(7S)-2'-amino-3-[4-[[3-(dimethylamino)oxetan-3-yl]methoxy]-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-2-yl]spiro[5,6-dihydro-4H-2,1-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile

C32H41N7O4S — CID 177118213

About (7S)-2'-amino-3-[4-[[3-(dimethylamino)oxetan-3-yl]methoxy]-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-2-yl]spiro[5,6-dihydro-4H-2,1-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile

(7S)-2'-amino-3-[4-[[3-(dimethylamino)oxetan-3-yl]methoxy]-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-2-yl]spiro[5,6-dihydro-4H-2,1-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile (PubChem CID 177118213) has the molecular formula C32H41N7O4S and a molecular weight of 619.79 g/mol. Its IUPAC name is (7S)-2'-amino-3-[4-[[3-(dimethylamino)oxetan-3-yl]methoxy]-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-2-yl]spiro[5,6-dihydro-4H-2,1-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile.

Molecular Properties

• Compound Name: (7S)-2'-amino-3-[4-[[3-(dimethylamino)oxetan-3-yl]methoxy]-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-2-yl]spiro[5,6-dihydro-4H-2,1-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile
• PubChem CID: 177118213
• Molecular Formula: C32H41N7O4S
• Molecular Weight: 619.79 g/mol
• Exact Mass: 619.29
• IUPAC Name: (7S)-2'-amino-3-[4-[[3-(dimethylamino)oxetan-3-yl]methoxy]-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-2-yl]spiro[5,6-dihydro-4H-2,1-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile
• SMILES: C[C@H](Oc1cc(OCC2(N(C)C)COC2)nc(-c2onc3c2CCC[C@@]32CCCc3sc(N)c(C#N)c32)n1)[C@@H]1CCCN1C
• InChI: InChI=1S/C32H41N7O4S/c1-19(22-9-7-13-39(22)4)42-25-14-24(41-18-31(38(2)3)16-40-17-31)35-30(36-25)27-20-8-5-11-32(28(20)37-43-27)12-6-10-23-26(32)21(15-33)29(34)44-23/h14,19,22H,5-13,16-18,34H2,1-4H3/t19-,22-,32-/m0/s1
• InChIKey: OTDBMWCCDMMLIH-ASMFUDSRSA-N
• XLogP: 4.18
• TPSA: 135.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	619.79
LogP ≤ 5	4.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of (7S)-2'-amino-3-[4-[[3-(dimethylamino)oxetan-3-yl]methoxy]-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-2-yl]spiro[5,6-dihydro-4H-2,1-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile?

The IUPAC name of (7S)-2'-amino-3-[4-[[3-(dimethylamino)oxetan-3-yl]methoxy]-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-2-yl]spiro[5,6-dihydro-4H-2,1-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile (CID 177118213) is (7S)-2'-amino-3-[4-[[3-(dimethylamino)oxetan-3-yl]methoxy]-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-2-yl]spiro[5,6-dihydro-4H-2,1-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile.

What is the SMILES notation for (7S)-2'-amino-3-[4-[[3-(dimethylamino)oxetan-3-yl]methoxy]-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-2-yl]spiro[5,6-dihydro-4H-2,1-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile?

The canonical SMILES for (7S)-2'-amino-3-[4-[[3-(dimethylamino)oxetan-3-yl]methoxy]-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-2-yl]spiro[5,6-dihydro-4H-2,1-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile is C[C@H](Oc1cc(OCC2(N(C)C)COC2)nc(-c2onc3c2CCC[C@@]32CCCc3sc(N)c(C#N)c32)n1)[C@@H]1CCCN1C.

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

The InChIKey is OTDBMWCCDMMLIH-ASMFUDSRSA-N. The full InChI is InChI=1S/C32H41N7O4S/c1-19(22-9-7-13-39(22)4)42-25-14-24(41-18-31(38(2)3)16-40-17-31)35-30(36-25)27-20-8-5-11-32(28(20)37-43-27)12-6-10-23-26(32)21(15-33)29(34)44-23/h14,19,22H,5-13,16-18,34H2,1-4H3/t19-,22-,32-/m0/s1.

What are the key properties of (7S)-2'-amino-3-[4-[[3-(dimethylamino)oxetan-3-yl]methoxy]-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-2-yl]spiro[5,6-dihydro-4H-2,1-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile?

(7S)-2'-amino-3-[4-[[3-(dimethylamino)oxetan-3-yl]methoxy]-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-2-yl]spiro[5,6-dihydro-4H-2,1-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile has a molecular weight of 619.79 g/mol, XLogP of 4.18, 8 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (7S)-2'-amino-3-[4-[[3-(dimethylamino)oxetan-3-yl]methoxy]-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-2-yl]spiro[5,6-dihydro-4H-2,1-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile is sourced from PubChem (CID 177118213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).