N'-[(6'E)-3-cyano-6'-[[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrimidin-4-yl]methylidene]spiro[6,7-dihydro-5H-1-benzothiophene-4,2'-piperidine]-2-yl]-N,N-dimethylmethanimidamide

C27H35N7OS — CID 168910301

About N'-[(6'E)-3-cyano-6'-[[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrimidin-4-yl]methylidene]spiro[6,7-dihydro-5H-1-benzothiophene-4,2'-piperidine]-2-yl]-N,N-dimethylmethanimidamide

N'-[(6'E)-3-cyano-6'-[[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrimidin-4-yl]methylidene]spiro[6,7-dihydro-5H-1-benzothiophene-4,2'-piperidine]-2-yl]-N,N-dimethylmethanimidamide (PubChem CID 168910301) has the molecular formula C27H35N7OS and a molecular weight of 505.69 g/mol. Its IUPAC name is N'-[(6'E)-3-cyano-6'-[[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrimidin-4-yl]methylidene]spiro[6,7-dihydro-5H-1-benzothiophene-4,2'-piperidine]-2-yl]-N,N-dimethylmethanimidamide.

Molecular Properties

• Compound Name: N'-[(6'E)-3-cyano-6'-[[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrimidin-4-yl]methylidene]spiro[6,7-dihydro-5H-1-benzothiophene-4,2'-piperidine]-2-yl]-N,N-dimethylmethanimidamide
• PubChem CID: 168910301
• Molecular Formula: C27H35N7OS
• Molecular Weight: 505.69 g/mol
• Exact Mass: 505.26
• IUPAC Name: N'-[(6'E)-3-cyano-6'-[[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrimidin-4-yl]methylidene]spiro[6,7-dihydro-5H-1-benzothiophene-4,2'-piperidine]-2-yl]-N,N-dimethylmethanimidamide
• SMILES: CN(C)/C=N/c1sc2c(c1C#N)C1(CCC/C(=C\c3ccnc(OC[C@@H]4CCCN4C)n3)N1)CCC2
• InChI: InChI=1S/C27H35N7OS/c1-33(2)18-30-25-22(16-28)24-23(36-25)9-5-12-27(24)11-4-7-20(32-27)15-19-10-13-29-26(31-19)35-17-21-8-6-14-34(21)3/h10,13,15,18,21,32H,4-9,11-12,14,17H2,1-3H3/b20-15+,30-18+/t21-,27?/m0/s1
• InChIKey: GNVWICHWZSQMRM-HPJKRVMCSA-N
• XLogP: 4.45
• TPSA: 89.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.69
LogP ≤ 5	4.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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'-[(6'E)-3-cyano-6'-[[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrimidin-4-yl]methylidene]spiro[6,7-dihydro-5H-1-benzothiophene-4,2'-piperidine]-2-yl]-N,N-dimethylmethanimidamide?

The IUPAC name of N'-[(6'E)-3-cyano-6'-[[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrimidin-4-yl]methylidene]spiro[6,7-dihydro-5H-1-benzothiophene-4,2'-piperidine]-2-yl]-N,N-dimethylmethanimidamide (CID 168910301) is N'-[(6'E)-3-cyano-6'-[[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrimidin-4-yl]methylidene]spiro[6,7-dihydro-5H-1-benzothiophene-4,2'-piperidine]-2-yl]-N,N-dimethylmethanimidamide.

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

The canonical SMILES for N'-[(6'E)-3-cyano-6'-[[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrimidin-4-yl]methylidene]spiro[6,7-dihydro-5H-1-benzothiophene-4,2'-piperidine]-2-yl]-N,N-dimethylmethanimidamide is CN(C)/C=N/c1sc2c(c1C#N)C1(CCC/C(=C\c3ccnc(OC[C@@H]4CCCN4C)n3)N1)CCC2.

What is the InChIKey of N'-[(6'E)-3-cyano-6'-[[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrimidin-4-yl]methylidene]spiro[6,7-dihydro-5H-1-benzothiophene-4,2'-piperidine]-2-yl]-N,N-dimethylmethanimidamide?

The InChIKey is GNVWICHWZSQMRM-HPJKRVMCSA-N. The full InChI is InChI=1S/C27H35N7OS/c1-33(2)18-30-25-22(16-28)24-23(36-25)9-5-12-27(24)11-4-7-20(32-27)15-19-10-13-29-26(31-19)35-17-21-8-6-14-34(21)3/h10,13,15,18,21,32H,4-9,11-12,14,17H2,1-3H3/b20-15+,30-18+/t21-,27?/m0/s1.

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

N'-[(6'E)-3-cyano-6'-[[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrimidin-4-yl]methylidene]spiro[6,7-dihydro-5H-1-benzothiophene-4,2'-piperidine]-2-yl]-N,N-dimethylmethanimidamide has a molecular weight of 505.69 g/mol, XLogP of 4.45, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[(6'E)-3-cyano-6'-[[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrimidin-4-yl]methylidene]spiro[6,7-dihydro-5H-1-benzothiophene-4,2'-piperidine]-2-yl]-N,N-dimethylmethanimidamide is sourced from PubChem (CID 168910301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).