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

C33H42FN9O2S — CID 178107125

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

2'-amino-3-[4-(5-fluoro-3-hydroxy-3-methylpiperidin-1-yl)-5-methanimidoyl-6-[1-(1-methylpyrrolidin-2-yl)ethylamino]pyrimidin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile (PubChem CID 178107125) has the molecular formula C33H42FN9O2S and a molecular weight of 647.83 g/mol. Its IUPAC name is 2'-amino-3-[4-(5-fluoro-3-hydroxy-3-methylpiperidin-1-yl)-5-methanimidoyl-6-[1-(1-methylpyrrolidin-2-yl)ethylamino]pyrimidin-2-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-[4-(5-fluoro-3-hydroxy-3-methylpiperidin-1-yl)-5-methanimidoyl-6-[1-(1-methylpyrrolidin-2-yl)ethylamino]pyrimidin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile
• PubChem CID: 178107125
• Molecular Formula: C33H42FN9O2S
• Molecular Weight: 647.83 g/mol
• Exact Mass: 647.32
• IUPAC Name: 2'-amino-3-[4-(5-fluoro-3-hydroxy-3-methylpiperidin-1-yl)-5-methanimidoyl-6-[1-(1-methylpyrrolidin-2-yl)ethylamino]pyrimidin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile
• SMILES: [H]/N=C/c1c(NC(C)C2CCCN2C)nc(-c2noc3c2CCCC32CCCc3sc(N)c(C#N)c32)nc1N1CC(F)CC(C)(O)C1
• InChI: InChI=1S/C33H42FN9O2S/c1-18(23-8-6-12-42(23)3)38-29-22(15-36)31(43-16-19(34)13-32(2,44)17-43)40-30(39-29)26-20-7-4-10-33(27(20)45-41-26)11-5-9-24-25(33)21(14-35)28(37)46-24/h15,18-19,23,36,44H,4-13,16-17,37H2,1-3H3,(H,38,39,40)/b36-15+
• InChIKey: AGDQUUPAYWQAOO-IRWBXMRWSA-N
• XLogP: 4.80
• TPSA: 164.21 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 6
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	647.83
LogP ≤ 5	4.80
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2'-amino-3-[4-(5-fluoro-3-hydroxy-3-methylpiperidin-1-yl)-5-methanimidoyl-6-[1-(1-methylpyrrolidin-2-yl)ethylamino]pyrimidin-2-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-[4-(5-fluoro-3-hydroxy-3-methylpiperidin-1-yl)-5-methanimidoyl-6-[1-(1-methylpyrrolidin-2-yl)ethylamino]pyrimidin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile (CID 178107125) is 2'-amino-3-[4-(5-fluoro-3-hydroxy-3-methylpiperidin-1-yl)-5-methanimidoyl-6-[1-(1-methylpyrrolidin-2-yl)ethylamino]pyrimidin-2-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-[4-(5-fluoro-3-hydroxy-3-methylpiperidin-1-yl)-5-methanimidoyl-6-[1-(1-methylpyrrolidin-2-yl)ethylamino]pyrimidin-2-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-[4-(5-fluoro-3-hydroxy-3-methylpiperidin-1-yl)-5-methanimidoyl-6-[1-(1-methylpyrrolidin-2-yl)ethylamino]pyrimidin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile is [H]/N=C/c1c(NC(C)C2CCCN2C)nc(-c2noc3c2CCCC32CCCc3sc(N)c(C#N)c32)nc1N1CC(F)CC(C)(O)C1.

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

The InChIKey is AGDQUUPAYWQAOO-IRWBXMRWSA-N. The full InChI is InChI=1S/C33H42FN9O2S/c1-18(23-8-6-12-42(23)3)38-29-22(15-36)31(43-16-19(34)13-32(2,44)17-43)40-30(39-29)26-20-7-4-10-33(27(20)45-41-26)11-5-9-24-25(33)21(14-35)28(37)46-24/h15,18-19,23,36,44H,4-13,16-17,37H2,1-3H3,(H,38,39,40)/b36-15+.

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

2'-amino-3-[4-(5-fluoro-3-hydroxy-3-methylpiperidin-1-yl)-5-methanimidoyl-6-[1-(1-methylpyrrolidin-2-yl)ethylamino]pyrimidin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile has a molecular weight of 647.83 g/mol, XLogP of 4.80, 6 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2'-amino-3-[4-(5-fluoro-3-hydroxy-3-methylpiperidin-1-yl)-5-methanimidoyl-6-[1-(1-methylpyrrolidin-2-yl)ethylamino]pyrimidin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile is sourced from PubChem (CID 178107125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).