9-[3-[[4-[bis(2-chloroethyl)amino]phenyl]carbamoylamino]-5-methylanilino]-N-[2-(dimethylamino)ethyl]-5-methylacridine-4-carboxamide

C37H41Cl2N7O2 — CID 90842585

About 9-[3-[[4-[bis(2-chloroethyl)amino]phenyl]carbamoylamino]-5-methylanilino]-N-[2-(dimethylamino)ethyl]-5-methylacridine-4-carboxamide

9-[3-[[4-[bis(2-chloroethyl)amino]phenyl]carbamoylamino]-5-methylanilino]-N-[2-(dimethylamino)ethyl]-5-methylacridine-4-carboxamide (PubChem CID 90842585) has the molecular formula C37H41Cl2N7O2 and a molecular weight of 686.69 g/mol. Its IUPAC name is 9-[3-[[4-[bis(2-chloroethyl)amino]phenyl]carbamoylamino]-5-methylanilino]-N-[2-(dimethylamino)ethyl]-5-methylacridine-4-carboxamide.

Molecular Properties

• Compound Name: 9-[3-[[4-[bis(2-chloroethyl)amino]phenyl]carbamoylamino]-5-methylanilino]-N-[2-(dimethylamino)ethyl]-5-methylacridine-4-carboxamide
• PubChem CID: 90842585
• Molecular Formula: C37H41Cl2N7O2
• Molecular Weight: 686.69 g/mol
• Exact Mass: 685.27
• IUPAC Name: 9-[3-[[4-[bis(2-chloroethyl)amino]phenyl]carbamoylamino]-5-methylanilino]-N-[2-(dimethylamino)ethyl]-5-methylacridine-4-carboxamide
• SMILES: Cc1cc(NC(=O)Nc2ccc(N(CCCl)CCCl)cc2)cc(Nc2c3cccc(C)c3nc3c(C(=O)NCCN(C)C)cccc23)c1
• InChI: InChI=1S/C37H41Cl2N7O2/c1-24-21-27(23-28(22-24)43-37(48)42-26-11-13-29(14-12-26)46(18-15-38)19-16-39)41-34-30-8-5-7-25(2)33(30)44-35-31(34)9-6-10-32(35)36(47)40-17-20-45(3)4/h5-14,21-23H,15-20H2,1-4H3,(H,40,47)(H,41,44)(H2,42,43,48)
• InChIKey: VYLLBSMZAKBVRT-UHFFFAOYSA-N
• XLogP: 7.97
• TPSA: 101.63 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	686.69
LogP ≤ 5	7.97
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'amino_acridine_A(46)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 9-[3-[[4-[bis(2-chloroethyl)amino]phenyl]carbamoylamino]-5-methylanilino]-N-[2-(dimethylamino)ethyl]-5-methylacridine-4-carboxamide?

The IUPAC name of 9-[3-[[4-[bis(2-chloroethyl)amino]phenyl]carbamoylamino]-5-methylanilino]-N-[2-(dimethylamino)ethyl]-5-methylacridine-4-carboxamide (CID 90842585) is 9-[3-[[4-[bis(2-chloroethyl)amino]phenyl]carbamoylamino]-5-methylanilino]-N-[2-(dimethylamino)ethyl]-5-methylacridine-4-carboxamide.

What is the SMILES notation for 9-[3-[[4-[bis(2-chloroethyl)amino]phenyl]carbamoylamino]-5-methylanilino]-N-[2-(dimethylamino)ethyl]-5-methylacridine-4-carboxamide?

The canonical SMILES for 9-[3-[[4-[bis(2-chloroethyl)amino]phenyl]carbamoylamino]-5-methylanilino]-N-[2-(dimethylamino)ethyl]-5-methylacridine-4-carboxamide is Cc1cc(NC(=O)Nc2ccc(N(CCCl)CCCl)cc2)cc(Nc2c3cccc(C)c3nc3c(C(=O)NCCN(C)C)cccc23)c1.

What is the InChIKey of 9-[3-[[4-[bis(2-chloroethyl)amino]phenyl]carbamoylamino]-5-methylanilino]-N-[2-(dimethylamino)ethyl]-5-methylacridine-4-carboxamide?

The InChIKey is VYLLBSMZAKBVRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H41Cl2N7O2/c1-24-21-27(23-28(22-24)43-37(48)42-26-11-13-29(14-12-26)46(18-15-38)19-16-39)41-34-30-8-5-7-25(2)33(30)44-35-31(34)9-6-10-32(35)36(47)40-17-20-45(3)4/h5-14,21-23H,15-20H2,1-4H3,(H,40,47)(H,41,44)(H2,42,43,48).

What are the key properties of 9-[3-[[4-[bis(2-chloroethyl)amino]phenyl]carbamoylamino]-5-methylanilino]-N-[2-(dimethylamino)ethyl]-5-methylacridine-4-carboxamide?

9-[3-[[4-[bis(2-chloroethyl)amino]phenyl]carbamoylamino]-5-methylanilino]-N-[2-(dimethylamino)ethyl]-5-methylacridine-4-carboxamide has a molecular weight of 686.69 g/mol, XLogP of 7.97, 13 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[3-[[4-[bis(2-chloroethyl)amino]phenyl]carbamoylamino]-5-methylanilino]-N-[2-(dimethylamino)ethyl]-5-methylacridine-4-carboxamide is sourced from PubChem (CID 90842585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).