxy-3-methylpiperidin-1-yl)triazolo[4,5-d]pyrimidin-5-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile is sourced from PubChem (CID 178105359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).