2-[6-chloro-4-[4-[7-[4-[7-chloro-3-(diaminomethylideneamino)naphthalen-1-yl]-3-methylphenyl]-3,5-dioxoheptyl]-2-(trifluoromethyl)phenyl]quinazolin-2-yl]guanidine

C41H35Cl2F3N8O2 — CID 160830761

IUPAC2-[6-chloro-4-[4-[7-[4-[7-chloro-3-(diaminomethylideneamino)naphthalen-1-yl]-3-methylphenyl]-3,5-dioxoheptyl]-2-(trifluoromethyl)phenyl]quinazolin-2-yl]guanidine
SMILESCc1cc(CCC(=O)CC(=O)CCc2ccc(-c3nc(N=C(N)N)nc4ccc(Cl)cc34)c(C(F)(F)F)c2)ccc1-c1cc(N=C(N)N)cc2ccc(Cl)cc12
InChIInChI=1S/C41H35Cl2F3N8O2/c1-21-14-22(4-11-30(21)33-19-27(51-38(47)48)16-24-6-7-25(42)17-32(24)33)2-9-28(55)20-29(56)10-3-23-5-12-31(35(15-23)41(44,45)46)37-34-18-26(43)8-13-36(34)52-40(53-37)54-39(49)50/h4-8,11-19H,2-3,9-10,20H2,1H3,(H4,47,48,51)(H4,49,50,52,53,54)
InChIKeyXXIREXAVFDGYFN-UHFFFAOYSA-N
MW799.69 g/mol
LogP8.65
Rot. Bonds12

About 2-[6-chloro-4-[4-[7-[4-[7-chloro-3-(diaminomethylideneamino)naphthalen-1-yl]-3-methylphenyl]-3,5-dioxoheptyl]-2-(trifluoromethyl)phenyl]quinazolin-2-yl]guanidine

2-[6-chloro-4-[4-[7-[4-[7-chloro-3-(diaminomethylideneamino)naphthalen-1-yl]-3-methylphenyl]-3,5-dioxoheptyl]-2-(trifluoromethyl)phenyl]quinazolin-2-yl]guanidine (PubChem CID 160830761) has the molecular formula C41H35Cl2F3N8O2 and a molecular weight of 799.69 g/mol. Its IUPAC name is 2-[6-chloro-4-[4-[7-[4-[7-chloro-3-(diaminomethylideneamino)naphthalen-1-yl]-3-methylphenyl]-3,5-dioxoheptyl]-2-(trifluoromethyl)phenyl]quinazolin-2-yl]guanidine.

Molecular Properties

Compound Name2-[6-chloro-4-[4-[7-[4-[7-chloro-3-(diaminomethylideneamino)naphthalen-1-yl]-3-methylphenyl]-3,5-dioxoheptyl]-2-(trifluoromethyl)phenyl]quinazolin-2-yl]guanidine
PubChem CID160830761
Molecular FormulaC41H35Cl2F3N8O2
Molecular Weight799.69 g/mol
Exact Mass798.22
IUPAC Name2-[6-chloro-4-[4-[7-[4-[7-chloro-3-(diaminomethylideneamino)naphthalen-1-yl]-3-methylphenyl]-3,5-dioxoheptyl]-2-(trifluoromethyl)phenyl]quinazolin-2-yl]guanidine
SMILESCc1cc(CCC(=O)CC(=O)CCc2ccc(-c3nc(N=C(N)N)nc4ccc(Cl)cc34)c(C(F)(F)F)c2)ccc1-c1cc(N=C(N)N)cc2ccc(Cl)cc12
InChIInChI=1S/C41H35Cl2F3N8O2/c1-21-14-22(4-11-30(21)33-19-27(51-38(47)48)16-24-6-7-25(42)17-32(24)33)2-9-28(55)20-29(56)10-3-23-5-12-31(35(15-23)41(44,45)46)37-34-18-26(43)8-13-36(34)52-40(53-37)54-39(49)50/h4-8,11-19H,2-3,9-10,20H2,1H3,(H4,47,48,51)(H4,49,50,52,53,54)
InChIKeyXXIREXAVFDGYFN-UHFFFAOYSA-N
XLogP8.65
TPSA188.72 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500799.69
LogP ≤ 58.65
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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'}

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Related Compounds

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
N-[[4-[6-chloro-2-(diaminomethylideneamino)quinazolin-4-yl]-3-methylphenyl]methyl]-N'-[[4-[6-chloro-2-(diaminomethylideneamino)quinazolin-4-yl]-3-(trifluoromethyl)phenyl]methyl]propanediamide
CID 174250079
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
2-[6-chloro-4-[4-[7-[4-[6-chloro-2-(diaminomethylideneamino)quinazolin-4-yl]-3-(trifluoromethyl)phenyl]-3,5-dioxoheptyl]-2-methylphenyl]-1H-quinazolin-2-ylidene]ethanimidamide
CID 157839825
4-[[4-(3-chlorophenyl)quinazolin-2-yl]amino]-N-[5-[(2,3-dimethylphenyl)methyl]-2-methylphenyl]benzamide
CID 68314971
5-[(4-chlorophenyl)methyl]-4-methyl-2-[(4,6,7-trimethylquinazolin-2-yl)amino]-1H-pyrimidin-6-one
CID 135659142
5-[(3-chlorophenyl)methyl]-4-methyl-2-[(4,6,7-trimethylquinazolin-2-yl)amino]-1H-pyrimidin-6-one
CID 135882002

Frequently Asked Questions

What is the IUPAC name of 2-[6-chloro-4-[4-[7-[4-[7-chloro-3-(diaminomethylideneamino)naphthalen-1-yl]-3-methylphenyl]-3,5-dioxoheptyl]-2-(trifluoromethyl)phenyl]quinazolin-2-yl]guanidine?
The IUPAC name of 2-[6-chloro-4-[4-[7-[4-[7-chloro-3-(diaminomethylideneamino)naphthalen-1-yl]-3-methylphenyl]-3,5-dioxoheptyl]-2-(trifluoromethyl)phenyl]quinazolin-2-yl]guanidine (CID 160830761) is 2-[6-chloro-4-[4-[7-[4-[7-chloro-3-(diaminomethylideneamino)naphthalen-1-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-[7-chloro-3-(diaminomethylideneamino)naphthalen-1-yl]-3-methylphenyl]-3,5-dioxoheptyl]-2-(trifluoromethyl)phenyl]quinazolin-2-yl]guanidine?
The canonical SMILES for 2-[6-chloro-4-[4-[7-[4-[7-chloro-3-(diaminomethylideneamino)naphthalen-1-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-c1cc(N=C(N)N)cc2ccc(Cl)cc12.
What is the InChIKey of 2-[6-chloro-4-[4-[7-[4-[7-chloro-3-(diaminomethylideneamino)naphthalen-1-yl]-3-methylphenyl]-3,5-dioxoheptyl]-2-(trifluoromethyl)phenyl]quinazolin-2-yl]guanidine?
The InChIKey is XXIREXAVFDGYFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H35Cl2F3N8O2/c1-21-14-22(4-11-30(21)33-19-27(51-38(47)48)16-24-6-7-25(42)17-32(24)33)2-9-28(55)20-29(56)10-3-23-5-12-31(35(15-23)41(44,45)46)37-34-18-26(43)8-13-36(34)52-40(53-37)54-39(49)50/h4-8,11-19H,2-3,9-10,20H2,1H3,(H4,47,48,51)(H4,49,50,52,53,54).
What are the key properties of 2-[6-chloro-4-[4-[7-[4-[7-chloro-3-(diaminomethylideneamino)naphthalen-1-yl]-3-methylphenyl]-3,5-dioxoheptyl]-2-(trifluoromethyl)phenyl]quinazolin-2-yl]guanidine?
2-[6-chloro-4-[4-[7-[4-[7-chloro-3-(diaminomethylideneamino)naphthalen-1-yl]-3-methylphenyl]-3,5-dioxoheptyl]-2-(trifluoromethyl)phenyl]quinazolin-2-yl]guanidine has a molecular weight of 799.69 g/mol, XLogP of 8.65, 12 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-chloro-4-[4-[7-[4-[7-chloro-3-(diaminomethylideneamino)naphthalen-1-yl]-3-methylphenyl]-3,5-dioxoheptyl]-2-(trifluoromethyl)phenyl]quinazolin-2-yl]guanidine is sourced from PubChem (CID 160830761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).