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-[3-[4-[2-[4-[2-[4-[3-[6-chloro-2-(diaminomethylideneamino)quinazolin-4-yl]phenyl]piperazin-1-yl]ethyl]phenyl]ethyl]piperazin-1-yl]phenyl]quinazolin-2-yl]guanidine

C87H83Cl4F3N24O2 — CID 157073258

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-[3-[4-[2-[4-[2-[4-[3-[6-chloro-2-(diaminomethylideneamino)quinazolin-4-yl]phenyl]piperazin-1-yl]ethyl]phenyl]ethyl]piperazin-1-yl]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;2-[6-chloro-4-[3-[4-[2-[4-[2-[4-[3-[6-chloro-2-(diaminomethylideneamino)quinazolin-4-yl]phenyl]piperazin-1-yl]ethyl]phenyl]ethyl]piperazin-1-yl]phenyl]quinazolin-2-yl]guanidine (PubChem CID 157073258) has the molecular formula C87H83Cl4F3N24O2 and a molecular weight of 1695.59 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;2-[6-chloro-4-[3-[4-[2-[4-[2-[4-[3-[6-chloro-2-(diaminomethylideneamino)quinazolin-4-yl]phenyl]piperazin-1-yl]ethyl]phenyl]ethyl]piperazin-1-yl]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;2-[6-chloro-4-[3-[4-[2-[4-[2-[4-[3-[6-chloro-2-(diaminomethylideneamino)quinazolin-4-yl]phenyl]piperazin-1-yl]ethyl]phenyl]ethyl]piperazin-1-yl]phenyl]quinazolin-2-yl]guanidine
• PubChem CID: 157073258
• Molecular Formula: C87H83Cl4F3N24O2
• Molecular Weight: 1695.59 g/mol
• Exact Mass: 1692.58
• 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;2-[6-chloro-4-[3-[4-[2-[4-[2-[4-[3-[6-chloro-2-(diaminomethylideneamino)quinazolin-4-yl]phenyl]piperazin-1-yl]ethyl]phenyl]ethyl]piperazin-1-yl]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.NC(N)=Nc1nc(-c2cccc(N3CCN(CCc4ccc(CCN5CCN(c6cccc(-c7nc(N=C(N)N)nc8ccc(Cl)cc78)c6)CC5)cc4)CC3)c2)c2cc(Cl)ccc2n1
• InChI: InChI=1S/C48H50Cl2N14.C39H33Cl2F3N10O2/c49-35-11-13-41-39(29-35)43(57-47(55-41)59-45(51)52)33-3-1-5-37(27-33)63-23-19-61(20-24-63)17-15-31-7-9-32(10-8-31)16-18-62-21-25-64(26-22-62)38-6-2-4-34(28-38)44-40-30-36(50)12-14-42(40)56-48(58-44)60-46(53)54;1-19-14-20(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/h1-14,27-30H,15-26H2,(H4,51,52,55,57,59)(H4,53,54,56,58,60);4-7,10-17H,2-3,8-9,18H2,1H3,(H4,45,46,49,51,53)(H4,47,48,50,52,54)
• InChIKey: ACRFGFHEDNVAHA-UHFFFAOYSA-N
• XLogP: 14.20
• TPSA: 407.82 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 18
• Rotatable Bonds: 24
• Heavy Atoms: 120
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1695.59
LogP ≤ 5	14.20
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	18

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;2-[6-chloro-4-[3-[4-[2-[4-[2-[4-[3-[6-chloro-2-(diaminomethylideneamino)quinazolin-4-yl]phenyl]piperazin-1-yl]ethyl]phenyl]ethyl]piperazin-1-yl]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;2-[6-chloro-4-[3-[4-[2-[4-[2-[4-[3-[6-chloro-2-(diaminomethylideneamino)quinazolin-4-yl]phenyl]piperazin-1-yl]ethyl]phenyl]ethyl]piperazin-1-yl]phenyl]quinazolin-2-yl]guanidine (CID 157073258) 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;2-[6-chloro-4-[3-[4-[2-[4-[2-[4-[3-[6-chloro-2-(diaminomethylideneamino)quinazolin-4-yl]phenyl]piperazin-1-yl]ethyl]phenyl]ethyl]piperazin-1-yl]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;2-[6-chloro-4-[3-[4-[2-[4-[2-[4-[3-[6-chloro-2-(diaminomethylideneamino)quinazolin-4-yl]phenyl]piperazin-1-yl]ethyl]phenyl]ethyl]piperazin-1-yl]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;2-[6-chloro-4-[3-[4-[2-[4-[2-[4-[3-[6-chloro-2-(diaminomethylideneamino)quinazolin-4-yl]phenyl]piperazin-1-yl]ethyl]phenyl]ethyl]piperazin-1-yl]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.NC(N)=Nc1nc(-c2cccc(N3CCN(CCc4ccc(CCN5CCN(c6cccc(-c7nc(N=C(N)N)nc8ccc(Cl)cc78)c6)CC5)cc4)CC3)c2)c2cc(Cl)ccc2n1.

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;2-[6-chloro-4-[3-[4-[2-[4-[2-[4-[3-[6-chloro-2-(diaminomethylideneamino)quinazolin-4-yl]phenyl]piperazin-1-yl]ethyl]phenyl]ethyl]piperazin-1-yl]phenyl]quinazolin-2-yl]guanidine?

The InChIKey is ACRFGFHEDNVAHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H50Cl2N14.C39H33Cl2F3N10O2/c49-35-11-13-41-39(29-35)43(57-47(55-41)59-45(51)52)33-3-1-5-37(27-33)63-23-19-61(20-24-63)17-15-31-7-9-32(10-8-31)16-18-62-21-25-64(26-22-62)38-6-2-4-34(28-38)44-40-30-36(50)12-14-42(40)56-48(58-44)60-46(53)54;1-19-14-20(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/h1-14,27-30H,15-26H2,(H4,51,52,55,57,59)(H4,53,54,56,58,60);4-7,10-17H,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-[3-[4-[2-[4-[2-[4-[3-[6-chloro-2-(diaminomethylideneamino)quinazolin-4-yl]phenyl]piperazin-1-yl]ethyl]phenyl]ethyl]piperazin-1-yl]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;2-[6-chloro-4-[3-[4-[2-[4-[2-[4-[3-[6-chloro-2-(diaminomethylideneamino)quinazolin-4-yl]phenyl]piperazin-1-yl]ethyl]phenyl]ethyl]piperazin-1-yl]phenyl]quinazolin-2-yl]guanidine has a molecular weight of 1695.59 g/mol, XLogP of 14.20, 24 rotatable bonds, 8 hydrogen bond donors, and 18 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;2-[6-chloro-4-[3-[4-[2-[4-[2-[4-[3-[6-chloro-2-(diaminomethylideneamino)quinazolin-4-yl]phenyl]piperazin-1-yl]ethyl]phenyl]ethyl]piperazin-1-yl]phenyl]quinazolin-2-yl]guanidine is sourced from PubChem (CID 157073258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).