4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-N-(4-fluoro-2-methyl-5-nitrophenyl)-5-pyrrolidin-1-ylpyrimidin-2-amine

C26H25FN6O2 — CID 129222160

About 4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-N-(4-fluoro-2-methyl-5-nitrophenyl)-5-pyrrolidin-1-ylpyrimidin-2-amine

4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-N-(4-fluoro-2-methyl-5-nitrophenyl)-5-pyrrolidin-1-ylpyrimidin-2-amine (PubChem CID 129222160) has the molecular formula C26H25FN6O2 and a molecular weight of 472.52 g/mol. Its IUPAC name is 4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-N-(4-fluoro-2-methyl-5-nitrophenyl)-5-pyrrolidin-1-ylpyrimidin-2-amine.

Molecular Properties

• Compound Name: 4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-N-(4-fluoro-2-methyl-5-nitrophenyl)-5-pyrrolidin-1-ylpyrimidin-2-amine
• PubChem CID: 129222160
• Molecular Formula: C26H25FN6O2
• Molecular Weight: 472.52 g/mol
• Exact Mass: 472.20
• IUPAC Name: 4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-N-(4-fluoro-2-methyl-5-nitrophenyl)-5-pyrrolidin-1-ylpyrimidin-2-amine
• SMILES: Cc1cc(F)c([N+](=O)[O-])cc1Nc1ncc(N2CCCC2)c(-c2cn3c4c(cccc24)CCC3)n1
• InChI: InChI=1S/C26H25FN6O2/c1-16-12-20(27)22(33(34)35)13-21(16)29-26-28-14-23(31-9-2-3-10-31)24(30-26)19-15-32-11-5-7-17-6-4-8-18(19)25(17)32/h4,6,8,12-15H,2-3,5,7,9-11H2,1H3,(H,28,29,30)
• InChIKey: WUKJYQRNWVQDAH-UHFFFAOYSA-N
• XLogP: 5.74
• TPSA: 89.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	472.52
LogP ≤ 5	5.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-N-(4-fluoro-2-methyl-5-nitrophenyl)-5-pyrrolidin-1-ylpyrimidin-2-amine?

The IUPAC name of 4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-N-(4-fluoro-2-methyl-5-nitrophenyl)-5-pyrrolidin-1-ylpyrimidin-2-amine (CID 129222160) is 4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-N-(4-fluoro-2-methyl-5-nitrophenyl)-5-pyrrolidin-1-ylpyrimidin-2-amine.

What is the SMILES notation for 4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-N-(4-fluoro-2-methyl-5-nitrophenyl)-5-pyrrolidin-1-ylpyrimidin-2-amine?

The canonical SMILES for 4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-N-(4-fluoro-2-methyl-5-nitrophenyl)-5-pyrrolidin-1-ylpyrimidin-2-amine is Cc1cc(F)c([N+](=O)[O-])cc1Nc1ncc(N2CCCC2)c(-c2cn3c4c(cccc24)CCC3)n1.

What is the InChIKey of 4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-N-(4-fluoro-2-methyl-5-nitrophenyl)-5-pyrrolidin-1-ylpyrimidin-2-amine?

The InChIKey is WUKJYQRNWVQDAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25FN6O2/c1-16-12-20(27)22(33(34)35)13-21(16)29-26-28-14-23(31-9-2-3-10-31)24(30-26)19-15-32-11-5-7-17-6-4-8-18(19)25(17)32/h4,6,8,12-15H,2-3,5,7,9-11H2,1H3,(H,28,29,30).

What are the key properties of 4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-N-(4-fluoro-2-methyl-5-nitrophenyl)-5-pyrrolidin-1-ylpyrimidin-2-amine?

4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-N-(4-fluoro-2-methyl-5-nitrophenyl)-5-pyrrolidin-1-ylpyrimidin-2-amine has a molecular weight of 472.52 g/mol, XLogP of 5.74, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-N-(4-fluoro-2-methyl-5-nitrophenyl)-5-pyrrolidin-1-ylpyrimidin-2-amine is sourced from PubChem (CID 129222160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).