tert-butyl (2S)-4-[2-[(7S)-2'-amino-3'-cyanospiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3-yl]-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-4-yl]-2-methylpiperazine-1-carboxylate

C36H48N8O4S — CID 171595586

About tert-butyl (2S)-4-[2-[(7S)-2'-amino-3'-cyanospiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3-yl]-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-4-yl]-2-methylpiperazine-1-carboxylate

tert-butyl (2S)-4-[2-[(7S)-2'-amino-3'-cyanospiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3-yl]-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-4-yl]-2-methylpiperazine-1-carboxylate (PubChem CID 171595586) has the molecular formula C36H48N8O4S and a molecular weight of 688.90 g/mol. Its IUPAC name is tert-butyl (2S)-4-[2-[(7S)-2'-amino-3'-cyanospiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3-yl]-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-4-yl]-2-methylpiperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2S)-4-[2-[(7S)-2'-amino-3'-cyanospiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3-yl]-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-4-yl]-2-methylpiperazine-1-carboxylate
• PubChem CID: 171595586
• Molecular Formula: C36H48N8O4S
• Molecular Weight: 688.90 g/mol
• Exact Mass: 688.35
• IUPAC Name: tert-butyl (2S)-4-[2-[(7S)-2'-amino-3'-cyanospiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3-yl]-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-4-yl]-2-methylpiperazine-1-carboxylate
• SMILES: C[C@H](Oc1cc(N2CCN(C(=O)OC(C)(C)C)[C@@H](C)C2)nc(-c2noc3c2CCC[C@@]32CCCc3sc(N)c(C#N)c32)n1)[C@@H]1CCCN1C
• InChI: InChI=1S/C36H48N8O4S/c1-21-20-43(16-17-44(21)34(45)47-35(3,4)5)27-18-28(46-22(2)25-11-9-15-42(25)6)40-33(39-27)30-23-10-7-13-36(31(23)48-41-30)14-8-12-26-29(36)24(19-37)32(38)49-26/h18,21-22,25H,7-17,20,38H2,1-6H3/t21-,22-,25-,36-/m0/s1
• InChIKey: BRXTXXJWFOBUQI-GSZNHDGWSA-N
• XLogP: 5.91
• TPSA: 146.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 5
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	688.90
LogP ≤ 5	5.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-4-[2-[(7S)-2'-amino-3'-cyanospiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3-yl]-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-4-yl]-2-methylpiperazine-1-carboxylate?

The IUPAC name of tert-butyl (2S)-4-[2-[(7S)-2'-amino-3'-cyanospiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3-yl]-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-4-yl]-2-methylpiperazine-1-carboxylate (CID 171595586) is tert-butyl (2S)-4-[2-[(7S)-2'-amino-3'-cyanospiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3-yl]-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-4-yl]-2-methylpiperazine-1-carboxylate.

What is the SMILES notation for tert-butyl (2S)-4-[2-[(7S)-2'-amino-3'-cyanospiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3-yl]-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-4-yl]-2-methylpiperazine-1-carboxylate?

The canonical SMILES for tert-butyl (2S)-4-[2-[(7S)-2'-amino-3'-cyanospiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3-yl]-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-4-yl]-2-methylpiperazine-1-carboxylate is C[C@H](Oc1cc(N2CCN(C(=O)OC(C)(C)C)[C@@H](C)C2)nc(-c2noc3c2CCC[C@@]32CCCc3sc(N)c(C#N)c32)n1)[C@@H]1CCCN1C.

What is the InChIKey of tert-butyl (2S)-4-[2-[(7S)-2'-amino-3'-cyanospiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3-yl]-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-4-yl]-2-methylpiperazine-1-carboxylate?

The InChIKey is BRXTXXJWFOBUQI-GSZNHDGWSA-N. The full InChI is InChI=1S/C36H48N8O4S/c1-21-20-43(16-17-44(21)34(45)47-35(3,4)5)27-18-28(46-22(2)25-11-9-15-42(25)6)40-33(39-27)30-23-10-7-13-36(31(23)48-41-30)14-8-12-26-29(36)24(19-37)32(38)49-26/h18,21-22,25H,7-17,20,38H2,1-6H3/t21-,22-,25-,36-/m0/s1.

What are the key properties of tert-butyl (2S)-4-[2-[(7S)-2'-amino-3'-cyanospiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3-yl]-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-4-yl]-2-methylpiperazine-1-carboxylate?

tert-butyl (2S)-4-[2-[(7S)-2'-amino-3'-cyanospiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3-yl]-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-4-yl]-2-methylpiperazine-1-carboxylate has a molecular weight of 688.90 g/mol, XLogP of 5.91, 5 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S)-4-[2-[(7S)-2'-amino-3'-cyanospiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3-yl]-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-4-yl]-2-methylpiperazine-1-carboxylate is sourced from PubChem (CID 171595586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).