(4S)-2-amino-3'-[amino-[5-fluoro-4-[(1S)-1-[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]ethoxy]-6-[(5S)-5-methyl-4,7-diazaspiro[2.5]octan-7-yl]pyrimidin-2-yl]methylidene]-2'-oxospiro[6,7-dihydro-5H-1-benzothiophene-4,1'-cyclohexane]-3-carbonitrile

C33H42F2N8O2S — CID 174071498

About (4S)-2-amino-3'-[amino-[5-fluoro-4-[(1S)-1-[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]ethoxy]-6-[(5S)-5-methyl-4,7-diazaspiro[2.5]octan-7-yl]pyrimidin-2-yl]methylidene]-2'-oxospiro[6,7-dihydro-5H-1-benzothiophene-4,1'-cyclohexane]-3-carbonitrile

(4S)-2-amino-3'-[amino-[5-fluoro-4-[(1S)-1-[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]ethoxy]-6-[(5S)-5-methyl-4,7-diazaspiro[2.5]octan-7-yl]pyrimidin-2-yl]methylidene]-2'-oxospiro[6,7-dihydro-5H-1-benzothiophene-4,1'-cyclohexane]-3-carbonitrile (PubChem CID 174071498) has the molecular formula C33H42F2N8O2S and a molecular weight of 652.82 g/mol. Its IUPAC name is (4S)-2-amino-3'-[amino-[5-fluoro-4-[(1S)-1-[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]ethoxy]-6-[(5S)-5-methyl-4,7-diazaspiro[2.5]octan-7-yl]pyrimidin-2-yl]methylidene]-2'-oxospiro[6,7-dihydro-5H-1-benzothiophene-4,1'-cyclohexane]-3-carbonitrile.

Molecular Properties

• Compound Name: (4S)-2-amino-3'-[amino-[5-fluoro-4-[(1S)-1-[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]ethoxy]-6-[(5S)-5-methyl-4,7-diazaspiro[2.5]octan-7-yl]pyrimidin-2-yl]methylidene]-2'-oxospiro[6,7-dihydro-5H-1-benzothiophene-4,1'-cyclohexane]-3-carbonitrile
• PubChem CID: 174071498
• Molecular Formula: C33H42F2N8O2S
• Molecular Weight: 652.82 g/mol
• Exact Mass: 652.31
• IUPAC Name: (4S)-2-amino-3'-[amino-[5-fluoro-4-[(1S)-1-[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]ethoxy]-6-[(5S)-5-methyl-4,7-diazaspiro[2.5]octan-7-yl]pyrimidin-2-yl]methylidene]-2'-oxospiro[6,7-dihydro-5H-1-benzothiophene-4,1'-cyclohexane]-3-carbonitrile
• SMILES: C[C@H](Oc1nc(C(N)=C2CCC[C@@]3(CCCc4sc(N)c(C#N)c43)C2=O)nc(N2C[C@H](C)NC3(CC3)C2)c1F)[C@@H]1C[C@@H](F)CN1C
• InChI: InChI=1S/C33H42F2N8O2S/c1-17-14-43(16-32(41-17)10-11-32)30-25(35)31(45-18(2)22-12-19(34)15-42(22)3)40-29(39-30)26(37)20-6-4-8-33(27(20)44)9-5-7-23-24(33)21(13-36)28(38)46-23/h17-19,22,41H,4-12,14-16,37-38H2,1-3H3/t17-,18-,19+,22-,33-/m0/s1
• InChIKey: HYCCRLTYBXCRLK-TXAKVPJTSA-N
• XLogP: 3.97
• TPSA: 146.42 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	652.82
LogP ≤ 5	3.97
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4S)-2-amino-3'-[amino-[5-fluoro-4-[(1S)-1-[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]ethoxy]-6-[(5S)-5-methyl-4,7-diazaspiro[2.5]octan-7-yl]pyrimidin-2-yl]methylidene]-2'-oxospiro[6,7-dihydro-5H-1-benzothiophene-4,1'-cyclohexane]-3-carbonitrile?

The IUPAC name of (4S)-2-amino-3'-[amino-[5-fluoro-4-[(1S)-1-[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]ethoxy]-6-[(5S)-5-methyl-4,7-diazaspiro[2.5]octan-7-yl]pyrimidin-2-yl]methylidene]-2'-oxospiro[6,7-dihydro-5H-1-benzothiophene-4,1'-cyclohexane]-3-carbonitrile (CID 174071498) is (4S)-2-amino-3'-[amino-[5-fluoro-4-[(1S)-1-[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]ethoxy]-6-[(5S)-5-methyl-4,7-diazaspiro[2.5]octan-7-yl]pyrimidin-2-yl]methylidene]-2'-oxospiro[6,7-dihydro-5H-1-benzothiophene-4,1'-cyclohexane]-3-carbonitrile.

What is the SMILES notation for (4S)-2-amino-3'-[amino-[5-fluoro-4-[(1S)-1-[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]ethoxy]-6-[(5S)-5-methyl-4,7-diazaspiro[2.5]octan-7-yl]pyrimidin-2-yl]methylidene]-2'-oxospiro[6,7-dihydro-5H-1-benzothiophene-4,1'-cyclohexane]-3-carbonitrile?

The canonical SMILES for (4S)-2-amino-3'-[amino-[5-fluoro-4-[(1S)-1-[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]ethoxy]-6-[(5S)-5-methyl-4,7-diazaspiro[2.5]octan-7-yl]pyrimidin-2-yl]methylidene]-2'-oxospiro[6,7-dihydro-5H-1-benzothiophene-4,1'-cyclohexane]-3-carbonitrile is C[C@H](Oc1nc(C(N)=C2CCC[C@@]3(CCCc4sc(N)c(C#N)c43)C2=O)nc(N2C[C@H](C)NC3(CC3)C2)c1F)[C@@H]1C[C@@H](F)CN1C.

What is the InChIKey of (4S)-2-amino-3'-[amino-[5-fluoro-4-[(1S)-1-[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]ethoxy]-6-[(5S)-5-methyl-4,7-diazaspiro[2.5]octan-7-yl]pyrimidin-2-yl]methylidene]-2'-oxospiro[6,7-dihydro-5H-1-benzothiophene-4,1'-cyclohexane]-3-carbonitrile?

The InChIKey is HYCCRLTYBXCRLK-TXAKVPJTSA-N. The full InChI is InChI=1S/C33H42F2N8O2S/c1-17-14-43(16-32(41-17)10-11-32)30-25(35)31(45-18(2)22-12-19(34)15-42(22)3)40-29(39-30)26(37)20-6-4-8-33(27(20)44)9-5-7-23-24(33)21(13-36)28(38)46-23/h17-19,22,41H,4-12,14-16,37-38H2,1-3H3/t17-,18-,19+,22-,33-/m0/s1.

What are the key properties of (4S)-2-amino-3'-[amino-[5-fluoro-4-[(1S)-1-[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]ethoxy]-6-[(5S)-5-methyl-4,7-diazaspiro[2.5]octan-7-yl]pyrimidin-2-yl]methylidene]-2'-oxospiro[6,7-dihydro-5H-1-benzothiophene-4,1'-cyclohexane]-3-carbonitrile?

(4S)-2-amino-3'-[amino-[5-fluoro-4-[(1S)-1-[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]ethoxy]-6-[(5S)-5-methyl-4,7-diazaspiro[2.5]octan-7-yl]pyrimidin-2-yl]methylidene]-2'-oxospiro[6,7-dihydro-5H-1-benzothiophene-4,1'-cyclohexane]-3-carbonitrile has a molecular weight of 652.82 g/mol, XLogP of 3.97, 5 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-2-amino-3'-[amino-[5-fluoro-4-[(1S)-1-[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]ethoxy]-6-[(5S)-5-methyl-4,7-diazaspiro[2.5]octan-7-yl]pyrimidin-2-yl]methylidene]-2'-oxospiro[6,7-dihydro-5H-1-benzothiophene-4,1'-cyclohexane]-3-carbonitrile is sourced from PubChem (CID 174071498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).