(7S)-2'-amino-3-[(7S)-4-[(1S)-1-[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]ethoxy]spiro[5,6-dihydrocyclopenta[d]pyrimidine-7,2'-morpholine]-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile

C32H38FN7O3S — CID 175664010

About (7S)-2'-amino-3-[(7S)-4-[(1S)-1-[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]ethoxy]spiro[5,6-dihydrocyclopenta[d]pyrimidine-7,2'-morpholine]-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile

(7S)-2'-amino-3-[(7S)-4-[(1S)-1-[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]ethoxy]spiro[5,6-dihydrocyclopenta[d]pyrimidine-7,2'-morpholine]-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile (PubChem CID 175664010) has the molecular formula C32H38FN7O3S and a molecular weight of 619.77 g/mol. Its IUPAC name is (7S)-2'-amino-3-[(7S)-4-[(1S)-1-[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]ethoxy]spiro[5,6-dihydrocyclopenta[d]pyrimidine-7,2'-morpholine]-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile.

Molecular Properties

• Compound Name: (7S)-2'-amino-3-[(7S)-4-[(1S)-1-[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]ethoxy]spiro[5,6-dihydrocyclopenta[d]pyrimidine-7,2'-morpholine]-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile
• PubChem CID: 175664010
• Molecular Formula: C32H38FN7O3S
• Molecular Weight: 619.77 g/mol
• Exact Mass: 619.27
• IUPAC Name: (7S)-2'-amino-3-[(7S)-4-[(1S)-1-[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]ethoxy]spiro[5,6-dihydrocyclopenta[d]pyrimidine-7,2'-morpholine]-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile
• SMILES: C[C@H](Oc1nc(-c2noc3c2CCC[C@@]32CCCc3sc(N)c(C#N)c32)nc2c1CC[C@]21CNCCO1)[C@@H]1C[C@@H](F)CN1C
• InChI: InChI=1S/C32H38FN7O3S/c1-17(22-13-18(33)15-40(22)2)42-30-20-7-10-32(16-36-11-12-41-32)26(20)37-29(38-30)25-19-5-3-8-31(27(19)43-39-25)9-4-6-23-24(31)21(14-34)28(35)44-23/h17-18,22,36H,3-13,15-16,35H2,1-2H3/t17-,18+,22-,31-,32-/m0/s1
• InChIKey: ONZZIAUUSXABMR-ASUXNQNLSA-N
• XLogP: 4.18
• TPSA: 135.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 4
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	619.77
LogP ≤ 5	4.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of (7S)-2'-amino-3-[(7S)-4-[(1S)-1-[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]ethoxy]spiro[5,6-dihydrocyclopenta[d]pyrimidine-7,2'-morpholine]-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile?

The IUPAC name of (7S)-2'-amino-3-[(7S)-4-[(1S)-1-[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]ethoxy]spiro[5,6-dihydrocyclopenta[d]pyrimidine-7,2'-morpholine]-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile (CID 175664010) is (7S)-2'-amino-3-[(7S)-4-[(1S)-1-[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]ethoxy]spiro[5,6-dihydrocyclopenta[d]pyrimidine-7,2'-morpholine]-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 (7S)-2'-amino-3-[(7S)-4-[(1S)-1-[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]ethoxy]spiro[5,6-dihydrocyclopenta[d]pyrimidine-7,2'-morpholine]-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile?

The canonical SMILES for (7S)-2'-amino-3-[(7S)-4-[(1S)-1-[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]ethoxy]spiro[5,6-dihydrocyclopenta[d]pyrimidine-7,2'-morpholine]-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile is C[C@H](Oc1nc(-c2noc3c2CCC[C@@]32CCCc3sc(N)c(C#N)c32)nc2c1CC[C@]21CNCCO1)[C@@H]1C[C@@H](F)CN1C.

What is the InChIKey of (7S)-2'-amino-3-[(7S)-4-[(1S)-1-[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]ethoxy]spiro[5,6-dihydrocyclopenta[d]pyrimidine-7,2'-morpholine]-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile?

The InChIKey is ONZZIAUUSXABMR-ASUXNQNLSA-N. The full InChI is InChI=1S/C32H38FN7O3S/c1-17(22-13-18(33)15-40(22)2)42-30-20-7-10-32(16-36-11-12-41-32)26(20)37-29(38-30)25-19-5-3-8-31(27(19)43-39-25)9-4-6-23-24(31)21(14-34)28(35)44-23/h17-18,22,36H,3-13,15-16,35H2,1-2H3/t17-,18+,22-,31-,32-/m0/s1.

What are the key properties of (7S)-2'-amino-3-[(7S)-4-[(1S)-1-[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]ethoxy]spiro[5,6-dihydrocyclopenta[d]pyrimidine-7,2'-morpholine]-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile?

(7S)-2'-amino-3-[(7S)-4-[(1S)-1-[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]ethoxy]spiro[5,6-dihydrocyclopenta[d]pyrimidine-7,2'-morpholine]-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 619.77 g/mol, XLogP of 4.18, 4 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (7S)-2'-amino-3-[(7S)-4-[(1S)-1-[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]ethoxy]spiro[5,6-dihydrocyclopenta[d]pyrimidine-7,2'-morpholine]-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 175664010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).