1-N-[4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-5-bromopyrimidin-2-yl]-4-N-[2-(dimethylamino)ethyl]-4-N,2-dimethyl-5-nitrobenzene-1,4-diamine;1-N-[4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-5-[(E)-2-dimethylphosphorylethenyl]pyrimidin-2-yl]-4-N-[2-(dimethylamino)ethyl]-4-N,2-dimethyl-5-nitrobenzene-1,4-diamine;molecular fluorine

C58H68BrF16N14O5P — CID 157195346

IUPAC1-N-[4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-5-bromopyrimidin-2-yl]-4-N-[2-(dimethylamino)ethyl]-4-N,2-dimethyl-5-nitrobenzene-1,4-diamine;1-N-[4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-5-[(E)-2-dimethylphosphorylethenyl]pyrimidin-2-yl]-4-N-[2-(dimethylamino)ethyl]-4-N,2-dimethyl-5-nitrobenzene-1,4-diamine;molecular fluorine
SMILESCc1cc(N(C)CCN(C)C)c([N+](=O)[O-])cc1Nc1ncc(/C=C/P(C)(C)=O)c(-c2cn3c4c(cccc24)CCC3)n1.Cc1cc(N(C)CCN(C)C)c([N+](=O)[O-])cc1Nc1ncc(Br)c(-c2cn3c4c(cccc24)CCC3)n1.FF.FF.FF.FF.FF.FF.FF.FF
InChIInChI=1S/C31H38N7O3P.C27H30BrN7O2.8F2/c1-21-17-27(36(4)15-14-35(2)3)28(38(39)40)18-26(21)33-31-32-19-23(12-16-42(5,6)41)29(34-31)25-20-37-13-8-10-22-9-7-11-24(25)30(22)37;1-17-13-23(33(4)12-11-32(2)3)24(35(36)37)14-22(17)30-27-29-15-21(28)25(31-27)20-16-34-10-6-8-18-7-5-9-19(20)26(18)34;8*1-2/h7,9,11-12,16-20H,8,10,13-15H2,1-6H3,(H,32,33,34);5,7,9,13-16H,6,8,10-12H2,1-4H3,(H,29,30,31);;;;;;;;/b16-12+;;;;;;;;;
InChIKeyAQEIYUZZZOTCSG-KJLBAPSCSA-N
MW1456.12 g/mol
LogP19.08
Rot. Bonds18

About 1-N-[4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-5-bromopyrimidin-2-yl]-4-N-[2-(dimethylamino)ethyl]-4-N,2-dimethyl-5-nitrobenzene-1,4-diamine;1-N-[4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-5-[(E)-2-dimethylphosphorylethenyl]pyrimidin-2-yl]-4-N-[2-(dimethylamino)ethyl]-4-N,2-dimethyl-5-nitrobenzene-1,4-diamine;molecular fluorine

1-N-[4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-5-bromopyrimidin-2-yl]-4-N-[2-(dimethylamino)ethyl]-4-N,2-dimethyl-5-nitrobenzene-1,4-diamine;1-N-[4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-5-[(E)-2-dimethylphosphorylethenyl]pyrimidin-2-yl]-4-N-[2-(dimethylamino)ethyl]-4-N,2-dimethyl-5-nitrobenzene-1,4-diamine;molecular fluorine (PubChem CID 157195346) has the molecular formula C58H68BrF16N14O5P and a molecular weight of 1456.12 g/mol. Its IUPAC name is 1-N-[4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-5-bromopyrimidin-2-yl]-4-N-[2-(dimethylamino)ethyl]-4-N,2-dimethyl-5-nitrobenzene-1,4-diamine;1-N-[4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-5-[(E)-2-dimethylphosphorylethenyl]pyrimidin-2-yl]-4-N-[2-(dimethylamino)ethyl]-4-N,2-dimethyl-5-nitrobenzene-1,4-diamine;molecular fluorine.

Molecular Properties

Compound Name1-N-[4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-5-bromopyrimidin-2-yl]-4-N-[2-(dimethylamino)ethyl]-4-N,2-dimethyl-5-nitrobenzene-1,4-diamine;1-N-[4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-5-[(E)-2-dimethylphosphorylethenyl]pyrimidin-2-yl]-4-N-[2-(dimethylamino)ethyl]-4-N,2-dimethyl-5-nitrobenzene-1,4-diamine;molecular fluorine
PubChem CID157195346
Molecular FormulaC58H68BrF16N14O5P
Molecular Weight1456.12 g/mol
Exact Mass1454.42
IUPAC Name1-N-[4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-5-bromopyrimidin-2-yl]-4-N-[2-(dimethylamino)ethyl]-4-N,2-dimethyl-5-nitrobenzene-1,4-diamine;1-N-[4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-5-[(E)-2-dimethylphosphorylethenyl]pyrimidin-2-yl]-4-N-[2-(dimethylamino)ethyl]-4-N,2-dimethyl-5-nitrobenzene-1,4-diamine;molecular fluorine
SMILESCc1cc(N(C)CCN(C)C)c([N+](=O)[O-])cc1Nc1ncc(/C=C/P(C)(C)=O)c(-c2cn3c4c(cccc24)CCC3)n1.Cc1cc(N(C)CCN(C)C)c([N+](=O)[O-])cc1Nc1ncc(Br)c(-c2cn3c4c(cccc24)CCC3)n1.FF.FF.FF.FF.FF.FF.FF.FF
InChIInChI=1S/C31H38N7O3P.C27H30BrN7O2.8F2/c1-21-17-27(36(4)15-14-35(2)3)28(38(39)40)18-26(21)33-31-32-19-23(12-16-42(5,6)41)29(34-31)25-20-37-13-8-10-22-9-7-11-24(25)30(22)37;1-17-13-23(33(4)12-11-32(2)3)24(35(36)37)14-22(17)30-27-29-15-21(28)25(31-27)20-16-34-10-6-8-18-7-5-9-19(20)26(18)34;8*1-2/h7,9,11-12,16-20H,8,10,13-15H2,1-6H3,(H,32,33,34);5,7,9,13-16H,6,8,10-12H2,1-4H3,(H,29,30,31);;;;;;;;/b16-12+;;;;;;;;;
InChIKeyAQEIYUZZZOTCSG-KJLBAPSCSA-N
XLogP19.08
TPSA201.79 Ų
H-Bond Donors2
H-Bond Acceptors17
Rotatable Bonds18
Heavy Atoms95
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001456.12
LogP ≤ 519.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze 1-N-[4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-5-bromopyrimidin-2-yl]-4-N-[2-(dimethylamino)ethyl]-4-N,2-dimethyl-5-nitrobenzene-1,4-diamine;1-N-[4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-5-[(E)-2-dimethylphosphorylethenyl]pyrimidin-2-yl]-4-N-[2-(dimethylamino)ethyl]-4-N,2-dimethyl-5-nitrobenzene-1,4-diamine;molecular fluorine with MolForge

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Related Compounds

1-N-[4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-5-[(E)-2-dimethylphosphorylethenyl]pyrimidin-2-yl]-4-N-[2-(dimethylamino)ethyl]-2-methoxy-4-N-methyl-5-nitrobenzene-1,4-diamine
CID 118514897
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
1-N-[4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-5-pyrrolidin-1-ylpyrimidin-2-yl]-4-N-[2-(dimethylamino)ethyl]-4-N,2-dimethyl-5-nitrobenzene-1,4-diamine
CID 129222241
1-N-[4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-5-(1-methylimidazol-2-yl)pyrimidin-2-yl]-4-N-[2-(dimethylamino)ethyl]-4-N,2-dimethyl-5-nitrobenzene-1,4-diamine
CID 129222142
1-N-[4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-5-methylpyrimidin-2-yl]-4-N-[2-(dimethylamino)ethyl]-2-methoxy-4-N-methyl-5-nitrobenzene-1,4-diamine
CID 129226116
4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-2-[4-[2-(dimethylamino)ethyl-methylamino]-2-ethyl-5-nitroanilino]pyrimidine-5-carboxylic acid
CID 144961179
1-N-[4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-5-(2-methoxyethoxy)pyrimidin-2-yl]-4-N-[2-(dimethylamino)ethyl]-2-methoxy-4-N-methyl-5-nitrobenzene-1,4-diamine
CID 118521770
4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-nitroanilino]pyrimidine-5-carbohydrazide
CID 118514909
4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-nitroanilino]pyrimidine-5-carbonitrile
CID 129206423
1-N-[4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-5-(1,3,4-oxadiazol-2-yl)pyrimidin-2-yl]-4-N-[2-(dimethylamino)ethyl]-2-methoxy-4-N-methyl-5-nitrobenzene-1,4-diamine
CID 118521773
1-N-[4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-5-(2,5-dimethylpyrazol-3-yl)pyrimidin-2-yl]-4-N-[2-(dimethylamino)ethyl]-2-methoxy-4-N-methyl-5-nitrobenzene-1,4-diamine
CID 118521808
N-[5-[[4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-5-(2-hydroxypropoxy)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methylphenyl]prop-2-enamide
CID 129222378

Frequently Asked Questions

What is the IUPAC name of 1-N-[4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-5-bromopyrimidin-2-yl]-4-N-[2-(dimethylamino)ethyl]-4-N,2-dimethyl-5-nitrobenzene-1,4-diamine;1-N-[4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-5-[(E)-2-dimethylphosphorylethenyl]pyrimidin-2-yl]-4-N-[2-(dimethylamino)ethyl]-4-N,2-dimethyl-5-nitrobenzene-1,4-diamine;molecular fluorine?
The IUPAC name of 1-N-[4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-5-bromopyrimidin-2-yl]-4-N-[2-(dimethylamino)ethyl]-4-N,2-dimethyl-5-nitrobenzene-1,4-diamine;1-N-[4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-5-[(E)-2-dimethylphosphorylethenyl]pyrimidin-2-yl]-4-N-[2-(dimethylamino)ethyl]-4-N,2-dimethyl-5-nitrobenzene-1,4-diamine;molecular fluorine (CID 157195346) is 1-N-[4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-5-bromopyrimidin-2-yl]-4-N-[2-(dimethylamino)ethyl]-4-N,2-dimethyl-5-nitrobenzene-1,4-diamine;1-N-[4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-5-[(E)-2-dimethylphosphorylethenyl]pyrimidin-2-yl]-4-N-[2-(dimethylamino)ethyl]-4-N,2-dimethyl-5-nitrobenzene-1,4-diamine;molecular fluorine.
What is the SMILES notation for 1-N-[4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-5-bromopyrimidin-2-yl]-4-N-[2-(dimethylamino)ethyl]-4-N,2-dimethyl-5-nitrobenzene-1,4-diamine;1-N-[4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-5-[(E)-2-dimethylphosphorylethenyl]pyrimidin-2-yl]-4-N-[2-(dimethylamino)ethyl]-4-N,2-dimethyl-5-nitrobenzene-1,4-diamine;molecular fluorine?
The canonical SMILES for 1-N-[4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-5-bromopyrimidin-2-yl]-4-N-[2-(dimethylamino)ethyl]-4-N,2-dimethyl-5-nitrobenzene-1,4-diamine;1-N-[4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-5-[(E)-2-dimethylphosphorylethenyl]pyrimidin-2-yl]-4-N-[2-(dimethylamino)ethyl]-4-N,2-dimethyl-5-nitrobenzene-1,4-diamine;molecular fluorine is Cc1cc(N(C)CCN(C)C)c([N+](=O)[O-])cc1Nc1ncc(/C=C/P(C)(C)=O)c(-c2cn3c4c(cccc24)CCC3)n1.Cc1cc(N(C)CCN(C)C)c([N+](=O)[O-])cc1Nc1ncc(Br)c(-c2cn3c4c(cccc24)CCC3)n1.FF.FF.FF.FF.FF.FF.FF.FF.
What is the InChIKey of 1-N-[4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-5-bromopyrimidin-2-yl]-4-N-[2-(dimethylamino)ethyl]-4-N,2-dimethyl-5-nitrobenzene-1,4-diamine;1-N-[4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-5-[(E)-2-dimethylphosphorylethenyl]pyrimidin-2-yl]-4-N-[2-(dimethylamino)ethyl]-4-N,2-dimethyl-5-nitrobenzene-1,4-diamine;molecular fluorine?
The InChIKey is AQEIYUZZZOTCSG-KJLBAPSCSA-N. The full InChI is InChI=1S/C31H38N7O3P.C27H30BrN7O2.8F2/c1-21-17-27(36(4)15-14-35(2)3)28(38(39)40)18-26(21)33-31-32-19-23(12-16-42(5,6)41)29(34-31)25-20-37-13-8-10-22-9-7-11-24(25)30(22)37;1-17-13-23(33(4)12-11-32(2)3)24(35(36)37)14-22(17)30-27-29-15-21(28)25(31-27)20-16-34-10-6-8-18-7-5-9-19(20)26(18)34;8*1-2/h7,9,11-12,16-20H,8,10,13-15H2,1-6H3,(H,32,33,34);5,7,9,13-16H,6,8,10-12H2,1-4H3,(H,29,30,31);;;;;;;;/b16-12+;;;;;;;;;.
What are the key properties of 1-N-[4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-5-bromopyrimidin-2-yl]-4-N-[2-(dimethylamino)ethyl]-4-N,2-dimethyl-5-nitrobenzene-1,4-diamine;1-N-[4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-5-[(E)-2-dimethylphosphorylethenyl]pyrimidin-2-yl]-4-N-[2-(dimethylamino)ethyl]-4-N,2-dimethyl-5-nitrobenzene-1,4-diamine;molecular fluorine?
1-N-[4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-5-bromopyrimidin-2-yl]-4-N-[2-(dimethylamino)ethyl]-4-N,2-dimethyl-5-nitrobenzene-1,4-diamine;1-N-[4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-5-[(E)-2-dimethylphosphorylethenyl]pyrimidin-2-yl]-4-N-[2-(dimethylamino)ethyl]-4-N,2-dimethyl-5-nitrobenzene-1,4-diamine;molecular fluorine has a molecular weight of 1456.12 g/mol, XLogP of 19.08, 18 rotatable bonds, 2 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-5-bromopyrimidin-2-yl]-4-N-[2-(dimethylamino)ethyl]-4-N,2-dimethyl-5-nitrobenzene-1,4-diamine;1-N-[4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-5-[(E)-2-dimethylphosphorylethenyl]pyrimidin-2-yl]-4-N-[2-(dimethylamino)ethyl]-4-N,2-dimethyl-5-nitrobenzene-1,4-diamine;molecular fluorine is sourced from PubChem (CID 157195346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).