(7S)-2'-amino-3-[4-(4,6-dimethylpyrimidin-5-yl)oxy-6-[[1-[[3-[3-(2,6-dioxopiperidin-3-yl)-5-fluoro-1-methylindazol-6-yl]-3,9-diazaspiro[5.5]undecan-9-yl]methyl]cyclopropyl]methoxy]pyrimidin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile

C52H57FN12O5S — CID 178088629

About (7S)-2'-amino-3-[4-(4,6-dimethylpyrimidin-5-yl)oxy-6-[[1-[[3-[3-(2,6-dioxopiperidin-3-yl)-5-fluoro-1-methylindazol-6-yl]-3,9-diazaspiro[5.5]undecan-9-yl]methyl]cyclopropyl]methoxy]pyrimidin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile

(7S)-2'-amino-3-[4-(4,6-dimethylpyrimidin-5-yl)oxy-6-[[1-[[3-[3-(2,6-dioxopiperidin-3-yl)-5-fluoro-1-methylindazol-6-yl]-3,9-diazaspiro[5.5]undecan-9-yl]methyl]cyclopropyl]methoxy]pyrimidin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile (PubChem CID 178088629) has the molecular formula C52H57FN12O5S and a molecular weight of 981.17 g/mol. Its IUPAC name is (7S)-2'-amino-3-[4-(4,6-dimethylpyrimidin-5-yl)oxy-6-[[1-[[3-[3-(2,6-dioxopiperidin-3-yl)-5-fluoro-1-methylindazol-6-yl]-3,9-diazaspiro[5.5]undecan-9-yl]methyl]cyclopropyl]methoxy]pyrimidin-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-[4-(4,6-dimethylpyrimidin-5-yl)oxy-6-[[1-[[3-[3-(2,6-dioxopiperidin-3-yl)-5-fluoro-1-methylindazol-6-yl]-3,9-diazaspiro[5.5]undecan-9-yl]methyl]cyclopropyl]methoxy]pyrimidin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile
• PubChem CID: 178088629
• Molecular Formula: C52H57FN12O5S
• Molecular Weight: 981.17 g/mol
• Exact Mass: 980.43
• IUPAC Name: (7S)-2'-amino-3-[4-(4,6-dimethylpyrimidin-5-yl)oxy-6-[[1-[[3-[3-(2,6-dioxopiperidin-3-yl)-5-fluoro-1-methylindazol-6-yl]-3,9-diazaspiro[5.5]undecan-9-yl]methyl]cyclopropyl]methoxy]pyrimidin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile
• SMILES: Cc1ncnc(C)c1Oc1cc(OCC2(CN3CCC4(CC3)CCN(c3cc5c(cc3F)c(C3CCC(=O)NC3=O)nn5C)CC4)CC2)nc(-c2noc3c2CCC[C@@]32CCCc3sc(N)c(C#N)c32)n1
• InChI: InChI=1S/C52H57FN12O5S/c1-29-45(30(2)57-28-56-29)69-41-24-40(59-48(60-41)44-31-6-4-10-52(46(31)70-62-44)11-5-7-38-42(52)34(25-54)47(55)71-38)68-27-51(12-13-51)26-64-18-14-50(15-19-64)16-20-65(21-17-50)37-23-36-33(22-35(37)53)43(61-63(36)3)32-8-9-39(66)58-49(32)67/h22-24,28,32H,4-21,26-27,55H2,1-3H3,(H,58,66,67)/t32?,52-/m0/s1
• InChIKey: KZAPSTUNJLFEJH-JYJVTKFUSA-N
• XLogP: 7.89
• TPSA: 216.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 17
• Rotatable Bonds: 10
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	981.17
LogP ≤ 5	7.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (7S)-2'-amino-3-[4-(4,6-dimethylpyrimidin-5-yl)oxy-6-[[1-[[3-[3-(2,6-dioxopiperidin-3-yl)-5-fluoro-1-methylindazol-6-yl]-3,9-diazaspiro[5.5]undecan-9-yl]methyl]cyclopropyl]methoxy]pyrimidin-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-[4-(4,6-dimethylpyrimidin-5-yl)oxy-6-[[1-[[3-[3-(2,6-dioxopiperidin-3-yl)-5-fluoro-1-methylindazol-6-yl]-3,9-diazaspiro[5.5]undecan-9-yl]methyl]cyclopropyl]methoxy]pyrimidin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile (CID 178088629) is (7S)-2'-amino-3-[4-(4,6-dimethylpyrimidin-5-yl)oxy-6-[[1-[[3-[3-(2,6-dioxopiperidin-3-yl)-5-fluoro-1-methylindazol-6-yl]-3,9-diazaspiro[5.5]undecan-9-yl]methyl]cyclopropyl]methoxy]pyrimidin-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-[4-(4,6-dimethylpyrimidin-5-yl)oxy-6-[[1-[[3-[3-(2,6-dioxopiperidin-3-yl)-5-fluoro-1-methylindazol-6-yl]-3,9-diazaspiro[5.5]undecan-9-yl]methyl]cyclopropyl]methoxy]pyrimidin-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-[4-(4,6-dimethylpyrimidin-5-yl)oxy-6-[[1-[[3-[3-(2,6-dioxopiperidin-3-yl)-5-fluoro-1-methylindazol-6-yl]-3,9-diazaspiro[5.5]undecan-9-yl]methyl]cyclopropyl]methoxy]pyrimidin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile is Cc1ncnc(C)c1Oc1cc(OCC2(CN3CCC4(CC3)CCN(c3cc5c(cc3F)c(C3CCC(=O)NC3=O)nn5C)CC4)CC2)nc(-c2noc3c2CCC[C@@]32CCCc3sc(N)c(C#N)c32)n1.

What is the InChIKey of (7S)-2'-amino-3-[4-(4,6-dimethylpyrimidin-5-yl)oxy-6-[[1-[[3-[3-(2,6-dioxopiperidin-3-yl)-5-fluoro-1-methylindazol-6-yl]-3,9-diazaspiro[5.5]undecan-9-yl]methyl]cyclopropyl]methoxy]pyrimidin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile?

The InChIKey is KZAPSTUNJLFEJH-JYJVTKFUSA-N. The full InChI is InChI=1S/C52H57FN12O5S/c1-29-45(30(2)57-28-56-29)69-41-24-40(59-48(60-41)44-31-6-4-10-52(46(31)70-62-44)11-5-7-38-42(52)34(25-54)47(55)71-38)68-27-51(12-13-51)26-64-18-14-50(15-19-64)16-20-65(21-17-50)37-23-36-33(22-35(37)53)43(61-63(36)3)32-8-9-39(66)58-49(32)67/h22-24,28,32H,4-21,26-27,55H2,1-3H3,(H,58,66,67)/t32?,52-/m0/s1.

What are the key properties of (7S)-2'-amino-3-[4-(4,6-dimethylpyrimidin-5-yl)oxy-6-[[1-[[3-[3-(2,6-dioxopiperidin-3-yl)-5-fluoro-1-methylindazol-6-yl]-3,9-diazaspiro[5.5]undecan-9-yl]methyl]cyclopropyl]methoxy]pyrimidin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile?

(7S)-2'-amino-3-[4-(4,6-dimethylpyrimidin-5-yl)oxy-6-[[1-[[3-[3-(2,6-dioxopiperidin-3-yl)-5-fluoro-1-methylindazol-6-yl]-3,9-diazaspiro[5.5]undecan-9-yl]methyl]cyclopropyl]methoxy]pyrimidin-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 981.17 g/mol, XLogP of 7.89, 10 rotatable bonds, 2 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for (7S)-2'-amino-3-[4-(4,6-dimethylpyrimidin-5-yl)oxy-6-[[1-[[3-[3-(2,6-dioxopiperidin-3-yl)-5-fluoro-1-methylindazol-6-yl]-3,9-diazaspiro[5.5]undecan-9-yl]methyl]cyclopropyl]methoxy]pyrimidin-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 178088629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).