(7S)-2'-amino-3-[4-[[8-(2-cyanoimidazole-1-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]amino]-6-[(1S)-1-(4-methoxy-1-methylpyrrolidin-2-yl)ethoxy]pyrimidin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile

C39H45N11O4S — CID 176946950

About (7S)-2'-amino-3-[4-[[8-(2-cyanoimidazole-1-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]amino]-6-[(1S)-1-(4-methoxy-1-methylpyrrolidin-2-yl)ethoxy]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-[[8-(2-cyanoimidazole-1-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]amino]-6-[(1S)-1-(4-methoxy-1-methylpyrrolidin-2-yl)ethoxy]pyrimidin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile (PubChem CID 176946950) has the molecular formula C39H45N11O4S and a molecular weight of 763.93 g/mol. Its IUPAC name is (7S)-2'-amino-3-[4-[[8-(2-cyanoimidazole-1-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]amino]-6-[(1S)-1-(4-methoxy-1-methylpyrrolidin-2-yl)ethoxy]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-[[8-(2-cyanoimidazole-1-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]amino]-6-[(1S)-1-(4-methoxy-1-methylpyrrolidin-2-yl)ethoxy]pyrimidin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile
• PubChem CID: 176946950
• Molecular Formula: C39H45N11O4S
• Molecular Weight: 763.93 g/mol
• Exact Mass: 763.34
• IUPAC Name: (7S)-2'-amino-3-[4-[[8-(2-cyanoimidazole-1-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]amino]-6-[(1S)-1-(4-methoxy-1-methylpyrrolidin-2-yl)ethoxy]pyrimidin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile
• SMILES: COC1CC([C@H](C)Oc2cc(NC3CC4CCC(C3)N4C(=O)n3ccnc3C#N)nc(-c3noc4c3CCC[C@@]43CCCc4sc(N)c(C#N)c43)n2)N(C)C1
• InChI: InChI=1S/C39H45N11O4S/c1-21(28-16-25(52-3)20-48(28)2)53-32-17-30(44-22-14-23-8-9-24(15-22)50(23)38(51)49-13-12-43-31(49)19-41)45-37(46-32)34-26-6-4-10-39(35(26)54-47-34)11-5-7-29-33(39)27(18-40)36(42)55-29/h12-13,17,21-25,28H,4-11,14-16,20,42H2,1-3H3,(H,44,45,46)/t21-,22?,23?,24?,25?,28?,39-/m0/s1
• InChIKey: ADRHIBXBVGHYMM-KNWXXIHFSA-N
• XLogP: 5.24
• TPSA: 197.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 15
• Rotatable Bonds: 7
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	763.93
LogP ≤ 5	5.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of (7S)-2'-amino-3-[4-[[8-(2-cyanoimidazole-1-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]amino]-6-[(1S)-1-(4-methoxy-1-methylpyrrolidin-2-yl)ethoxy]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-[[8-(2-cyanoimidazole-1-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]amino]-6-[(1S)-1-(4-methoxy-1-methylpyrrolidin-2-yl)ethoxy]pyrimidin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile (CID 176946950) is (7S)-2'-amino-3-[4-[[8-(2-cyanoimidazole-1-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]amino]-6-[(1S)-1-(4-methoxy-1-methylpyrrolidin-2-yl)ethoxy]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-[[8-(2-cyanoimidazole-1-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]amino]-6-[(1S)-1-(4-methoxy-1-methylpyrrolidin-2-yl)ethoxy]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-[[8-(2-cyanoimidazole-1-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]amino]-6-[(1S)-1-(4-methoxy-1-methylpyrrolidin-2-yl)ethoxy]pyrimidin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile is COC1CC([C@H](C)Oc2cc(NC3CC4CCC(C3)N4C(=O)n3ccnc3C#N)nc(-c3noc4c3CCC[C@@]43CCCc4sc(N)c(C#N)c43)n2)N(C)C1.

What is the InChIKey of (7S)-2'-amino-3-[4-[[8-(2-cyanoimidazole-1-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]amino]-6-[(1S)-1-(4-methoxy-1-methylpyrrolidin-2-yl)ethoxy]pyrimidin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile?

The InChIKey is ADRHIBXBVGHYMM-KNWXXIHFSA-N. The full InChI is InChI=1S/C39H45N11O4S/c1-21(28-16-25(52-3)20-48(28)2)53-32-17-30(44-22-14-23-8-9-24(15-22)50(23)38(51)49-13-12-43-31(49)19-41)45-37(46-32)34-26-6-4-10-39(35(26)54-47-34)11-5-7-29-33(39)27(18-40)36(42)55-29/h12-13,17,21-25,28H,4-11,14-16,20,42H2,1-3H3,(H,44,45,46)/t21-,22?,23?,24?,25?,28?,39-/m0/s1.

What are the key properties of (7S)-2'-amino-3-[4-[[8-(2-cyanoimidazole-1-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]amino]-6-[(1S)-1-(4-methoxy-1-methylpyrrolidin-2-yl)ethoxy]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-[[8-(2-cyanoimidazole-1-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]amino]-6-[(1S)-1-(4-methoxy-1-methylpyrrolidin-2-yl)ethoxy]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 763.93 g/mol, XLogP of 5.24, 7 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (7S)-2'-amino-3-[4-[[8-(2-cyanoimidazole-1-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]amino]-6-[(1S)-1-(4-methoxy-1-methylpyrrolidin-2-yl)ethoxy]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 176946950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).