(7S)-2'-amino-3-[4-[3-[1-[(3-methyloxetan-3-yl)methyl]triazol-4-yl]pyrazol-1-yl]-6-[(1S)-1-[(2S)-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

C36H41N11O3S — CID 168850543

About (7S)-2'-amino-3-[4-[3-[1-[(3-methyloxetan-3-yl)methyl]triazol-4-yl]pyrazol-1-yl]-6-[(1S)-1-[(2S)-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-[3-[1-[(3-methyloxetan-3-yl)methyl]triazol-4-yl]pyrazol-1-yl]-6-[(1S)-1-[(2S)-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 168850543) has the molecular formula C36H41N11O3S and a molecular weight of 707.87 g/mol. Its IUPAC name is (7S)-2'-amino-3-[4-[3-[1-[(3-methyloxetan-3-yl)methyl]triazol-4-yl]pyrazol-1-yl]-6-[(1S)-1-[(2S)-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-[3-[1-[(3-methyloxetan-3-yl)methyl]triazol-4-yl]pyrazol-1-yl]-6-[(1S)-1-[(2S)-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: 168850543
• Molecular Formula: C36H41N11O3S
• Molecular Weight: 707.87 g/mol
• Exact Mass: 707.31
• IUPAC Name: (7S)-2'-amino-3-[4-[3-[1-[(3-methyloxetan-3-yl)methyl]triazol-4-yl]pyrazol-1-yl]-6-[(1S)-1-[(2S)-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: C[C@H](Oc1cc(-n2ccc(-c3cn(CC4(C)COC4)nn3)n2)nc(-c2noc3c2CCC[C@@]32CCCc3sc(N)c(C#N)c32)n1)[C@@H]1CCCN1C
• InChI: InChI=1S/C36H41N11O3S/c1-21(26-8-6-13-45(26)3)49-29-15-28(47-14-10-24(42-47)25-17-46(44-41-25)18-35(2)19-48-20-35)39-34(40-29)31-22-7-4-11-36(32(22)50-43-31)12-5-9-27-30(36)23(16-37)33(38)51-27/h10,14-15,17,21,26H,4-9,11-13,18-20,38H2,1-3H3/t21-,26-,36-/m0/s1
• InChIKey: JQNDAWNKRWEULB-RFIJTKDZSA-N
• XLogP: 4.95
• TPSA: 171.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 15
• Rotatable Bonds: 8
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	707.87
LogP ≤ 5	4.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of (7S)-2'-amino-3-[4-[3-[1-[(3-methyloxetan-3-yl)methyl]triazol-4-yl]pyrazol-1-yl]-6-[(1S)-1-[(2S)-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-[3-[1-[(3-methyloxetan-3-yl)methyl]triazol-4-yl]pyrazol-1-yl]-6-[(1S)-1-[(2S)-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 168850543) is (7S)-2'-amino-3-[4-[3-[1-[(3-methyloxetan-3-yl)methyl]triazol-4-yl]pyrazol-1-yl]-6-[(1S)-1-[(2S)-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-[3-[1-[(3-methyloxetan-3-yl)methyl]triazol-4-yl]pyrazol-1-yl]-6-[(1S)-1-[(2S)-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-[3-[1-[(3-methyloxetan-3-yl)methyl]triazol-4-yl]pyrazol-1-yl]-6-[(1S)-1-[(2S)-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 C[C@H](Oc1cc(-n2ccc(-c3cn(CC4(C)COC4)nn3)n2)nc(-c2noc3c2CCC[C@@]32CCCc3sc(N)c(C#N)c32)n1)[C@@H]1CCCN1C.

What is the InChIKey of (7S)-2'-amino-3-[4-[3-[1-[(3-methyloxetan-3-yl)methyl]triazol-4-yl]pyrazol-1-yl]-6-[(1S)-1-[(2S)-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 JQNDAWNKRWEULB-RFIJTKDZSA-N. The full InChI is InChI=1S/C36H41N11O3S/c1-21(26-8-6-13-45(26)3)49-29-15-28(47-14-10-24(42-47)25-17-46(44-41-25)18-35(2)19-48-20-35)39-34(40-29)31-22-7-4-11-36(32(22)50-43-31)12-5-9-27-30(36)23(16-37)33(38)51-27/h10,14-15,17,21,26H,4-9,11-13,18-20,38H2,1-3H3/t21-,26-,36-/m0/s1.

What are the key properties of (7S)-2'-amino-3-[4-[3-[1-[(3-methyloxetan-3-yl)methyl]triazol-4-yl]pyrazol-1-yl]-6-[(1S)-1-[(2S)-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-[3-[1-[(3-methyloxetan-3-yl)methyl]triazol-4-yl]pyrazol-1-yl]-6-[(1S)-1-[(2S)-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 707.87 g/mol, XLogP of 4.95, 8 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (7S)-2'-amino-3-[4-[3-[1-[(3-methyloxetan-3-yl)methyl]triazol-4-yl]pyrazol-1-yl]-6-[(1S)-1-[(2S)-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 168850543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).