N'-[(7S)-3'-cyano-3-[4-[[1-(hydroxymethyl)cyclopentyl]methoxy]-6-pyrimidin-5-yloxypyrimidin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-2'-yl]-N,N-dimethylmethanimidamide

C33H36N8O4S — CID 178088701

About N'-[(7S)-3'-cyano-3-[4-[[1-(hydroxymethyl)cyclopentyl]methoxy]-6-pyrimidin-5-yloxypyrimidin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-2'-yl]-N,N-dimethylmethanimidamide

N'-[(7S)-3'-cyano-3-[4-[[1-(hydroxymethyl)cyclopentyl]methoxy]-6-pyrimidin-5-yloxypyrimidin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-2'-yl]-N,N-dimethylmethanimidamide (PubChem CID 178088701) has the molecular formula C33H36N8O4S and a molecular weight of 640.77 g/mol. Its IUPAC name is N'-[(7S)-3'-cyano-3-[4-[[1-(hydroxymethyl)cyclopentyl]methoxy]-6-pyrimidin-5-yloxypyrimidin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-2'-yl]-N,N-dimethylmethanimidamide.

Molecular Properties

• Compound Name: N'-[(7S)-3'-cyano-3-[4-[[1-(hydroxymethyl)cyclopentyl]methoxy]-6-pyrimidin-5-yloxypyrimidin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-2'-yl]-N,N-dimethylmethanimidamide
• PubChem CID: 178088701
• Molecular Formula: C33H36N8O4S
• Molecular Weight: 640.77 g/mol
• Exact Mass: 640.26
• IUPAC Name: N'-[(7S)-3'-cyano-3-[4-[[1-(hydroxymethyl)cyclopentyl]methoxy]-6-pyrimidin-5-yloxypyrimidin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-2'-yl]-N,N-dimethylmethanimidamide
• SMILES: CN(C)C=Nc1sc2c(c1C#N)[C@@]1(CCC2)CCCc2c(-c3nc(OCC4(CO)CCCC4)cc(Oc4cncnc4)n3)noc21
• InChI: InChI=1S/C33H36N8O4S/c1-41(2)20-37-31-23(14-34)27-24(46-31)8-6-12-33(27)11-5-7-22-28(40-45-29(22)33)30-38-25(43-18-32(17-42)9-3-4-10-32)13-26(39-30)44-21-15-35-19-36-16-21/h13,15-16,19-20,42H,3-12,17-18H2,1-2H3/t33-/m0/s1
• InChIKey: SOLIYAAFXDYRTB-XIFFEERXSA-N
• XLogP: 5.76
• TPSA: 155.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	640.77
LogP ≤ 5	5.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N'-[(7S)-3'-cyano-3-[4-[[1-(hydroxymethyl)cyclopentyl]methoxy]-6-pyrimidin-5-yloxypyrimidin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-2'-yl]-N,N-dimethylmethanimidamide?

The IUPAC name of N'-[(7S)-3'-cyano-3-[4-[[1-(hydroxymethyl)cyclopentyl]methoxy]-6-pyrimidin-5-yloxypyrimidin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-2'-yl]-N,N-dimethylmethanimidamide (CID 178088701) is N'-[(7S)-3'-cyano-3-[4-[[1-(hydroxymethyl)cyclopentyl]methoxy]-6-pyrimidin-5-yloxypyrimidin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-2'-yl]-N,N-dimethylmethanimidamide.

What is the SMILES notation for N'-[(7S)-3'-cyano-3-[4-[[1-(hydroxymethyl)cyclopentyl]methoxy]-6-pyrimidin-5-yloxypyrimidin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-2'-yl]-N,N-dimethylmethanimidamide?

The canonical SMILES for N'-[(7S)-3'-cyano-3-[4-[[1-(hydroxymethyl)cyclopentyl]methoxy]-6-pyrimidin-5-yloxypyrimidin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-2'-yl]-N,N-dimethylmethanimidamide is CN(C)C=Nc1sc2c(c1C#N)[C@@]1(CCC2)CCCc2c(-c3nc(OCC4(CO)CCCC4)cc(Oc4cncnc4)n3)noc21.

What is the InChIKey of N'-[(7S)-3'-cyano-3-[4-[[1-(hydroxymethyl)cyclopentyl]methoxy]-6-pyrimidin-5-yloxypyrimidin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-2'-yl]-N,N-dimethylmethanimidamide?

The InChIKey is SOLIYAAFXDYRTB-XIFFEERXSA-N. The full InChI is InChI=1S/C33H36N8O4S/c1-41(2)20-37-31-23(14-34)27-24(46-31)8-6-12-33(27)11-5-7-22-28(40-45-29(22)33)30-38-25(43-18-32(17-42)9-3-4-10-32)13-26(39-30)44-21-15-35-19-36-16-21/h13,15-16,19-20,42H,3-12,17-18H2,1-2H3/t33-/m0/s1.

What are the key properties of N'-[(7S)-3'-cyano-3-[4-[[1-(hydroxymethyl)cyclopentyl]methoxy]-6-pyrimidin-5-yloxypyrimidin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-2'-yl]-N,N-dimethylmethanimidamide?

N'-[(7S)-3'-cyano-3-[4-[[1-(hydroxymethyl)cyclopentyl]methoxy]-6-pyrimidin-5-yloxypyrimidin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-2'-yl]-N,N-dimethylmethanimidamide has a molecular weight of 640.77 g/mol, XLogP of 5.76, 9 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[(7S)-3'-cyano-3-[4-[[1-(hydroxymethyl)cyclopentyl]methoxy]-6-pyrimidin-5-yloxypyrimidin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-2'-yl]-N,N-dimethylmethanimidamide is sourced from PubChem (CID 178088701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).