5-[6-[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]-2-pyridinyl]-N-[2-(methyl-methylidene-oxo-λ6-sulfanyl)ethyl]pyrimidin-2-amine

C30H30F2N6OS — CID 159444562

About 5-[6-[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]-2-pyridinyl]-N-[2-(methyl-methylidene-oxo-λ6-sulfanyl)ethyl]pyrimidin-2-amine

5-[6-[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]-2-pyridinyl]-N-[2-(methyl-methylidene-oxo-λ6-sulfanyl)ethyl]pyrimidin-2-amine (PubChem CID 159444562) has the molecular formula C30H30F2N6OS and a molecular weight of 560.67 g/mol. Its IUPAC name is 5-[6-[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]-2-pyridinyl]-N-[2-(methyl-methylidene-oxo-λ6-sulfanyl)ethyl]pyrimidin-2-amine.

Molecular Properties

• Compound Name: 5-[6-[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]-2-pyridinyl]-N-[2-(methyl-methylidene-oxo-λ6-sulfanyl)ethyl]pyrimidin-2-amine
• PubChem CID: 159444562
• Molecular Formula: C30H30F2N6OS
• Molecular Weight: 560.67 g/mol
• Exact Mass: 560.22
• IUPAC Name: 5-[6-[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]-2-pyridinyl]-N-[2-(methyl-methylidene-oxo-λ6-sulfanyl)ethyl]pyrimidin-2-amine
• SMILES: C=S(C)(=O)CCNc1ncc(-c2cccc([C@@]34CC[C@@H](c5cc(-c6c(F)cccc6F)nnc53)C4(C)C)n2)cn1
• InChI: InChI=1S/C30H30F2N6OS/c1-29(2)20-11-12-30(29,27-19(20)15-24(37-38-27)26-21(31)7-5-8-22(26)32)25-10-6-9-23(36-25)18-16-34-28(35-17-18)33-13-14-40(3,4)39/h5-10,15-17,20H,3,11-14H2,1-2,4H3,(H,33,34,35)/t20-,30-,40?/m0/s1
• InChIKey: RABNHTXYBZIQMG-WSIDMWEHSA-N
• XLogP: 5.24
• TPSA: 93.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.67
LogP ≤ 5	5.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[6-[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]-2-pyridinyl]-N-[2-(methyl-methylidene-oxo-λ6-sulfanyl)ethyl]pyrimidin-2-amine?

The IUPAC name of 5-[6-[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]-2-pyridinyl]-N-[2-(methyl-methylidene-oxo-λ6-sulfanyl)ethyl]pyrimidin-2-amine (CID 159444562) is 5-[6-[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]-2-pyridinyl]-N-[2-(methyl-methylidene-oxo-λ6-sulfanyl)ethyl]pyrimidin-2-amine.

What is the SMILES notation for 5-[6-[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]-2-pyridinyl]-N-[2-(methyl-methylidene-oxo-λ6-sulfanyl)ethyl]pyrimidin-2-amine?

The canonical SMILES for 5-[6-[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]-2-pyridinyl]-N-[2-(methyl-methylidene-oxo-λ6-sulfanyl)ethyl]pyrimidin-2-amine is C=S(C)(=O)CCNc1ncc(-c2cccc([C@@]34CC[C@@H](c5cc(-c6c(F)cccc6F)nnc53)C4(C)C)n2)cn1.

What is the InChIKey of 5-[6-[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]-2-pyridinyl]-N-[2-(methyl-methylidene-oxo-λ6-sulfanyl)ethyl]pyrimidin-2-amine?

The InChIKey is RABNHTXYBZIQMG-WSIDMWEHSA-N. The full InChI is InChI=1S/C30H30F2N6OS/c1-29(2)20-11-12-30(29,27-19(20)15-24(37-38-27)26-21(31)7-5-8-22(26)32)25-10-6-9-23(36-25)18-16-34-28(35-17-18)33-13-14-40(3,4)39/h5-10,15-17,20H,3,11-14H2,1-2,4H3,(H,33,34,35)/t20-,30-,40?/m0/s1.

What are the key properties of 5-[6-[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]-2-pyridinyl]-N-[2-(methyl-methylidene-oxo-λ6-sulfanyl)ethyl]pyrimidin-2-amine?

5-[6-[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]-2-pyridinyl]-N-[2-(methyl-methylidene-oxo-λ6-sulfanyl)ethyl]pyrimidin-2-amine has a molecular weight of 560.67 g/mol, XLogP of 5.24, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[6-[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]-2-pyridinyl]-N-[2-(methyl-methylidene-oxo-λ6-sulfanyl)ethyl]pyrimidin-2-amine is sourced from PubChem (CID 159444562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).