2'-amino-3-[4-(3-cyano-4-hydroxypiperidin-1-yl)-5-methanimidoyl-6-[1-(1-methylpyrrolidin-2-yl)ethylamino]pyrimidin-2-yl]spiro[4,6-dihydropyrano[3,4-d][1,2]oxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile

C32H38N10O3S — CID 178105232

About 2'-amino-3-[4-(3-cyano-4-hydroxypiperidin-1-yl)-5-methanimidoyl-6-[1-(1-methylpyrrolidin-2-yl)ethylamino]pyrimidin-2-yl]spiro[4,6-dihydropyrano[3,4-d][1,2]oxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile

2'-amino-3-[4-(3-cyano-4-hydroxypiperidin-1-yl)-5-methanimidoyl-6-[1-(1-methylpyrrolidin-2-yl)ethylamino]pyrimidin-2-yl]spiro[4,6-dihydropyrano[3,4-d][1,2]oxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile (PubChem CID 178105232) has the molecular formula C32H38N10O3S and a molecular weight of 642.79 g/mol. Its IUPAC name is 2'-amino-3-[4-(3-cyano-4-hydroxypiperidin-1-yl)-5-methanimidoyl-6-[1-(1-methylpyrrolidin-2-yl)ethylamino]pyrimidin-2-yl]spiro[4,6-dihydropyrano[3,4-d][1,2]oxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile.

Molecular Properties

• Compound Name: 2'-amino-3-[4-(3-cyano-4-hydroxypiperidin-1-yl)-5-methanimidoyl-6-[1-(1-methylpyrrolidin-2-yl)ethylamino]pyrimidin-2-yl]spiro[4,6-dihydropyrano[3,4-d][1,2]oxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile
• PubChem CID: 178105232
• Molecular Formula: C32H38N10O3S
• Molecular Weight: 642.79 g/mol
• Exact Mass: 642.28
• IUPAC Name: 2'-amino-3-[4-(3-cyano-4-hydroxypiperidin-1-yl)-5-methanimidoyl-6-[1-(1-methylpyrrolidin-2-yl)ethylamino]pyrimidin-2-yl]spiro[4,6-dihydropyrano[3,4-d][1,2]oxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile
• SMILES: [H]/N=C/c1c(NC(C)C2CCCN2C)nc(-c2noc3c2COCC32CCCc3sc(N)c(C#N)c32)nc1N1CCC(O)C(C#N)C1
• InChI: InChI=1S/C32H38N10O3S/c1-17(22-5-4-9-41(22)2)37-29-20(13-35)31(42-10-7-23(43)18(11-33)14-42)39-30(38-29)26-21-15-44-16-32(27(21)45-40-26)8-3-6-24-25(32)19(12-34)28(36)46-24/h13,17-18,22-23,35,43H,3-10,14-16,36H2,1-2H3,(H,37,38,39)/b35-13+
• InChIKey: AVQCIPZNROEXNV-JAVXJAORSA-N
• XLogP: 3.40
• TPSA: 197.23 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 6
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	642.79
LogP ≤ 5	3.40
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

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-(3-cyano-4-hydroxypiperidin-1-yl)-5-methanimidoyl-6-[1-(1-methylpyrrolidin-2-yl)ethylamino]pyrimidin-2-yl]spiro[4,6-dihydropyrano[3,4-d][1,2]oxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile?

The IUPAC name of 2'-amino-3-[4-(3-cyano-4-hydroxypiperidin-1-yl)-5-methanimidoyl-6-[1-(1-methylpyrrolidin-2-yl)ethylamino]pyrimidin-2-yl]spiro[4,6-dihydropyrano[3,4-d][1,2]oxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile (CID 178105232) is 2'-amino-3-[4-(3-cyano-4-hydroxypiperidin-1-yl)-5-methanimidoyl-6-[1-(1-methylpyrrolidin-2-yl)ethylamino]pyrimidin-2-yl]spiro[4,6-dihydropyrano[3,4-d][1,2]oxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile.

What is the SMILES notation for 2'-amino-3-[4-(3-cyano-4-hydroxypiperidin-1-yl)-5-methanimidoyl-6-[1-(1-methylpyrrolidin-2-yl)ethylamino]pyrimidin-2-yl]spiro[4,6-dihydropyrano[3,4-d][1,2]oxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile?

The canonical SMILES for 2'-amino-3-[4-(3-cyano-4-hydroxypiperidin-1-yl)-5-methanimidoyl-6-[1-(1-methylpyrrolidin-2-yl)ethylamino]pyrimidin-2-yl]spiro[4,6-dihydropyrano[3,4-d][1,2]oxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile is [H]/N=C/c1c(NC(C)C2CCCN2C)nc(-c2noc3c2COCC32CCCc3sc(N)c(C#N)c32)nc1N1CCC(O)C(C#N)C1.

What is the InChIKey of 2'-amino-3-[4-(3-cyano-4-hydroxypiperidin-1-yl)-5-methanimidoyl-6-[1-(1-methylpyrrolidin-2-yl)ethylamino]pyrimidin-2-yl]spiro[4,6-dihydropyrano[3,4-d][1,2]oxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile?

The InChIKey is AVQCIPZNROEXNV-JAVXJAORSA-N. The full InChI is InChI=1S/C32H38N10O3S/c1-17(22-5-4-9-41(22)2)37-29-20(13-35)31(42-10-7-23(43)18(11-33)14-42)39-30(38-29)26-21-15-44-16-32(27(21)45-40-26)8-3-6-24-25(32)19(12-34)28(36)46-24/h13,17-18,22-23,35,43H,3-10,14-16,36H2,1-2H3,(H,37,38,39)/b35-13+.

What are the key properties of 2'-amino-3-[4-(3-cyano-4-hydroxypiperidin-1-yl)-5-methanimidoyl-6-[1-(1-methylpyrrolidin-2-yl)ethylamino]pyrimidin-2-yl]spiro[4,6-dihydropyrano[3,4-d][1,2]oxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile?

2'-amino-3-[4-(3-cyano-4-hydroxypiperidin-1-yl)-5-methanimidoyl-6-[1-(1-methylpyrrolidin-2-yl)ethylamino]pyrimidin-2-yl]spiro[4,6-dihydropyrano[3,4-d][1,2]oxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile has a molecular weight of 642.79 g/mol, XLogP of 3.40, 6 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2'-amino-3-[4-(3-cyano-4-hydroxypiperidin-1-yl)-5-methanimidoyl-6-[1-(1-methylpyrrolidin-2-yl)ethylamino]pyrimidin-2-yl]spiro[4,6-dihydropyrano[3,4-d][1,2]oxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile is sourced from PubChem (CID 178105232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).