(3'Z,4S)-2-amino-3'-[amino-[2-[(2S)-2-methyl-4-(oxan-4-yl)-1,4-diazepan-1-yl]pyrimidin-4-yl]methylidene]-2'-oxospiro[6,7-dihydro-5H-1-benzothiophene-4,1'-cyclohexane]-3-carbonitrile

C30H39N7O2S — CID 168910318

About (3'Z,4S)-2-amino-3'-[amino-[2-[(2S)-2-methyl-4-(oxan-4-yl)-1,4-diazepan-1-yl]pyrimidin-4-yl]methylidene]-2'-oxospiro[6,7-dihydro-5H-1-benzothiophene-4,1'-cyclohexane]-3-carbonitrile

(3'Z,4S)-2-amino-3'-[amino-[2-[(2S)-2-methyl-4-(oxan-4-yl)-1,4-diazepan-1-yl]pyrimidin-4-yl]methylidene]-2'-oxospiro[6,7-dihydro-5H-1-benzothiophene-4,1'-cyclohexane]-3-carbonitrile (PubChem CID 168910318) has the molecular formula C30H39N7O2S and a molecular weight of 561.76 g/mol. Its IUPAC name is (3'Z,4S)-2-amino-3'-[amino-[2-[(2S)-2-methyl-4-(oxan-4-yl)-1,4-diazepan-1-yl]pyrimidin-4-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-[2-[(2S)-2-methyl-4-(oxan-4-yl)-1,4-diazepan-1-yl]pyrimidin-4-yl]methylidene]-2'-oxospiro[6,7-dihydro-5H-1-benzothiophene-4,1'-cyclohexane]-3-carbonitrile
• PubChem CID: 168910318
• Molecular Formula: C30H39N7O2S
• Molecular Weight: 561.76 g/mol
• Exact Mass: 561.29
• IUPAC Name: (3'Z,4S)-2-amino-3'-[amino-[2-[(2S)-2-methyl-4-(oxan-4-yl)-1,4-diazepan-1-yl]pyrimidin-4-yl]methylidene]-2'-oxospiro[6,7-dihydro-5H-1-benzothiophene-4,1'-cyclohexane]-3-carbonitrile
• SMILES: C[C@H]1CN(C2CCOCC2)CCCN1c1nccc(/C(N)=C2\CCC[C@@]3(CCCc4sc(N)c(C#N)c43)C2=O)n1
• InChI: InChI=1S/C30H39N7O2S/c1-19-18-36(20-8-15-39-16-9-20)13-4-14-37(19)29-34-12-7-23(35-29)26(32)21-5-2-10-30(27(21)38)11-3-6-24-25(30)22(17-31)28(33)40-24/h7,12,19-20H,2-6,8-11,13-16,18,32-33H2,1H3/b26-21-/t19-,30-/m0/s1
• InChIKey: UZNIVTLRQPPLKC-PPWVBCIVSA-N
• XLogP: 3.77
• TPSA: 134.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 3
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	561.76
LogP ≤ 5	3.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

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-[2-[(2S)-2-methyl-4-(oxan-4-yl)-1,4-diazepan-1-yl]pyrimidin-4-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-[2-[(2S)-2-methyl-4-(oxan-4-yl)-1,4-diazepan-1-yl]pyrimidin-4-yl]methylidene]-2'-oxospiro[6,7-dihydro-5H-1-benzothiophene-4,1'-cyclohexane]-3-carbonitrile (CID 168910318) is (3'Z,4S)-2-amino-3'-[amino-[2-[(2S)-2-methyl-4-(oxan-4-yl)-1,4-diazepan-1-yl]pyrimidin-4-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-[2-[(2S)-2-methyl-4-(oxan-4-yl)-1,4-diazepan-1-yl]pyrimidin-4-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-[2-[(2S)-2-methyl-4-(oxan-4-yl)-1,4-diazepan-1-yl]pyrimidin-4-yl]methylidene]-2'-oxospiro[6,7-dihydro-5H-1-benzothiophene-4,1'-cyclohexane]-3-carbonitrile is C[C@H]1CN(C2CCOCC2)CCCN1c1nccc(/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-[2-[(2S)-2-methyl-4-(oxan-4-yl)-1,4-diazepan-1-yl]pyrimidin-4-yl]methylidene]-2'-oxospiro[6,7-dihydro-5H-1-benzothiophene-4,1'-cyclohexane]-3-carbonitrile?

The InChIKey is UZNIVTLRQPPLKC-PPWVBCIVSA-N. The full InChI is InChI=1S/C30H39N7O2S/c1-19-18-36(20-8-15-39-16-9-20)13-4-14-37(19)29-34-12-7-23(35-29)26(32)21-5-2-10-30(27(21)38)11-3-6-24-25(30)22(17-31)28(33)40-24/h7,12,19-20H,2-6,8-11,13-16,18,32-33H2,1H3/b26-21-/t19-,30-/m0/s1.

What are the key properties of (3'Z,4S)-2-amino-3'-[amino-[2-[(2S)-2-methyl-4-(oxan-4-yl)-1,4-diazepan-1-yl]pyrimidin-4-yl]methylidene]-2'-oxospiro[6,7-dihydro-5H-1-benzothiophene-4,1'-cyclohexane]-3-carbonitrile?

(3'Z,4S)-2-amino-3'-[amino-[2-[(2S)-2-methyl-4-(oxan-4-yl)-1,4-diazepan-1-yl]pyrimidin-4-yl]methylidene]-2'-oxospiro[6,7-dihydro-5H-1-benzothiophene-4,1'-cyclohexane]-3-carbonitrile has a molecular weight of 561.76 g/mol, XLogP of 3.77, 3 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (3'Z,4S)-2-amino-3'-[amino-[2-[(2S)-2-methyl-4-(oxan-4-yl)-1,4-diazepan-1-yl]pyrimidin-4-yl]methylidene]-2'-oxospiro[6,7-dihydro-5H-1-benzothiophene-4,1'-cyclohexane]-3-carbonitrile is sourced from PubChem (CID 168910318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).