12-[4-(dimethylamino)cyclohexyl]oxy-N-[4-(4-methylpiperazin-1-yl)phenyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-10-amine

C28H38N6OS — CID 90271802

About 12-[4-(dimethylamino)cyclohexyl]oxy-N-[4-(4-methylpiperazin-1-yl)phenyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-10-amine

12-[4-(dimethylamino)cyclohexyl]oxy-N-[4-(4-methylpiperazin-1-yl)phenyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-10-amine (PubChem CID 90271802) has the molecular formula C28H38N6OS and a molecular weight of 506.72 g/mol. Its IUPAC name is 12-[4-(dimethylamino)cyclohexyl]oxy-N-[4-(4-methylpiperazin-1-yl)phenyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-10-amine.

Molecular Properties

• Compound Name: 12-[4-(dimethylamino)cyclohexyl]oxy-N-[4-(4-methylpiperazin-1-yl)phenyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-10-amine
• PubChem CID: 90271802
• Molecular Formula: C28H38N6OS
• Molecular Weight: 506.72 g/mol
• Exact Mass: 506.28
• IUPAC Name: 12-[4-(dimethylamino)cyclohexyl]oxy-N-[4-(4-methylpiperazin-1-yl)phenyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-10-amine
• SMILES: CN1CCN(c2ccc(Nc3nc(OC4CCC(N(C)C)CC4)c4c5c(sc4n3)CCC5)cc2)CC1
• InChI: InChI=1S/C28H38N6OS/c1-32(2)20-11-13-22(14-12-20)35-26-25-23-5-4-6-24(23)36-27(25)31-28(30-26)29-19-7-9-21(10-8-19)34-17-15-33(3)16-18-34/h7-10,20,22H,4-6,11-18H2,1-3H3,(H,29,30,31)
• InChIKey: ZUGIVWCXKHOFQY-UHFFFAOYSA-N
• XLogP: 4.93
• TPSA: 56.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.72
LogP ≤ 5	4.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 12-[4-(dimethylamino)cyclohexyl]oxy-N-[4-(4-methylpiperazin-1-yl)phenyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-10-amine?

The IUPAC name of 12-[4-(dimethylamino)cyclohexyl]oxy-N-[4-(4-methylpiperazin-1-yl)phenyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-10-amine (CID 90271802) is 12-[4-(dimethylamino)cyclohexyl]oxy-N-[4-(4-methylpiperazin-1-yl)phenyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-10-amine.

What is the SMILES notation for 12-[4-(dimethylamino)cyclohexyl]oxy-N-[4-(4-methylpiperazin-1-yl)phenyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-10-amine?

The canonical SMILES for 12-[4-(dimethylamino)cyclohexyl]oxy-N-[4-(4-methylpiperazin-1-yl)phenyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-10-amine is CN1CCN(c2ccc(Nc3nc(OC4CCC(N(C)C)CC4)c4c5c(sc4n3)CCC5)cc2)CC1.

What is the InChIKey of 12-[4-(dimethylamino)cyclohexyl]oxy-N-[4-(4-methylpiperazin-1-yl)phenyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-10-amine?

The InChIKey is ZUGIVWCXKHOFQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38N6OS/c1-32(2)20-11-13-22(14-12-20)35-26-25-23-5-4-6-24(23)36-27(25)31-28(30-26)29-19-7-9-21(10-8-19)34-17-15-33(3)16-18-34/h7-10,20,22H,4-6,11-18H2,1-3H3,(H,29,30,31).

What are the key properties of 12-[4-(dimethylamino)cyclohexyl]oxy-N-[4-(4-methylpiperazin-1-yl)phenyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-10-amine?

12-[4-(dimethylamino)cyclohexyl]oxy-N-[4-(4-methylpiperazin-1-yl)phenyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-10-amine has a molecular weight of 506.72 g/mol, XLogP of 4.93, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 12-[4-(dimethylamino)cyclohexyl]oxy-N-[4-(4-methylpiperazin-1-yl)phenyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-10-amine is sourced from PubChem (CID 90271802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).