1-[3-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-4-imidazol-1-ylbut-2-en-1-one

C28H24ClN7O2S — CID 66877701

About 1-[3-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-4-imidazol-1-ylbut-2-en-1-one

1-[3-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-4-imidazol-1-ylbut-2-en-1-one (PubChem CID 66877701) has the molecular formula C28H24ClN7O2S and a molecular weight of 558.07 g/mol. Its IUPAC name is 1-[3-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-4-imidazol-1-ylbut-2-en-1-one.

Molecular Properties

• Compound Name: 1-[3-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-4-imidazol-1-ylbut-2-en-1-one
• PubChem CID: 66877701
• Molecular Formula: C28H24ClN7O2S
• Molecular Weight: 558.07 g/mol
• Exact Mass: 557.14
• IUPAC Name: 1-[3-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-4-imidazol-1-ylbut-2-en-1-one
• SMILES: O=C(C=CCn1ccnc1)N1CCc2c(sc3ncnc(Nc4ccc(OCc5ccccn5)c(Cl)c4)c23)C1
• InChI: InChI=1S/C28H24ClN7O2S/c29-22-14-19(6-7-23(22)38-16-20-4-1-2-9-31-20)34-27-26-21-8-12-36(15-24(21)39-28(26)33-17-32-27)25(37)5-3-11-35-13-10-30-18-35/h1-7,9-10,13-14,17-18H,8,11-12,15-16H2,(H,32,33,34)
• InChIKey: KZEFBPMZZQUZLU-UHFFFAOYSA-N
• XLogP: 5.40
• TPSA: 98.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.07
LogP ≤ 5	5.40
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 1-[3-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-4-imidazol-1-ylbut-2-en-1-one?

The IUPAC name of 1-[3-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-4-imidazol-1-ylbut-2-en-1-one (CID 66877701) is 1-[3-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-4-imidazol-1-ylbut-2-en-1-one.

What is the SMILES notation for 1-[3-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-4-imidazol-1-ylbut-2-en-1-one?

The canonical SMILES for 1-[3-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-4-imidazol-1-ylbut-2-en-1-one is O=C(C=CCn1ccnc1)N1CCc2c(sc3ncnc(Nc4ccc(OCc5ccccn5)c(Cl)c4)c23)C1.

What is the InChIKey of 1-[3-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-4-imidazol-1-ylbut-2-en-1-one?

The InChIKey is KZEFBPMZZQUZLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24ClN7O2S/c29-22-14-19(6-7-23(22)38-16-20-4-1-2-9-31-20)34-27-26-21-8-12-36(15-24(21)39-28(26)33-17-32-27)25(37)5-3-11-35-13-10-30-18-35/h1-7,9-10,13-14,17-18H,8,11-12,15-16H2,(H,32,33,34).

What are the key properties of 1-[3-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-4-imidazol-1-ylbut-2-en-1-one?

1-[3-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-4-imidazol-1-ylbut-2-en-1-one has a molecular weight of 558.07 g/mol, XLogP of 5.40, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-4-imidazol-1-ylbut-2-en-1-one is sourced from PubChem (CID 66877701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).