(E)-4-(dimethylamino)-1-[3-[4-[[6-(dimethylamino)-3-pyridinyl]oxy]-3-methylanilino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]but-2-en-1-one

C29H33N7O2S — CID 167459297

About (E)-4-(dimethylamino)-1-[3-[4-[[6-(dimethylamino)-3-pyridinyl]oxy]-3-methylanilino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]but-2-en-1-one

(E)-4-(dimethylamino)-1-[3-[4-[[6-(dimethylamino)-3-pyridinyl]oxy]-3-methylanilino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]but-2-en-1-one (PubChem CID 167459297) has the molecular formula C29H33N7O2S and a molecular weight of 543.70 g/mol. Its IUPAC name is (E)-4-(dimethylamino)-1-[3-[4-[[6-(dimethylamino)-3-pyridinyl]oxy]-3-methylanilino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]but-2-en-1-one.

Molecular Properties

• Compound Name: (E)-4-(dimethylamino)-1-[3-[4-[[6-(dimethylamino)-3-pyridinyl]oxy]-3-methylanilino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]but-2-en-1-one
• PubChem CID: 167459297
• Molecular Formula: C29H33N7O2S
• Molecular Weight: 543.70 g/mol
• Exact Mass: 543.24
• IUPAC Name: (E)-4-(dimethylamino)-1-[3-[4-[[6-(dimethylamino)-3-pyridinyl]oxy]-3-methylanilino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]but-2-en-1-one
• SMILES: Cc1cc(Nc2ncnc3sc4c(c23)CCN(C(=O)/C=C/CN(C)C)C4)ccc1Oc1ccc(N(C)C)nc1
• InChI: InChI=1S/C29H33N7O2S/c1-19-15-20(8-10-23(19)38-21-9-11-25(30-16-21)35(4)5)33-28-27-22-12-14-36(26(37)7-6-13-34(2)3)17-24(22)39-29(27)32-18-31-28/h6-11,15-16,18H,12-14,17H2,1-5H3,(H,31,32,33)/b7-6+
• InChIKey: JMDFNCHGVQPLGD-VOTSOKGWSA-N
• XLogP: 5.00
• TPSA: 86.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.70
LogP ≤ 5	5.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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-[4-[[6-(dimethylamino)-3-pyridinyl]oxy]-3-methylanilino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]but-2-en-1-one?

The IUPAC name of (E)-4-(dimethylamino)-1-[3-[4-[[6-(dimethylamino)-3-pyridinyl]oxy]-3-methylanilino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]but-2-en-1-one (CID 167459297) is (E)-4-(dimethylamino)-1-[3-[4-[[6-(dimethylamino)-3-pyridinyl]oxy]-3-methylanilino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]but-2-en-1-one.

What is the SMILES notation for (E)-4-(dimethylamino)-1-[3-[4-[[6-(dimethylamino)-3-pyridinyl]oxy]-3-methylanilino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]but-2-en-1-one?

The canonical SMILES for (E)-4-(dimethylamino)-1-[3-[4-[[6-(dimethylamino)-3-pyridinyl]oxy]-3-methylanilino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]but-2-en-1-one is Cc1cc(Nc2ncnc3sc4c(c23)CCN(C(=O)/C=C/CN(C)C)C4)ccc1Oc1ccc(N(C)C)nc1.

What is the InChIKey of (E)-4-(dimethylamino)-1-[3-[4-[[6-(dimethylamino)-3-pyridinyl]oxy]-3-methylanilino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]but-2-en-1-one?

The InChIKey is JMDFNCHGVQPLGD-VOTSOKGWSA-N. The full InChI is InChI=1S/C29H33N7O2S/c1-19-15-20(8-10-23(19)38-21-9-11-25(30-16-21)35(4)5)33-28-27-22-12-14-36(26(37)7-6-13-34(2)3)17-24(22)39-29(27)32-18-31-28/h6-11,15-16,18H,12-14,17H2,1-5H3,(H,31,32,33)/b7-6+.

What are the key properties of (E)-4-(dimethylamino)-1-[3-[4-[[6-(dimethylamino)-3-pyridinyl]oxy]-3-methylanilino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]but-2-en-1-one?

(E)-4-(dimethylamino)-1-[3-[4-[[6-(dimethylamino)-3-pyridinyl]oxy]-3-methylanilino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]but-2-en-1-one has a molecular weight of 543.70 g/mol, XLogP of 5.00, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-4-(dimethylamino)-1-[3-[4-[[6-(dimethylamino)-3-pyridinyl]oxy]-3-methylanilino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]but-2-en-1-one is sourced from PubChem (CID 167459297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).