[[4-[2-[3-amino-1-dimethylarsanyl-6-[2-(trifluoromethyl)phenyl]pyrrolo[3,2-f]quinazolin-7-yl]ethoxymethyl]phenyl]-difluoromethyl]phosphonic acid

C29H27AsF5N4O4P — CID 87724263

IUPAC[[4-[2-[3-amino-1-dimethylarsanyl-6-[2-(trifluoromethyl)phenyl]pyrrolo[3,2-f]quinazolin-7-yl]ethoxymethyl]phenyl]-difluoromethyl]phosphonic acid
SMILESC[As](C)c1nc(N)nc2cc(-c3ccccc3C(F)(F)F)c3c(ccn3CCOCc3ccc(C(F)(F)P(=O)(O)O)cc3)c12
InChIInChI=1S/C29H27AsF5N4O4P/c1-30(2)26-24-20-11-12-39(13-14-43-16-17-7-9-18(10-8-17)29(34,35)44(40,41)42)25(20)21(15-23(24)37-27(36)38-26)19-5-3-4-6-22(19)28(31,32)33/h3-12,15H,13-14,16H2,1-2H3,(H2,36,37,38)(H2,40,41,42)
InChIKeyJGJKOAVMOGFYHU-UHFFFAOYSA-N
MW696.45 g/mol
LogP6.26
Rot. Bonds9

About [[4-[2-[3-amino-1-dimethylarsanyl-6-[2-(trifluoromethyl)phenyl]pyrrolo[3,2-f]quinazolin-7-yl]ethoxymethyl]phenyl]-difluoromethyl]phosphonic acid

[[4-[2-[3-amino-1-dimethylarsanyl-6-[2-(trifluoromethyl)phenyl]pyrrolo[3,2-f]quinazolin-7-yl]ethoxymethyl]phenyl]-difluoromethyl]phosphonic acid (PubChem CID 87724263) has the molecular formula C29H27AsF5N4O4P and a molecular weight of 696.45 g/mol. Its IUPAC name is [[4-[2-[3-amino-1-dimethylarsanyl-6-[2-(trifluoromethyl)phenyl]pyrrolo[3,2-f]quinazolin-7-yl]ethoxymethyl]phenyl]-difluoromethyl]phosphonic acid.

Molecular Properties

Compound Name[[4-[2-[3-amino-1-dimethylarsanyl-6-[2-(trifluoromethyl)phenyl]pyrrolo[3,2-f]quinazolin-7-yl]ethoxymethyl]phenyl]-difluoromethyl]phosphonic acid
PubChem CID87724263
Molecular FormulaC29H27AsF5N4O4P
Molecular Weight696.45 g/mol
Exact Mass696.09
IUPAC Name[[4-[2-[3-amino-1-dimethylarsanyl-6-[2-(trifluoromethyl)phenyl]pyrrolo[3,2-f]quinazolin-7-yl]ethoxymethyl]phenyl]-difluoromethyl]phosphonic acid
SMILESC[As](C)c1nc(N)nc2cc(-c3ccccc3C(F)(F)F)c3c(ccn3CCOCc3ccc(C(F)(F)P(=O)(O)O)cc3)c12
InChIInChI=1S/C29H27AsF5N4O4P/c1-30(2)26-24-20-11-12-39(13-14-43-16-17-7-9-18(10-8-17)29(34,35)44(40,41)42)25(20)21(15-23(24)37-27(36)38-26)19-5-3-4-6-22(19)28(31,32)33/h3-12,15H,13-14,16H2,1-2H3,(H2,36,37,38)(H2,40,41,42)
InChIKeyJGJKOAVMOGFYHU-UHFFFAOYSA-N
XLogP6.26
TPSA123.49 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500696.45
LogP ≤ 56.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

2-[1,3-diamino-6-[2-(trifluoromethyl)phenyl]pyrrolo[3,2-f]quinazolin-7-yl]ethanol
CID 11200041
1-N,1-N-diethyl-7-methyl-6-[2-(trifluoromethyl)phenyl]pyrrolo[3,2-f]quinazoline-1,3-diamine
CID 11156779
1-N,1-N-dibenzyl-7-methyl-6-[2-(trifluoromethyl)phenyl]pyrrolo[3,2-f]quinazoline-1,3-diamine;2,2,2-trifluoroacetic acid
CID 21106367
2-[1,3-diamino-6-[2-(trifluoromethyl)phenyl]pyrrolo[3,2-f]quinazolin-7-yl]-1,2,2-trifluoroethanol
CID 91463076
[1,3-diamino-2-ethyl-7-methyl-6-[2-(trifluoromethyl)phenyl]pyrrolo[3,2-f]quinazolin-1-yl] 2,2,2-trifluoroacetate
CID 87716305
[1,3-diamino-6-iodo-2,7-bis(2-phenylmethoxyethyl)pyrrolo[3,2-f]quinazolin-1-yl] 2,2,2-trifluoroacetate
CID 69154331
4-methyl-N-(4-methylsulfonylphenyl)-1-(2-phenylmethoxyethyl)-5-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxamide
CID 174214288
7-methyl-6-[2-(trifluoromethyl)phenyl]pyrrolo[3,2-f]quinazoline
CID 154455736
[difluoro-[4-[3-oxo-3-phenylmethoxy-2-phenylmethoxycarbonyl-2-[[4-(trifluoromethyl)phenyl]methyl]propyl]phenyl]methyl]phosphonic acid
CID 59932197
methyl 6-amino-5-[2-(trifluoromethyl)phenyl]pyridine-3-carboxylate
CID 134635594
[[4-[[[4-(difluorooxyphosphorylmethyl)phenyl]methyl-phenylmethoxycarbonylamino]methyl]phenyl]-difluoromethyl]phosphonic acid
CID 87789585
6-(2,6-dimethoxyphenyl)-7-methylpyrrolo[3,2-f]quinazoline-1,3-diamine;2,2,2-trifluoroacetic acid
CID 69145564

Frequently Asked Questions

What is the IUPAC name of [[4-[2-[3-amino-1-dimethylarsanyl-6-[2-(trifluoromethyl)phenyl]pyrrolo[3,2-f]quinazolin-7-yl]ethoxymethyl]phenyl]-difluoromethyl]phosphonic acid?
The IUPAC name of [[4-[2-[3-amino-1-dimethylarsanyl-6-[2-(trifluoromethyl)phenyl]pyrrolo[3,2-f]quinazolin-7-yl]ethoxymethyl]phenyl]-difluoromethyl]phosphonic acid (CID 87724263) is [[4-[2-[3-amino-1-dimethylarsanyl-6-[2-(trifluoromethyl)phenyl]pyrrolo[3,2-f]quinazolin-7-yl]ethoxymethyl]phenyl]-difluoromethyl]phosphonic acid.
What is the SMILES notation for [[4-[2-[3-amino-1-dimethylarsanyl-6-[2-(trifluoromethyl)phenyl]pyrrolo[3,2-f]quinazolin-7-yl]ethoxymethyl]phenyl]-difluoromethyl]phosphonic acid?
The canonical SMILES for [[4-[2-[3-amino-1-dimethylarsanyl-6-[2-(trifluoromethyl)phenyl]pyrrolo[3,2-f]quinazolin-7-yl]ethoxymethyl]phenyl]-difluoromethyl]phosphonic acid is C[As](C)c1nc(N)nc2cc(-c3ccccc3C(F)(F)F)c3c(ccn3CCOCc3ccc(C(F)(F)P(=O)(O)O)cc3)c12.
What is the InChIKey of [[4-[2-[3-amino-1-dimethylarsanyl-6-[2-(trifluoromethyl)phenyl]pyrrolo[3,2-f]quinazolin-7-yl]ethoxymethyl]phenyl]-difluoromethyl]phosphonic acid?
The InChIKey is JGJKOAVMOGFYHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27AsF5N4O4P/c1-30(2)26-24-20-11-12-39(13-14-43-16-17-7-9-18(10-8-17)29(34,35)44(40,41)42)25(20)21(15-23(24)37-27(36)38-26)19-5-3-4-6-22(19)28(31,32)33/h3-12,15H,13-14,16H2,1-2H3,(H2,36,37,38)(H2,40,41,42).
What are the key properties of [[4-[2-[3-amino-1-dimethylarsanyl-6-[2-(trifluoromethyl)phenyl]pyrrolo[3,2-f]quinazolin-7-yl]ethoxymethyl]phenyl]-difluoromethyl]phosphonic acid?
[[4-[2-[3-amino-1-dimethylarsanyl-6-[2-(trifluoromethyl)phenyl]pyrrolo[3,2-f]quinazolin-7-yl]ethoxymethyl]phenyl]-difluoromethyl]phosphonic acid has a molecular weight of 696.45 g/mol, XLogP of 6.26, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [[4-[2-[3-amino-1-dimethylarsanyl-6-[2-(trifluoromethyl)phenyl]pyrrolo[3,2-f]quinazolin-7-yl]ethoxymethyl]phenyl]-difluoromethyl]phosphonic acid is sourced from PubChem (CID 87724263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).