4-N-[4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-5-(difluoromethoxy)pyrimidin-2-yl]-1-N-[2-(dimethylamino)ethyl]-5-methoxy-1-N-methylbenzene-1,2,4-triamine

C28H33F2N7O2 — CID 118521752

About 4-N-[4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-5-(difluoromethoxy)pyrimidin-2-yl]-1-N-[2-(dimethylamino)ethyl]-5-methoxy-1-N-methylbenzene-1,2,4-triamine

4-N-[4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-5-(difluoromethoxy)pyrimidin-2-yl]-1-N-[2-(dimethylamino)ethyl]-5-methoxy-1-N-methylbenzene-1,2,4-triamine (PubChem CID 118521752) has the molecular formula C28H33F2N7O2 and a molecular weight of 537.62 g/mol. Its IUPAC name is 4-N-[4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-5-(difluoromethoxy)pyrimidin-2-yl]-1-N-[2-(dimethylamino)ethyl]-5-methoxy-1-N-methylbenzene-1,2,4-triamine.

Molecular Properties

• Compound Name: 4-N-[4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-5-(difluoromethoxy)pyrimidin-2-yl]-1-N-[2-(dimethylamino)ethyl]-5-methoxy-1-N-methylbenzene-1,2,4-triamine
• PubChem CID: 118521752
• Molecular Formula: C28H33F2N7O2
• Molecular Weight: 537.62 g/mol
• Exact Mass: 537.27
• IUPAC Name: 4-N-[4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-5-(difluoromethoxy)pyrimidin-2-yl]-1-N-[2-(dimethylamino)ethyl]-5-methoxy-1-N-methylbenzene-1,2,4-triamine
• SMILES: COc1cc(N(C)CCN(C)C)c(N)cc1Nc1ncc(OC(F)F)c(-c2cn3c4c(cccc24)CCC3)n1
• InChI: InChI=1S/C28H33F2N7O2/c1-35(2)11-12-36(3)22-14-23(38-4)21(13-20(22)31)33-28-32-15-24(39-27(29)30)25(34-28)19-16-37-10-6-8-17-7-5-9-18(19)26(17)37/h5,7,9,13-16,27H,6,8,10-12,31H2,1-4H3,(H,32,33,34)
• InChIKey: XIHFOQIAZUUGRF-UHFFFAOYSA-N
• XLogP: 4.98
• TPSA: 93.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.62
LogP ≤ 5	4.98
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-N-[4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-5-(difluoromethoxy)pyrimidin-2-yl]-1-N-[2-(dimethylamino)ethyl]-5-methoxy-1-N-methylbenzene-1,2,4-triamine?

The IUPAC name of 4-N-[4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-5-(difluoromethoxy)pyrimidin-2-yl]-1-N-[2-(dimethylamino)ethyl]-5-methoxy-1-N-methylbenzene-1,2,4-triamine (CID 118521752) is 4-N-[4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-5-(difluoromethoxy)pyrimidin-2-yl]-1-N-[2-(dimethylamino)ethyl]-5-methoxy-1-N-methylbenzene-1,2,4-triamine.

What is the SMILES notation for 4-N-[4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-5-(difluoromethoxy)pyrimidin-2-yl]-1-N-[2-(dimethylamino)ethyl]-5-methoxy-1-N-methylbenzene-1,2,4-triamine?

The canonical SMILES for 4-N-[4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-5-(difluoromethoxy)pyrimidin-2-yl]-1-N-[2-(dimethylamino)ethyl]-5-methoxy-1-N-methylbenzene-1,2,4-triamine is COc1cc(N(C)CCN(C)C)c(N)cc1Nc1ncc(OC(F)F)c(-c2cn3c4c(cccc24)CCC3)n1.

What is the InChIKey of 4-N-[4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-5-(difluoromethoxy)pyrimidin-2-yl]-1-N-[2-(dimethylamino)ethyl]-5-methoxy-1-N-methylbenzene-1,2,4-triamine?

The InChIKey is XIHFOQIAZUUGRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33F2N7O2/c1-35(2)11-12-36(3)22-14-23(38-4)21(13-20(22)31)33-28-32-15-24(39-27(29)30)25(34-28)19-16-37-10-6-8-17-7-5-9-18(19)26(17)37/h5,7,9,13-16,27H,6,8,10-12,31H2,1-4H3,(H,32,33,34).

What are the key properties of 4-N-[4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-5-(difluoromethoxy)pyrimidin-2-yl]-1-N-[2-(dimethylamino)ethyl]-5-methoxy-1-N-methylbenzene-1,2,4-triamine?

4-N-[4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-5-(difluoromethoxy)pyrimidin-2-yl]-1-N-[2-(dimethylamino)ethyl]-5-methoxy-1-N-methylbenzene-1,2,4-triamine has a molecular weight of 537.62 g/mol, XLogP of 4.98, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-N-[4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-5-(difluoromethoxy)pyrimidin-2-yl]-1-N-[2-(dimethylamino)ethyl]-5-methoxy-1-N-methylbenzene-1,2,4-triamine is sourced from PubChem (CID 118521752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).