1-N-[4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)pyrimidin-2-yl]-4-N-[2-[bis(trideuteriomethyl)amino]ethyl]-2-methoxy-4-N-methyl-5-nitrobenzene-1,4-diamine

C27H31N7O3 — CID 153412152

About 1-N-[4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)pyrimidin-2-yl]-4-N-[2-[bis(trideuteriomethyl)amino]ethyl]-2-methoxy-4-N-methyl-5-nitrobenzene-1,4-diamine

1-N-[4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)pyrimidin-2-yl]-4-N-[2-[bis(trideuteriomethyl)amino]ethyl]-2-methoxy-4-N-methyl-5-nitrobenzene-1,4-diamine (PubChem CID 153412152) has the molecular formula C27H31N7O3 and a molecular weight of 507.63 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)pyrimidin-2-yl]-4-N-[2-[bis(trideuteriomethyl)amino]ethyl]-2-methoxy-4-N-methyl-5-nitrobenzene-1,4-diamine.

Molecular Properties

• Compound Name: 1-N-[4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)pyrimidin-2-yl]-4-N-[2-[bis(trideuteriomethyl)amino]ethyl]-2-methoxy-4-N-methyl-5-nitrobenzene-1,4-diamine
• PubChem CID: 153412152
• Molecular Formula: C27H31N7O3
• Molecular Weight: 507.63 g/mol
• Exact Mass: 507.29
• IUPAC Name: 1-N-[4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)pyrimidin-2-yl]-4-N-[2-[bis(trideuteriomethyl)amino]ethyl]-2-methoxy-4-N-methyl-5-nitrobenzene-1,4-diamine
• SMILES: [2H]C([2H])([2H])N(CCN(C)c1cc(OC)c(Nc2nccc(-c3cn4c5c(cccc35)CCC4)n2)cc1[N+](=O)[O-])C([2H])([2H])[2H]
• InChI: InChI=1S/C27H31N7O3/c1-31(2)13-14-32(3)23-16-25(37-4)22(15-24(23)34(35)36)30-27-28-11-10-21(29-27)20-17-33-12-6-8-18-7-5-9-19(20)26(18)33/h5,7,9-11,15-17H,6,8,12-14H2,1-4H3,(H,28,29,30)/i1D3,2D3
• InChIKey: HMRWVNHGSGXFTE-WFGJKAKNSA-N
• XLogP: 4.70
• TPSA: 101.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.63
LogP ≤ 5	4.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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 1-N-[4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)pyrimidin-2-yl]-4-N-[2-[bis(trideuteriomethyl)amino]ethyl]-2-methoxy-4-N-methyl-5-nitrobenzene-1,4-diamine?

The IUPAC name of 1-N-[4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)pyrimidin-2-yl]-4-N-[2-[bis(trideuteriomethyl)amino]ethyl]-2-methoxy-4-N-methyl-5-nitrobenzene-1,4-diamine (CID 153412152) is 1-N-[4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)pyrimidin-2-yl]-4-N-[2-[bis(trideuteriomethyl)amino]ethyl]-2-methoxy-4-N-methyl-5-nitrobenzene-1,4-diamine.

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)pyrimidin-2-yl]-4-N-[2-[bis(trideuteriomethyl)amino]ethyl]-2-methoxy-4-N-methyl-5-nitrobenzene-1,4-diamine?

The canonical SMILES for 1-N-[4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)pyrimidin-2-yl]-4-N-[2-[bis(trideuteriomethyl)amino]ethyl]-2-methoxy-4-N-methyl-5-nitrobenzene-1,4-diamine is [2H]C([2H])([2H])N(CCN(C)c1cc(OC)c(Nc2nccc(-c3cn4c5c(cccc35)CCC4)n2)cc1[N+](=O)[O-])C([2H])([2H])[2H].

What is the InChIKey of 1-N-[4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)pyrimidin-2-yl]-4-N-[2-[bis(trideuteriomethyl)amino]ethyl]-2-methoxy-4-N-methyl-5-nitrobenzene-1,4-diamine?

The InChIKey is HMRWVNHGSGXFTE-WFGJKAKNSA-N. The full InChI is InChI=1S/C27H31N7O3/c1-31(2)13-14-32(3)23-16-25(37-4)22(15-24(23)34(35)36)30-27-28-11-10-21(29-27)20-17-33-12-6-8-18-7-5-9-19(20)26(18)33/h5,7,9-11,15-17H,6,8,12-14H2,1-4H3,(H,28,29,30)/i1D3,2D3.

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)pyrimidin-2-yl]-4-N-[2-[bis(trideuteriomethyl)amino]ethyl]-2-methoxy-4-N-methyl-5-nitrobenzene-1,4-diamine?

1-N-[4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)pyrimidin-2-yl]-4-N-[2-[bis(trideuteriomethyl)amino]ethyl]-2-methoxy-4-N-methyl-5-nitrobenzene-1,4-diamine has a molecular weight of 507.63 g/mol, XLogP of 4.70, 11 rotatable bonds, 1 hydrogen bond donors, and 9 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)pyrimidin-2-yl]-4-N-[2-[bis(trideuteriomethyl)amino]ethyl]-2-methoxy-4-N-methyl-5-nitrobenzene-1,4-diamine is sourced from PubChem (CID 153412152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).