4-amino-2-[[1-(2-bromo-5-chlorophenyl)-2-(2,3,6-trifluorophenyl)ethyl]diazenyl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one

C22H17BrClF3N6O — CID 123670299

IUPAC4-amino-2-[[1-(2-bromo-5-chlorophenyl)-2-(2,3,6-trifluorophenyl)ethyl]diazenyl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one
SMILESCC1(C)C(=O)Nc2nc(/N=N/C(Cc3c(F)ccc(F)c3F)c3cc(Cl)ccc3Br)nc(N)c21
InChIInChI=1S/C22H17BrClF3N6O/c1-22(2)16-18(28)29-21(31-19(16)30-20(22)34)33-32-15(10-7-9(24)3-4-12(10)23)8-11-13(25)5-6-14(26)17(11)27/h3-7,15H,8H2,1-2H3,(H3,28,29,30,31,34)/b33-32+
InChIKeyVTFHBJPDRCHPEG-ULIFNZDWSA-N
MW553.77 g/mol
LogP6.19
Rot. Bonds5

About 4-amino-2-[[1-(2-bromo-5-chlorophenyl)-2-(2,3,6-trifluorophenyl)ethyl]diazenyl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one

4-amino-2-[[1-(2-bromo-5-chlorophenyl)-2-(2,3,6-trifluorophenyl)ethyl]diazenyl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one (PubChem CID 123670299) has the molecular formula C22H17BrClF3N6O and a molecular weight of 553.77 g/mol. Its IUPAC name is 4-amino-2-[[1-(2-bromo-5-chlorophenyl)-2-(2,3,6-trifluorophenyl)ethyl]diazenyl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one.

Molecular Properties

Compound Name4-amino-2-[[1-(2-bromo-5-chlorophenyl)-2-(2,3,6-trifluorophenyl)ethyl]diazenyl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one
PubChem CID123670299
Molecular FormulaC22H17BrClF3N6O
Molecular Weight553.77 g/mol
Exact Mass552.03
IUPAC Name4-amino-2-[[1-(2-bromo-5-chlorophenyl)-2-(2,3,6-trifluorophenyl)ethyl]diazenyl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one
SMILESCC1(C)C(=O)Nc2nc(/N=N/C(Cc3c(F)ccc(F)c3F)c3cc(Cl)ccc3Br)nc(N)c21
InChIInChI=1S/C22H17BrClF3N6O/c1-22(2)16-18(28)29-21(31-19(16)30-20(22)34)33-32-15(10-7-9(24)3-4-12(10)23)8-11-13(25)5-6-14(26)17(11)27/h3-7,15H,8H2,1-2H3,(H3,28,29,30,31,34)/b33-32+
InChIKeyVTFHBJPDRCHPEG-ULIFNZDWSA-N
XLogP6.19
TPSA105.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.77
LogP ≤ 56.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

4-amino-2-[6-cyclopropyl-3-[(2,3,6-trifluorophenyl)methyl]imidazo[1,5-a]pyridin-1-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one
CID 46220837
4-amino-5,5-dimethyl-2-[3-[(2,3,6-trifluorophenyl)methyl]thieno[2,3-c]pyrazol-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one
CID 46223465
2-[5-chloro-3-[(2,3,6-trifluorophenyl)methyl]indazol-1-yl]-4,5,5-trimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one
CID 123191112
2-[5-chloro-3-[(2,3,6-trifluorophenyl)methyl]indazol-1-yl]-4-iodo-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one
CID 71746255
4-amino-5,5-dimethyl-2-[2-(2,3,6-trifluorophenyl)ethyl]-6,8-dihydropyrido[2,3-d]pyrimidin-7-one
CID 58425675
ethyl 3-[1-(4-amino-5,5-dimethyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-2-yl)-5-chloroindazol-3-yl]propanoate
CID 46223239
4,5-difluoro-3,3-dimethyl-1H-indol-2-one
CID 58386652
4-amino-2-[3-[(2,3-difluorophenyl)methyl]-6-fluoroimidazo[1,5-a]pyridin-1-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one
CID 46223955
[2-(3-bromo-2,6-difluorophenyl)-1-(2,5-dichlorophenyl)ethyl]hydrazine
CID 106271954
[2-(3-bromo-2,6-difluorophenyl)-1-(2-methylthiolan-2-yl)ethyl]hydrazine
CID 106271374
2-[5-fluoro-6-methyl-1-[(2,3,6-trifluorophenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]-4-iodo-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one
CID 118903205
3-(3-bromo-2,6-difluorophenyl)-2-fluoropropan-1-amine
CID 106273471

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-[[1-(2-bromo-5-chlorophenyl)-2-(2,3,6-trifluorophenyl)ethyl]diazenyl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one?
The IUPAC name of 4-amino-2-[[1-(2-bromo-5-chlorophenyl)-2-(2,3,6-trifluorophenyl)ethyl]diazenyl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one (CID 123670299) is 4-amino-2-[[1-(2-bromo-5-chlorophenyl)-2-(2,3,6-trifluorophenyl)ethyl]diazenyl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one.
What is the SMILES notation for 4-amino-2-[[1-(2-bromo-5-chlorophenyl)-2-(2,3,6-trifluorophenyl)ethyl]diazenyl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one?
The canonical SMILES for 4-amino-2-[[1-(2-bromo-5-chlorophenyl)-2-(2,3,6-trifluorophenyl)ethyl]diazenyl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one is CC1(C)C(=O)Nc2nc(/N=N/C(Cc3c(F)ccc(F)c3F)c3cc(Cl)ccc3Br)nc(N)c21.
What is the InChIKey of 4-amino-2-[[1-(2-bromo-5-chlorophenyl)-2-(2,3,6-trifluorophenyl)ethyl]diazenyl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one?
The InChIKey is VTFHBJPDRCHPEG-ULIFNZDWSA-N. The full InChI is InChI=1S/C22H17BrClF3N6O/c1-22(2)16-18(28)29-21(31-19(16)30-20(22)34)33-32-15(10-7-9(24)3-4-12(10)23)8-11-13(25)5-6-14(26)17(11)27/h3-7,15H,8H2,1-2H3,(H3,28,29,30,31,34)/b33-32+.
What are the key properties of 4-amino-2-[[1-(2-bromo-5-chlorophenyl)-2-(2,3,6-trifluorophenyl)ethyl]diazenyl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one?
4-amino-2-[[1-(2-bromo-5-chlorophenyl)-2-(2,3,6-trifluorophenyl)ethyl]diazenyl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one has a molecular weight of 553.77 g/mol, XLogP of 6.19, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-[[1-(2-bromo-5-chlorophenyl)-2-(2,3,6-trifluorophenyl)ethyl]diazenyl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one is sourced from PubChem (CID 123670299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).