tert-butyl N-[(7S)-3'-cyano-3-[1-[(1S)-1-[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]ethyl]-4-methylsulfanylpyrazolo[5,4-d]pyrimidin-6-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-2'-yl]carbamate

C33H39FN8O3S2 — CID 178104821

About tert-butyl N-[(7S)-3'-cyano-3-[1-[(1S)-1-[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]ethyl]-4-methylsulfanylpyrazolo[5,4-d]pyrimidin-6-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-2'-yl]carbamate

tert-butyl N-[(7S)-3'-cyano-3-[1-[(1S)-1-[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]ethyl]-4-methylsulfanylpyrazolo[5,4-d]pyrimidin-6-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-2'-yl]carbamate (PubChem CID 178104821) has the molecular formula C33H39FN8O3S2 and a molecular weight of 678.86 g/mol. Its IUPAC name is tert-butyl N-[(7S)-3'-cyano-3-[1-[(1S)-1-[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]ethyl]-4-methylsulfanylpyrazolo[5,4-d]pyrimidin-6-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-2'-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(7S)-3'-cyano-3-[1-[(1S)-1-[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]ethyl]-4-methylsulfanylpyrazolo[5,4-d]pyrimidin-6-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-2'-yl]carbamate
• PubChem CID: 178104821
• Molecular Formula: C33H39FN8O3S2
• Molecular Weight: 678.86 g/mol
• Exact Mass: 678.26
• IUPAC Name: tert-butyl N-[(7S)-3'-cyano-3-[1-[(1S)-1-[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]ethyl]-4-methylsulfanylpyrazolo[5,4-d]pyrimidin-6-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-2'-yl]carbamate
• SMILES: CSc1nc(-c2noc3c2CCC[C@@]32CCCc3sc(NC(=O)OC(C)(C)C)c(C#N)c32)nc2c1cnn2[C@@H](C)[C@@H]1C[C@@H](F)CN1C
• InChI: InChI=1S/C33H39FN8O3S2/c1-17(22-13-18(34)16-41(22)5)42-28-21(15-36-42)29(46-6)38-27(37-28)25-19-9-7-11-33(26(19)45-40-25)12-8-10-23-24(33)20(14-35)30(47-23)39-31(43)44-32(2,3)4/h15,17-18,22H,7-13,16H2,1-6H3,(H,39,43)/t17-,18+,22-,33-/m0/s1
• InChIKey: NVZDIXHLSLTWRZ-XODBCCCKSA-N
• XLogP: 7.05
• TPSA: 134.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 5
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	678.86
LogP ≤ 5	7.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(7S)-3'-cyano-3-[1-[(1S)-1-[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]ethyl]-4-methylsulfanylpyrazolo[5,4-d]pyrimidin-6-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-2'-yl]carbamate?

The IUPAC name of tert-butyl N-[(7S)-3'-cyano-3-[1-[(1S)-1-[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]ethyl]-4-methylsulfanylpyrazolo[5,4-d]pyrimidin-6-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-2'-yl]carbamate (CID 178104821) is tert-butyl N-[(7S)-3'-cyano-3-[1-[(1S)-1-[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]ethyl]-4-methylsulfanylpyrazolo[5,4-d]pyrimidin-6-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-2'-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(7S)-3'-cyano-3-[1-[(1S)-1-[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]ethyl]-4-methylsulfanylpyrazolo[5,4-d]pyrimidin-6-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-2'-yl]carbamate?

The canonical SMILES for tert-butyl N-[(7S)-3'-cyano-3-[1-[(1S)-1-[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]ethyl]-4-methylsulfanylpyrazolo[5,4-d]pyrimidin-6-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-2'-yl]carbamate is CSc1nc(-c2noc3c2CCC[C@@]32CCCc3sc(NC(=O)OC(C)(C)C)c(C#N)c32)nc2c1cnn2[C@@H](C)[C@@H]1C[C@@H](F)CN1C.

What is the InChIKey of tert-butyl N-[(7S)-3'-cyano-3-[1-[(1S)-1-[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]ethyl]-4-methylsulfanylpyrazolo[5,4-d]pyrimidin-6-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-2'-yl]carbamate?

The InChIKey is NVZDIXHLSLTWRZ-XODBCCCKSA-N. The full InChI is InChI=1S/C33H39FN8O3S2/c1-17(22-13-18(34)16-41(22)5)42-28-21(15-36-42)29(46-6)38-27(37-28)25-19-9-7-11-33(26(19)45-40-25)12-8-10-23-24(33)20(14-35)30(47-23)39-31(43)44-32(2,3)4/h15,17-18,22H,7-13,16H2,1-6H3,(H,39,43)/t17-,18+,22-,33-/m0/s1.

What are the key properties of tert-butyl N-[(7S)-3'-cyano-3-[1-[(1S)-1-[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]ethyl]-4-methylsulfanylpyrazolo[5,4-d]pyrimidin-6-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-2'-yl]carbamate?

tert-butyl N-[(7S)-3'-cyano-3-[1-[(1S)-1-[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]ethyl]-4-methylsulfanylpyrazolo[5,4-d]pyrimidin-6-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-2'-yl]carbamate has a molecular weight of 678.86 g/mol, XLogP of 7.05, 5 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(7S)-3'-cyano-3-[1-[(1S)-1-[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]ethyl]-4-methylsulfanylpyrazolo[5,4-d]pyrimidin-6-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-2'-yl]carbamate is sourced from PubChem (CID 178104821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).