(3'Z,4S)-2-amino-3'-[amino-[4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6-(3-oxa-7,9-diazabicyclo[3.3.1]nonan-7-yl)pyrimidin-2-yl]methylidene]-2'-oxospiro[6,7-dihydro-5H-1-benzothiophene-4,1'-cyclohexane]-3-carbonitrile

C31H40N8O3S — CID 168910688

About (3'Z,4S)-2-amino-3'-[amino-[4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6-(3-oxa-7,9-diazabicyclo[3.3.1]nonan-7-yl)pyrimidin-2-yl]methylidene]-2'-oxospiro[6,7-dihydro-5H-1-benzothiophene-4,1'-cyclohexane]-3-carbonitrile

(3'Z,4S)-2-amino-3'-[amino-[4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6-(3-oxa-7,9-diazabicyclo[3.3.1]nonan-7-yl)pyrimidin-2-yl]methylidene]-2'-oxospiro[6,7-dihydro-5H-1-benzothiophene-4,1'-cyclohexane]-3-carbonitrile (PubChem CID 168910688) has the molecular formula C31H40N8O3S and a molecular weight of 604.78 g/mol. Its IUPAC name is (3'Z,4S)-2-amino-3'-[amino-[4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6-(3-oxa-7,9-diazabicyclo[3.3.1]nonan-7-yl)pyrimidin-2-yl]methylidene]-2'-oxospiro[6,7-dihydro-5H-1-benzothiophene-4,1'-cyclohexane]-3-carbonitrile.

Molecular Properties

• Compound Name: (3'Z,4S)-2-amino-3'-[amino-[4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6-(3-oxa-7,9-diazabicyclo[3.3.1]nonan-7-yl)pyrimidin-2-yl]methylidene]-2'-oxospiro[6,7-dihydro-5H-1-benzothiophene-4,1'-cyclohexane]-3-carbonitrile
• PubChem CID: 168910688
• Molecular Formula: C31H40N8O3S
• Molecular Weight: 604.78 g/mol
• Exact Mass: 604.29
• IUPAC Name: (3'Z,4S)-2-amino-3'-[amino-[4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6-(3-oxa-7,9-diazabicyclo[3.3.1]nonan-7-yl)pyrimidin-2-yl]methylidene]-2'-oxospiro[6,7-dihydro-5H-1-benzothiophene-4,1'-cyclohexane]-3-carbonitrile
• SMILES: CN1CCC[C@H]1COc1cc(N2CC3COCC(C2)N3)nc(/C(N)=C2\CCC[C@@]3(CCCc4sc(N)c(C#N)c43)C2=O)n1
• InChI: InChI=1S/C31H40N8O3S/c1-38-10-4-5-20(38)17-42-25-11-24(39-13-18-15-41-16-19(14-39)35-18)36-30(37-25)27(33)21-6-2-8-31(28(21)40)9-3-7-23-26(31)22(12-32)29(34)43-23/h11,18-20,35H,2-10,13-17,33-34H2,1H3/b27-21-/t18?,19?,20-,31-/m0/s1
• InChIKey: DROVLBFCRGNVAD-UTSMRTHUSA-N
• XLogP: 2.34
• TPSA: 155.65 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 5
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	604.78
LogP ≤ 5	2.34
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3'Z,4S)-2-amino-3'-[amino-[4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6-(3-oxa-7,9-diazabicyclo[3.3.1]nonan-7-yl)pyrimidin-2-yl]methylidene]-2'-oxospiro[6,7-dihydro-5H-1-benzothiophene-4,1'-cyclohexane]-3-carbonitrile?

The IUPAC name of (3'Z,4S)-2-amino-3'-[amino-[4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6-(3-oxa-7,9-diazabicyclo[3.3.1]nonan-7-yl)pyrimidin-2-yl]methylidene]-2'-oxospiro[6,7-dihydro-5H-1-benzothiophene-4,1'-cyclohexane]-3-carbonitrile (CID 168910688) is (3'Z,4S)-2-amino-3'-[amino-[4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6-(3-oxa-7,9-diazabicyclo[3.3.1]nonan-7-yl)pyrimidin-2-yl]methylidene]-2'-oxospiro[6,7-dihydro-5H-1-benzothiophene-4,1'-cyclohexane]-3-carbonitrile.

What is the SMILES notation for (3'Z,4S)-2-amino-3'-[amino-[4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6-(3-oxa-7,9-diazabicyclo[3.3.1]nonan-7-yl)pyrimidin-2-yl]methylidene]-2'-oxospiro[6,7-dihydro-5H-1-benzothiophene-4,1'-cyclohexane]-3-carbonitrile?

The canonical SMILES for (3'Z,4S)-2-amino-3'-[amino-[4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6-(3-oxa-7,9-diazabicyclo[3.3.1]nonan-7-yl)pyrimidin-2-yl]methylidene]-2'-oxospiro[6,7-dihydro-5H-1-benzothiophene-4,1'-cyclohexane]-3-carbonitrile is CN1CCC[C@H]1COc1cc(N2CC3COCC(C2)N3)nc(/C(N)=C2\CCC[C@@]3(CCCc4sc(N)c(C#N)c43)C2=O)n1.

What is the InChIKey of (3'Z,4S)-2-amino-3'-[amino-[4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6-(3-oxa-7,9-diazabicyclo[3.3.1]nonan-7-yl)pyrimidin-2-yl]methylidene]-2'-oxospiro[6,7-dihydro-5H-1-benzothiophene-4,1'-cyclohexane]-3-carbonitrile?

The InChIKey is DROVLBFCRGNVAD-UTSMRTHUSA-N. The full InChI is InChI=1S/C31H40N8O3S/c1-38-10-4-5-20(38)17-42-25-11-24(39-13-18-15-41-16-19(14-39)35-18)36-30(37-25)27(33)21-6-2-8-31(28(21)40)9-3-7-23-26(31)22(12-32)29(34)43-23/h11,18-20,35H,2-10,13-17,33-34H2,1H3/b27-21-/t18?,19?,20-,31-/m0/s1.

What are the key properties of (3'Z,4S)-2-amino-3'-[amino-[4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6-(3-oxa-7,9-diazabicyclo[3.3.1]nonan-7-yl)pyrimidin-2-yl]methylidene]-2'-oxospiro[6,7-dihydro-5H-1-benzothiophene-4,1'-cyclohexane]-3-carbonitrile?

(3'Z,4S)-2-amino-3'-[amino-[4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6-(3-oxa-7,9-diazabicyclo[3.3.1]nonan-7-yl)pyrimidin-2-yl]methylidene]-2'-oxospiro[6,7-dihydro-5H-1-benzothiophene-4,1'-cyclohexane]-3-carbonitrile has a molecular weight of 604.78 g/mol, XLogP of 2.34, 5 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (3'Z,4S)-2-amino-3'-[amino-[4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6-(3-oxa-7,9-diazabicyclo[3.3.1]nonan-7-yl)pyrimidin-2-yl]methylidene]-2'-oxospiro[6,7-dihydro-5H-1-benzothiophene-4,1'-cyclohexane]-3-carbonitrile is sourced from PubChem (CID 168910688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).