(E)-4-(dimethylamino)-1-[3-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]anilino]-8-thia-4,6,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-12-yl]but-2-en-1-one

C28H30N6O2S — CID 167459227

About (E)-4-(dimethylamino)-1-[3-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]anilino]-8-thia-4,6,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-12-yl]but-2-en-1-one

(E)-4-(dimethylamino)-1-[3-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]anilino]-8-thia-4,6,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-12-yl]but-2-en-1-one (PubChem CID 167459227) has the molecular formula C28H30N6O2S and a molecular weight of 514.66 g/mol. Its IUPAC name is (E)-4-(dimethylamino)-1-[3-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]anilino]-8-thia-4,6,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-12-yl]but-2-en-1-one.

Molecular Properties

• Compound Name: (E)-4-(dimethylamino)-1-[3-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]anilino]-8-thia-4,6,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-12-yl]but-2-en-1-one
• PubChem CID: 167459227
• Molecular Formula: C28H30N6O2S
• Molecular Weight: 514.66 g/mol
• Exact Mass: 514.22
• IUPAC Name: (E)-4-(dimethylamino)-1-[3-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]anilino]-8-thia-4,6,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-12-yl]but-2-en-1-one
• SMILES: Cc1ccc(Oc2ccc(Nc3ncnc4sc5c(c34)CN(C(=O)/C=C/CN(C)C)CC5)cc2C)cn1
• InChI: InChI=1S/C28H30N6O2S/c1-18-14-20(8-10-23(18)36-21-9-7-19(2)29-15-21)32-27-26-22-16-34(25(35)6-5-12-33(3)4)13-11-24(22)37-28(26)31-17-30-27/h5-10,14-15,17H,11-13,16H2,1-4H3,(H,30,31,32)/b6-5+
• InChIKey: WNKOIPCVAWDCEI-AATRIKPKSA-N
• XLogP: 5.24
• TPSA: 83.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	514.66
LogP ≤ 5	5.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-4-(dimethylamino)-1-[3-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]anilino]-8-thia-4,6,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-12-yl]but-2-en-1-one?

The IUPAC name of (E)-4-(dimethylamino)-1-[3-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]anilino]-8-thia-4,6,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-12-yl]but-2-en-1-one (CID 167459227) is (E)-4-(dimethylamino)-1-[3-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]anilino]-8-thia-4,6,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-12-yl]but-2-en-1-one.

What is the SMILES notation for (E)-4-(dimethylamino)-1-[3-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]anilino]-8-thia-4,6,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-12-yl]but-2-en-1-one?

The canonical SMILES for (E)-4-(dimethylamino)-1-[3-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]anilino]-8-thia-4,6,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-12-yl]but-2-en-1-one is Cc1ccc(Oc2ccc(Nc3ncnc4sc5c(c34)CN(C(=O)/C=C/CN(C)C)CC5)cc2C)cn1.

What is the InChIKey of (E)-4-(dimethylamino)-1-[3-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]anilino]-8-thia-4,6,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-12-yl]but-2-en-1-one?

The InChIKey is WNKOIPCVAWDCEI-AATRIKPKSA-N. The full InChI is InChI=1S/C28H30N6O2S/c1-18-14-20(8-10-23(18)36-21-9-7-19(2)29-15-21)32-27-26-22-16-34(25(35)6-5-12-33(3)4)13-11-24(22)37-28(26)31-17-30-27/h5-10,14-15,17H,11-13,16H2,1-4H3,(H,30,31,32)/b6-5+.

What are the key properties of (E)-4-(dimethylamino)-1-[3-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]anilino]-8-thia-4,6,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-12-yl]but-2-en-1-one?

(E)-4-(dimethylamino)-1-[3-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]anilino]-8-thia-4,6,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-12-yl]but-2-en-1-one has a molecular weight of 514.66 g/mol, XLogP of 5.24, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-4-(dimethylamino)-1-[3-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]anilino]-8-thia-4,6,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-12-yl]but-2-en-1-one is sourced from PubChem (CID 167459227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).