(7S)-2'-amino-3-[4-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-6-[3-[1-[(3R)-oxolan-3-yl]triazol-4-yl]pyrazol-1-yl]pyrimidin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile

C35H39N11O3S — CID 168850429

About (7S)-2'-amino-3-[4-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-6-[3-[1-[(3R)-oxolan-3-yl]triazol-4-yl]pyrazol-1-yl]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-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-6-[3-[1-[(3R)-oxolan-3-yl]triazol-4-yl]pyrazol-1-yl]pyrimidin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile (PubChem CID 168850429) has the molecular formula C35H39N11O3S and a molecular weight of 693.84 g/mol. Its IUPAC name is (7S)-2'-amino-3-[4-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-6-[3-[1-[(3R)-oxolan-3-yl]triazol-4-yl]pyrazol-1-yl]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-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-6-[3-[1-[(3R)-oxolan-3-yl]triazol-4-yl]pyrazol-1-yl]pyrimidin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile
• PubChem CID: 168850429
• Molecular Formula: C35H39N11O3S
• Molecular Weight: 693.84 g/mol
• Exact Mass: 693.30
• IUPAC Name: (7S)-2'-amino-3-[4-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-6-[3-[1-[(3R)-oxolan-3-yl]triazol-4-yl]pyrazol-1-yl]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([C@@H]4CCOC4)nn3)n2)nc(-c2noc3c2CCC[C@@]32CCCc3sc(N)c(C#N)c32)n1)[C@@H]1CCCN1C
• InChI: InChI=1S/C35H39N11O3S/c1-20(26-7-5-13-44(26)2)48-29-16-28(45-14-9-24(41-45)25-18-46(43-40-25)21-10-15-47-19-21)38-34(39-29)31-22-6-3-11-35(32(22)49-42-31)12-4-8-27-30(35)23(17-36)33(37)50-27/h9,14,16,18,20-21,26H,3-8,10-13,15,19,37H2,1-2H3/t20-,21+,26-,35-/m0/s1
• InChIKey: PDZRQJFCXGRUFO-XWIXRQGJSA-N
• XLogP: 4.87
• TPSA: 171.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 15
• Rotatable Bonds: 7
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	693.84
LogP ≤ 5	4.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of (7S)-2'-amino-3-[4-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-6-[3-[1-[(3R)-oxolan-3-yl]triazol-4-yl]pyrazol-1-yl]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-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-6-[3-[1-[(3R)-oxolan-3-yl]triazol-4-yl]pyrazol-1-yl]pyrimidin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile (CID 168850429) is (7S)-2'-amino-3-[4-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-6-[3-[1-[(3R)-oxolan-3-yl]triazol-4-yl]pyrazol-1-yl]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-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-6-[3-[1-[(3R)-oxolan-3-yl]triazol-4-yl]pyrazol-1-yl]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-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-6-[3-[1-[(3R)-oxolan-3-yl]triazol-4-yl]pyrazol-1-yl]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([C@@H]4CCOC4)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-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-6-[3-[1-[(3R)-oxolan-3-yl]triazol-4-yl]pyrazol-1-yl]pyrimidin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile?

The InChIKey is PDZRQJFCXGRUFO-XWIXRQGJSA-N. The full InChI is InChI=1S/C35H39N11O3S/c1-20(26-7-5-13-44(26)2)48-29-16-28(45-14-9-24(41-45)25-18-46(43-40-25)21-10-15-47-19-21)38-34(39-29)31-22-6-3-11-35(32(22)49-42-31)12-4-8-27-30(35)23(17-36)33(37)50-27/h9,14,16,18,20-21,26H,3-8,10-13,15,19,37H2,1-2H3/t20-,21+,26-,35-/m0/s1.

What are the key properties of (7S)-2'-amino-3-[4-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-6-[3-[1-[(3R)-oxolan-3-yl]triazol-4-yl]pyrazol-1-yl]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-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-6-[3-[1-[(3R)-oxolan-3-yl]triazol-4-yl]pyrazol-1-yl]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 693.84 g/mol, XLogP of 4.87, 7 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-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-6-[3-[1-[(3R)-oxolan-3-yl]triazol-4-yl]pyrazol-1-yl]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 168850429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).