(3'Z,4S,6'S)-2-amino-3'-[amino-[(8R)-4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]spiro[5,7-dihydropyrano[4,3-d]pyrimidine-8,3'-oxolane]-2-yl]methylidene]-6'-methyl-2'-oxospiro[6,7-dihydrothieno[3,2-c]thiopyran-4,1'-cyclohexane]-3-carbonitrile

C31H38N6O4S2 — CID 172612194

About (3'Z,4S,6'S)-2-amino-3'-[amino-[(8R)-4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]spiro[5,7-dihydropyrano[4,3-d]pyrimidine-8,3'-oxolane]-2-yl]methylidene]-6'-methyl-2'-oxospiro[6,7-dihydrothieno[3,2-c]thiopyran-4,1'-cyclohexane]-3-carbonitrile

(3'Z,4S,6'S)-2-amino-3'-[amino-[(8R)-4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]spiro[5,7-dihydropyrano[4,3-d]pyrimidine-8,3'-oxolane]-2-yl]methylidene]-6'-methyl-2'-oxospiro[6,7-dihydrothieno[3,2-c]thiopyran-4,1'-cyclohexane]-3-carbonitrile (PubChem CID 172612194) has the molecular formula C31H38N6O4S2 and a molecular weight of 622.82 g/mol. Its IUPAC name is (3'Z,4S,6'S)-2-amino-3'-[amino-[(8R)-4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]spiro[5,7-dihydropyrano[4,3-d]pyrimidine-8,3'-oxolane]-2-yl]methylidene]-6'-methyl-2'-oxospiro[6,7-dihydrothieno[3,2-c]thiopyran-4,1'-cyclohexane]-3-carbonitrile.

Molecular Properties

• Compound Name: (3'Z,4S,6'S)-2-amino-3'-[amino-[(8R)-4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]spiro[5,7-dihydropyrano[4,3-d]pyrimidine-8,3'-oxolane]-2-yl]methylidene]-6'-methyl-2'-oxospiro[6,7-dihydrothieno[3,2-c]thiopyran-4,1'-cyclohexane]-3-carbonitrile
• PubChem CID: 172612194
• Molecular Formula: C31H38N6O4S2
• Molecular Weight: 622.82 g/mol
• Exact Mass: 622.24
• IUPAC Name: (3'Z,4S,6'S)-2-amino-3'-[amino-[(8R)-4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]spiro[5,7-dihydropyrano[4,3-d]pyrimidine-8,3'-oxolane]-2-yl]methylidene]-6'-methyl-2'-oxospiro[6,7-dihydrothieno[3,2-c]thiopyran-4,1'-cyclohexane]-3-carbonitrile
• SMILES: C[C@H]1CC/C(=C(/N)c2nc(OC[C@@H]3CCCN3C)c3c(n2)[C@@]2(CCOC2)COC3)C(=O)[C@]12SCCc1sc(N)c(C#N)c12
• InChI: InChI=1S/C31H38N6O4S2/c1-17-5-6-19(26(38)31(17)23-20(12-32)27(34)43-22(23)7-11-42-31)24(33)28-35-25-21(14-40-16-30(25)8-10-39-15-30)29(36-28)41-13-18-4-3-9-37(18)2/h17-18H,3-11,13-16,33-34H2,1-2H3/b24-19-/t17-,18-,30+,31-/m0/s1
• InChIKey: SGVWALDNHYVVIK-MLPWIAMESA-N
• XLogP: 3.51
• TPSA: 149.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 4
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	622.82
LogP ≤ 5	3.51
H-Bond Donors ≤ 5	2
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,6'S)-2-amino-3'-[amino-[(8R)-4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]spiro[5,7-dihydropyrano[4,3-d]pyrimidine-8,3'-oxolane]-2-yl]methylidene]-6'-methyl-2'-oxospiro[6,7-dihydrothieno[3,2-c]thiopyran-4,1'-cyclohexane]-3-carbonitrile?

The IUPAC name of (3'Z,4S,6'S)-2-amino-3'-[amino-[(8R)-4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]spiro[5,7-dihydropyrano[4,3-d]pyrimidine-8,3'-oxolane]-2-yl]methylidene]-6'-methyl-2'-oxospiro[6,7-dihydrothieno[3,2-c]thiopyran-4,1'-cyclohexane]-3-carbonitrile (CID 172612194) is (3'Z,4S,6'S)-2-amino-3'-[amino-[(8R)-4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]spiro[5,7-dihydropyrano[4,3-d]pyrimidine-8,3'-oxolane]-2-yl]methylidene]-6'-methyl-2'-oxospiro[6,7-dihydrothieno[3,2-c]thiopyran-4,1'-cyclohexane]-3-carbonitrile.

What is the SMILES notation for (3'Z,4S,6'S)-2-amino-3'-[amino-[(8R)-4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]spiro[5,7-dihydropyrano[4,3-d]pyrimidine-8,3'-oxolane]-2-yl]methylidene]-6'-methyl-2'-oxospiro[6,7-dihydrothieno[3,2-c]thiopyran-4,1'-cyclohexane]-3-carbonitrile?

The canonical SMILES for (3'Z,4S,6'S)-2-amino-3'-[amino-[(8R)-4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]spiro[5,7-dihydropyrano[4,3-d]pyrimidine-8,3'-oxolane]-2-yl]methylidene]-6'-methyl-2'-oxospiro[6,7-dihydrothieno[3,2-c]thiopyran-4,1'-cyclohexane]-3-carbonitrile is C[C@H]1CC/C(=C(/N)c2nc(OC[C@@H]3CCCN3C)c3c(n2)[C@@]2(CCOC2)COC3)C(=O)[C@]12SCCc1sc(N)c(C#N)c12.

What is the InChIKey of (3'Z,4S,6'S)-2-amino-3'-[amino-[(8R)-4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]spiro[5,7-dihydropyrano[4,3-d]pyrimidine-8,3'-oxolane]-2-yl]methylidene]-6'-methyl-2'-oxospiro[6,7-dihydrothieno[3,2-c]thiopyran-4,1'-cyclohexane]-3-carbonitrile?

The InChIKey is SGVWALDNHYVVIK-MLPWIAMESA-N. The full InChI is InChI=1S/C31H38N6O4S2/c1-17-5-6-19(26(38)31(17)23-20(12-32)27(34)43-22(23)7-11-42-31)24(33)28-35-25-21(14-40-16-30(25)8-10-39-15-30)29(36-28)41-13-18-4-3-9-37(18)2/h17-18H,3-11,13-16,33-34H2,1-2H3/b24-19-/t17-,18-,30+,31-/m0/s1.

What are the key properties of (3'Z,4S,6'S)-2-amino-3'-[amino-[(8R)-4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]spiro[5,7-dihydropyrano[4,3-d]pyrimidine-8,3'-oxolane]-2-yl]methylidene]-6'-methyl-2'-oxospiro[6,7-dihydrothieno[3,2-c]thiopyran-4,1'-cyclohexane]-3-carbonitrile?

(3'Z,4S,6'S)-2-amino-3'-[amino-[(8R)-4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]spiro[5,7-dihydropyrano[4,3-d]pyrimidine-8,3'-oxolane]-2-yl]methylidene]-6'-methyl-2'-oxospiro[6,7-dihydrothieno[3,2-c]thiopyran-4,1'-cyclohexane]-3-carbonitrile has a molecular weight of 622.82 g/mol, XLogP of 3.51, 4 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (3'Z,4S,6'S)-2-amino-3'-[amino-[(8R)-4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]spiro[5,7-dihydropyrano[4,3-d]pyrimidine-8,3'-oxolane]-2-yl]methylidene]-6'-methyl-2'-oxospiro[6,7-dihydrothieno[3,2-c]thiopyran-4,1'-cyclohexane]-3-carbonitrile is sourced from PubChem (CID 172612194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).