2-[6-chloro-4-[4-[7-[4-[6-chloro-2-(diaminomethylideneamino)quinazolin-4-yl]-3-methylphenyl]-3,5-dioxoheptyl]-2-(trifluoromethyl)phenyl]quinazolin-2-yl]guanidine

C39H33Cl2F3N10O2 — CID 157073259

About 2-[6-chloro-4-[4-[7-[4-[6-chloro-2-(diaminomethylideneamino)quinazolin-4-yl]-3-methylphenyl]-3,5-dioxoheptyl]-2-(trifluoromethyl)phenyl]quinazolin-2-yl]guanidine

2-[6-chloro-4-[4-[7-[4-[6-chloro-2-(diaminomethylideneamino)quinazolin-4-yl]-3-methylphenyl]-3,5-dioxoheptyl]-2-(trifluoromethyl)phenyl]quinazolin-2-yl]guanidine (PubChem CID 157073259) has the molecular formula C39H33Cl2F3N10O2 and a molecular weight of 801.66 g/mol. Its IUPAC name is 2-[6-chloro-4-[4-[7-[4-[6-chloro-2-(diaminomethylideneamino)quinazolin-4-yl]-3-methylphenyl]-3,5-dioxoheptyl]-2-(trifluoromethyl)phenyl]quinazolin-2-yl]guanidine.

Molecular Properties

• Compound Name: 2-[6-chloro-4-[4-[7-[4-[6-chloro-2-(diaminomethylideneamino)quinazolin-4-yl]-3-methylphenyl]-3,5-dioxoheptyl]-2-(trifluoromethyl)phenyl]quinazolin-2-yl]guanidine
• PubChem CID: 157073259
• Molecular Formula: C39H33Cl2F3N10O2
• Molecular Weight: 801.66 g/mol
• Exact Mass: 800.21
• IUPAC Name: 2-[6-chloro-4-[4-[7-[4-[6-chloro-2-(diaminomethylideneamino)quinazolin-4-yl]-3-methylphenyl]-3,5-dioxoheptyl]-2-(trifluoromethyl)phenyl]quinazolin-2-yl]guanidine
• SMILES: Cc1cc(CCC(=O)CC(=O)CCc2ccc(-c3nc(N=C(N)N)nc4ccc(Cl)cc34)c(C(F)(F)F)c2)ccc1-c1nc(N=C(N)N)nc2ccc(Cl)cc12
• InChI: InChI=1S/C39H33Cl2F3N10O2/c1-19-14-20(4-10-26(19)33-28-16-22(40)6-12-31(28)49-37(51-33)53-35(45)46)2-8-24(55)18-25(56)9-3-21-5-11-27(30(15-21)39(42,43)44)34-29-17-23(41)7-13-32(29)50-38(52-34)54-36(47)48/h4-7,10-17H,2-3,8-9,18H2,1H3,(H4,45,46,49,51,53)(H4,47,48,50,52,54)
• InChIKey: PQNCCXAEBABYPN-UHFFFAOYSA-N
• XLogP: 7.44
• TPSA: 214.50 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	801.66
LogP ≤ 5	7.44
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[6-chloro-4-[4-[7-[4-[6-chloro-2-(diaminomethylideneamino)quinazolin-4-yl]-3-methylphenyl]-3,5-dioxoheptyl]-2-(trifluoromethyl)phenyl]quinazolin-2-yl]guanidine?

The IUPAC name of 2-[6-chloro-4-[4-[7-[4-[6-chloro-2-(diaminomethylideneamino)quinazolin-4-yl]-3-methylphenyl]-3,5-dioxoheptyl]-2-(trifluoromethyl)phenyl]quinazolin-2-yl]guanidine (CID 157073259) is 2-[6-chloro-4-[4-[7-[4-[6-chloro-2-(diaminomethylideneamino)quinazolin-4-yl]-3-methylphenyl]-3,5-dioxoheptyl]-2-(trifluoromethyl)phenyl]quinazolin-2-yl]guanidine.

What is the SMILES notation for 2-[6-chloro-4-[4-[7-[4-[6-chloro-2-(diaminomethylideneamino)quinazolin-4-yl]-3-methylphenyl]-3,5-dioxoheptyl]-2-(trifluoromethyl)phenyl]quinazolin-2-yl]guanidine?

The canonical SMILES for 2-[6-chloro-4-[4-[7-[4-[6-chloro-2-(diaminomethylideneamino)quinazolin-4-yl]-3-methylphenyl]-3,5-dioxoheptyl]-2-(trifluoromethyl)phenyl]quinazolin-2-yl]guanidine is Cc1cc(CCC(=O)CC(=O)CCc2ccc(-c3nc(N=C(N)N)nc4ccc(Cl)cc34)c(C(F)(F)F)c2)ccc1-c1nc(N=C(N)N)nc2ccc(Cl)cc12.

What is the InChIKey of 2-[6-chloro-4-[4-[7-[4-[6-chloro-2-(diaminomethylideneamino)quinazolin-4-yl]-3-methylphenyl]-3,5-dioxoheptyl]-2-(trifluoromethyl)phenyl]quinazolin-2-yl]guanidine?

The InChIKey is PQNCCXAEBABYPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H33Cl2F3N10O2/c1-19-14-20(4-10-26(19)33-28-16-22(40)6-12-31(28)49-37(51-33)53-35(45)46)2-8-24(55)18-25(56)9-3-21-5-11-27(30(15-21)39(42,43)44)34-29-17-23(41)7-13-32(29)50-38(52-34)54-36(47)48/h4-7,10-17H,2-3,8-9,18H2,1H3,(H4,45,46,49,51,53)(H4,47,48,50,52,54).

What are the key properties of 2-[6-chloro-4-[4-[7-[4-[6-chloro-2-(diaminomethylideneamino)quinazolin-4-yl]-3-methylphenyl]-3,5-dioxoheptyl]-2-(trifluoromethyl)phenyl]quinazolin-2-yl]guanidine?

2-[6-chloro-4-[4-[7-[4-[6-chloro-2-(diaminomethylideneamino)quinazolin-4-yl]-3-methylphenyl]-3,5-dioxoheptyl]-2-(trifluoromethyl)phenyl]quinazolin-2-yl]guanidine has a molecular weight of 801.66 g/mol, XLogP of 7.44, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-chloro-4-[4-[7-[4-[6-chloro-2-(diaminomethylideneamino)quinazolin-4-yl]-3-methylphenyl]-3,5-dioxoheptyl]-2-(trifluoromethyl)phenyl]quinazolin-2-yl]guanidine is sourced from PubChem (CID 157073259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).