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

C32H37N9O3 — CID 118521808

About 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

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 (PubChem CID 118521808) has the molecular formula C32H37N9O3 and a molecular weight of 595.71 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-(2,5-dimethylpyrazol-3-yl)pyrimidin-2-yl]-4-N-[2-(dimethylamino)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)-5-(2,5-dimethylpyrazol-3-yl)pyrimidin-2-yl]-4-N-[2-(dimethylamino)ethyl]-2-methoxy-4-N-methyl-5-nitrobenzene-1,4-diamine
• PubChem CID: 118521808
• Molecular Formula: C32H37N9O3
• Molecular Weight: 595.71 g/mol
• Exact Mass: 595.30
• IUPAC Name: 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
• SMILES: COc1cc(N(C)CCN(C)C)c([N+](=O)[O-])cc1Nc1ncc(-c2cc(C)nn2C)c(-c2cn3c4c(cccc24)CCC3)n1
• InChI: InChI=1S/C32H37N9O3/c1-20-15-26(39(5)36-20)23-18-33-32(35-30(23)24-19-40-12-8-10-21-9-7-11-22(24)31(21)40)34-25-16-28(41(42)43)27(17-29(25)44-6)38(4)14-13-37(2)3/h7,9,11,15-19H,8,10,12-14H2,1-6H3,(H,33,34,35)
• InChIKey: YRQVBAZQARLLML-UHFFFAOYSA-N
• XLogP: 5.41
• TPSA: 119.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	595.71
LogP ≤ 5	5.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

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)-5-(2,5-dimethylpyrazol-3-yl)pyrimidin-2-yl]-4-N-[2-(dimethylamino)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)-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) is 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.

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-(2,5-dimethylpyrazol-3-yl)pyrimidin-2-yl]-4-N-[2-(dimethylamino)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)-5-(2,5-dimethylpyrazol-3-yl)pyrimidin-2-yl]-4-N-[2-(dimethylamino)ethyl]-2-methoxy-4-N-methyl-5-nitrobenzene-1,4-diamine is COc1cc(N(C)CCN(C)C)c([N+](=O)[O-])cc1Nc1ncc(-c2cc(C)nn2C)c(-c2cn3c4c(cccc24)CCC3)n1.

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-(2,5-dimethylpyrazol-3-yl)pyrimidin-2-yl]-4-N-[2-(dimethylamino)ethyl]-2-methoxy-4-N-methyl-5-nitrobenzene-1,4-diamine?

The InChIKey is YRQVBAZQARLLML-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37N9O3/c1-20-15-26(39(5)36-20)23-18-33-32(35-30(23)24-19-40-12-8-10-21-9-7-11-22(24)31(21)40)34-25-16-28(41(42)43)27(17-29(25)44-6)38(4)14-13-37(2)3/h7,9,11,15-19H,8,10,12-14H2,1-6H3,(H,33,34,35).

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-(2,5-dimethylpyrazol-3-yl)pyrimidin-2-yl]-4-N-[2-(dimethylamino)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)-5-(2,5-dimethylpyrazol-3-yl)pyrimidin-2-yl]-4-N-[2-(dimethylamino)ethyl]-2-methoxy-4-N-methyl-5-nitrobenzene-1,4-diamine has a molecular weight of 595.71 g/mol, XLogP of 5.41, 10 rotatable bonds, 1 hydrogen bond donors, and 11 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-(2,5-dimethylpyrazol-3-yl)pyrimidin-2-yl]-4-N-[2-(dimethylamino)ethyl]-2-methoxy-4-N-methyl-5-nitrobenzene-1,4-diamine is sourced from PubChem (CID 118521808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).