3-[4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methyl-5-nitroanilino]pyrimidin-5-yl]prop-2-enenitrile;molecular fluorine

C30H32F10N8O2 — CID 160748511

About 3-[4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methyl-5-nitroanilino]pyrimidin-5-yl]prop-2-enenitrile;molecular fluorine

3-[4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methyl-5-nitroanilino]pyrimidin-5-yl]prop-2-enenitrile;molecular fluorine (PubChem CID 160748511) has the molecular formula C30H32F10N8O2 and a molecular weight of 726.62 g/mol. Its IUPAC name is 3-[4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methyl-5-nitroanilino]pyrimidin-5-yl]prop-2-enenitrile;molecular fluorine.

Molecular Properties

• Compound Name: 3-[4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methyl-5-nitroanilino]pyrimidin-5-yl]prop-2-enenitrile;molecular fluorine
• PubChem CID: 160748511
• Molecular Formula: C30H32F10N8O2
• Molecular Weight: 726.62 g/mol
• Exact Mass: 726.25
• IUPAC Name: 3-[4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methyl-5-nitroanilino]pyrimidin-5-yl]prop-2-enenitrile;molecular fluorine
• SMILES: Cc1cc(N(C)CCN(C)C)c([N+](=O)[O-])cc1Nc1ncc(C=CC#N)c(-c2cn3c4c(cccc24)CCC3)n1.FF.FF.FF.FF.FF
• InChI: InChI=1S/C30H32N8O2.5F2/c1-20-16-26(36(4)15-14-35(2)3)27(38(39)40)17-25(20)33-30-32-18-22(9-6-12-31)28(34-30)24-19-37-13-7-10-21-8-5-11-23(24)29(21)37;5*1-2/h5-6,8-9,11,16-19H,7,10,13-15H2,1-4H3,(H,32,33,34)
• InChIKey: RWMUWYOWNSXSHI-UHFFFAOYSA-N
• XLogP: 9.74
• TPSA: 116.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	726.62
LogP ≤ 5	9.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'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 3-[4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methyl-5-nitroanilino]pyrimidin-5-yl]prop-2-enenitrile;molecular fluorine?

The IUPAC name of 3-[4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methyl-5-nitroanilino]pyrimidin-5-yl]prop-2-enenitrile;molecular fluorine (CID 160748511) is 3-[4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methyl-5-nitroanilino]pyrimidin-5-yl]prop-2-enenitrile;molecular fluorine.

What is the SMILES notation for 3-[4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methyl-5-nitroanilino]pyrimidin-5-yl]prop-2-enenitrile;molecular fluorine?

The canonical SMILES for 3-[4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methyl-5-nitroanilino]pyrimidin-5-yl]prop-2-enenitrile;molecular fluorine is Cc1cc(N(C)CCN(C)C)c([N+](=O)[O-])cc1Nc1ncc(C=CC#N)c(-c2cn3c4c(cccc24)CCC3)n1.FF.FF.FF.FF.FF.

What is the InChIKey of 3-[4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methyl-5-nitroanilino]pyrimidin-5-yl]prop-2-enenitrile;molecular fluorine?

The InChIKey is RWMUWYOWNSXSHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N8O2.5F2/c1-20-16-26(36(4)15-14-35(2)3)27(38(39)40)17-25(20)33-30-32-18-22(9-6-12-31)28(34-30)24-19-37-13-7-10-21-8-5-11-23(24)29(21)37;5*1-2/h5-6,8-9,11,16-19H,7,10,13-15H2,1-4H3,(H,32,33,34);;;;;.

What are the key properties of 3-[4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methyl-5-nitroanilino]pyrimidin-5-yl]prop-2-enenitrile;molecular fluorine?

3-[4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methyl-5-nitroanilino]pyrimidin-5-yl]prop-2-enenitrile;molecular fluorine has a molecular weight of 726.62 g/mol, XLogP of 9.74, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methyl-5-nitroanilino]pyrimidin-5-yl]prop-2-enenitrile;molecular fluorine is sourced from PubChem (CID 160748511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).