4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-5-chloro-N-[2-methoxy-4-[2-(4-methylpiperazin-1-yl)ethoxy]-5-nitrophenyl]pyrimidin-2-amine;methane

C30H36ClN7O4 — CID 159070517

About 4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-5-chloro-N-[2-methoxy-4-[2-(4-methylpiperazin-1-yl)ethoxy]-5-nitrophenyl]pyrimidin-2-amine;methane

4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-5-chloro-N-[2-methoxy-4-[2-(4-methylpiperazin-1-yl)ethoxy]-5-nitrophenyl]pyrimidin-2-amine;methane (PubChem CID 159070517) has the molecular formula C30H36ClN7O4 and a molecular weight of 594.12 g/mol. Its IUPAC name is 4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-5-chloro-N-[2-methoxy-4-[2-(4-methylpiperazin-1-yl)ethoxy]-5-nitrophenyl]pyrimidin-2-amine;methane.

Molecular Properties

• Compound Name: 4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-5-chloro-N-[2-methoxy-4-[2-(4-methylpiperazin-1-yl)ethoxy]-5-nitrophenyl]pyrimidin-2-amine;methane
• PubChem CID: 159070517
• Molecular Formula: C30H36ClN7O4
• Molecular Weight: 594.12 g/mol
• Exact Mass: 593.25
• IUPAC Name: 4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-5-chloro-N-[2-methoxy-4-[2-(4-methylpiperazin-1-yl)ethoxy]-5-nitrophenyl]pyrimidin-2-amine;methane
• SMILES: C.COc1cc(OCCN2CCN(C)CC2)c([N+](=O)[O-])cc1Nc1ncc(Cl)c(-c2cn3c4c(cccc24)CCC3)n1
• InChI: InChI=1S/C29H32ClN7O4.CH4/c1-34-9-11-35(12-10-34)13-14-41-26-16-25(40-2)23(15-24(26)37(38)39)32-29-31-17-22(30)27(33-29)21-18-36-8-4-6-19-5-3-7-20(21)28(19)36;/h3,5,7,15-18H,4,6,8-14H2,1-2H3,(H,31,32,33);1H4
• InChIKey: JZOZKQRPJWKLHD-UHFFFAOYSA-N
• XLogP: 5.62
• TPSA: 110.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	594.12
LogP ≤ 5	5.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

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)-5-chloro-N-[2-methoxy-4-[2-(4-methylpiperazin-1-yl)ethoxy]-5-nitrophenyl]pyrimidin-2-amine;methane?

The IUPAC name of 4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-5-chloro-N-[2-methoxy-4-[2-(4-methylpiperazin-1-yl)ethoxy]-5-nitrophenyl]pyrimidin-2-amine;methane (CID 159070517) is 4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-5-chloro-N-[2-methoxy-4-[2-(4-methylpiperazin-1-yl)ethoxy]-5-nitrophenyl]pyrimidin-2-amine;methane.

What is the SMILES notation for 4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-5-chloro-N-[2-methoxy-4-[2-(4-methylpiperazin-1-yl)ethoxy]-5-nitrophenyl]pyrimidin-2-amine;methane?

The canonical SMILES for 4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-5-chloro-N-[2-methoxy-4-[2-(4-methylpiperazin-1-yl)ethoxy]-5-nitrophenyl]pyrimidin-2-amine;methane is C.COc1cc(OCCN2CCN(C)CC2)c([N+](=O)[O-])cc1Nc1ncc(Cl)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)-5-chloro-N-[2-methoxy-4-[2-(4-methylpiperazin-1-yl)ethoxy]-5-nitrophenyl]pyrimidin-2-amine;methane?

The InChIKey is JZOZKQRPJWKLHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32ClN7O4.CH4/c1-34-9-11-35(12-10-34)13-14-41-26-16-25(40-2)23(15-24(26)37(38)39)32-29-31-17-22(30)27(33-29)21-18-36-8-4-6-19-5-3-7-20(21)28(19)36;/h3,5,7,15-18H,4,6,8-14H2,1-2H3,(H,31,32,33);1H4.

What are the key properties of 4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-5-chloro-N-[2-methoxy-4-[2-(4-methylpiperazin-1-yl)ethoxy]-5-nitrophenyl]pyrimidin-2-amine;methane?

4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-5-chloro-N-[2-methoxy-4-[2-(4-methylpiperazin-1-yl)ethoxy]-5-nitrophenyl]pyrimidin-2-amine;methane has a molecular weight of 594.12 g/mol, XLogP of 5.62, 9 rotatable bonds, 1 hydrogen bond donors, and 10 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)-5-chloro-N-[2-methoxy-4-[2-(4-methylpiperazin-1-yl)ethoxy]-5-nitrophenyl]pyrimidin-2-amine;methane is sourced from PubChem (CID 159070517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).