1-amino-4-[3-[[4-chloro-6-(3-methylanilino)-1,3,5-triazin-2-yl]amino]-2,4,5,6-tetramethylanilino]-2-methylanthracene-9,10-dione

C35H32ClN7O2 — CID 91380088

About 1-amino-4-[3-[[4-chloro-6-(3-methylanilino)-1,3,5-triazin-2-yl]amino]-2,4,5,6-tetramethylanilino]-2-methylanthracene-9,10-dione

1-amino-4-[3-[[4-chloro-6-(3-methylanilino)-1,3,5-triazin-2-yl]amino]-2,4,5,6-tetramethylanilino]-2-methylanthracene-9,10-dione (PubChem CID 91380088) has the molecular formula C35H32ClN7O2 and a molecular weight of 618.14 g/mol. Its IUPAC name is 1-amino-4-[3-[[4-chloro-6-(3-methylanilino)-1,3,5-triazin-2-yl]amino]-2,4,5,6-tetramethylanilino]-2-methylanthracene-9,10-dione.

Molecular Properties

• Compound Name: 1-amino-4-[3-[[4-chloro-6-(3-methylanilino)-1,3,5-triazin-2-yl]amino]-2,4,5,6-tetramethylanilino]-2-methylanthracene-9,10-dione
• PubChem CID: 91380088
• Molecular Formula: C35H32ClN7O2
• Molecular Weight: 618.14 g/mol
• Exact Mass: 617.23
• IUPAC Name: 1-amino-4-[3-[[4-chloro-6-(3-methylanilino)-1,3,5-triazin-2-yl]amino]-2,4,5,6-tetramethylanilino]-2-methylanthracene-9,10-dione
• SMILES: Cc1cccc(Nc2nc(Cl)nc(Nc3c(C)c(C)c(C)c(Nc4cc(C)c(N)c5c4C(=O)c4ccccc4C5=O)c3C)n2)c1
• InChI: InChI=1S/C35H32ClN7O2/c1-16-10-9-11-22(14-16)38-34-41-33(36)42-35(43-34)40-30-20(5)18(3)19(4)29(21(30)6)39-25-15-17(2)28(37)27-26(25)31(44)23-12-7-8-13-24(23)32(27)45/h7-15,39H,37H2,1-6H3,(H2,38,40,41,42,43)
• InChIKey: YIJCITYPERQFEY-UHFFFAOYSA-N
• XLogP: 7.96
• TPSA: 134.92 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	618.14
LogP ≤ 5	7.96
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-amino-4-[3-[[4-chloro-6-(3-methylanilino)-1,3,5-triazin-2-yl]amino]-2,4,5,6-tetramethylanilino]-2-methylanthracene-9,10-dione?

The IUPAC name of 1-amino-4-[3-[[4-chloro-6-(3-methylanilino)-1,3,5-triazin-2-yl]amino]-2,4,5,6-tetramethylanilino]-2-methylanthracene-9,10-dione (CID 91380088) is 1-amino-4-[3-[[4-chloro-6-(3-methylanilino)-1,3,5-triazin-2-yl]amino]-2,4,5,6-tetramethylanilino]-2-methylanthracene-9,10-dione.

What is the SMILES notation for 1-amino-4-[3-[[4-chloro-6-(3-methylanilino)-1,3,5-triazin-2-yl]amino]-2,4,5,6-tetramethylanilino]-2-methylanthracene-9,10-dione?

The canonical SMILES for 1-amino-4-[3-[[4-chloro-6-(3-methylanilino)-1,3,5-triazin-2-yl]amino]-2,4,5,6-tetramethylanilino]-2-methylanthracene-9,10-dione is Cc1cccc(Nc2nc(Cl)nc(Nc3c(C)c(C)c(C)c(Nc4cc(C)c(N)c5c4C(=O)c4ccccc4C5=O)c3C)n2)c1.

What is the InChIKey of 1-amino-4-[3-[[4-chloro-6-(3-methylanilino)-1,3,5-triazin-2-yl]amino]-2,4,5,6-tetramethylanilino]-2-methylanthracene-9,10-dione?

The InChIKey is YIJCITYPERQFEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H32ClN7O2/c1-16-10-9-11-22(14-16)38-34-41-33(36)42-35(43-34)40-30-20(5)18(3)19(4)29(21(30)6)39-25-15-17(2)28(37)27-26(25)31(44)23-12-7-8-13-24(23)32(27)45/h7-15,39H,37H2,1-6H3,(H2,38,40,41,42,43).

What are the key properties of 1-amino-4-[3-[[4-chloro-6-(3-methylanilino)-1,3,5-triazin-2-yl]amino]-2,4,5,6-tetramethylanilino]-2-methylanthracene-9,10-dione?

1-amino-4-[3-[[4-chloro-6-(3-methylanilino)-1,3,5-triazin-2-yl]amino]-2,4,5,6-tetramethylanilino]-2-methylanthracene-9,10-dione has a molecular weight of 618.14 g/mol, XLogP of 7.96, 6 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-amino-4-[3-[[4-chloro-6-(3-methylanilino)-1,3,5-triazin-2-yl]amino]-2,4,5,6-tetramethylanilino]-2-methylanthracene-9,10-dione is sourced from PubChem (CID 91380088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).