2-[[2-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-8,9-dimethoxy-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]oxy]-N-phenylbutanamide

C28H31N7O4 — CID 169054027

IUPAC2-[[2-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-8,9-dimethoxy-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]oxy]-N-phenylbutanamide
SMILESCCC(Oc1nc2cc(OC)c(OC)cc2c2nc(CCn3nc(C)cc3C)nn12)C(=O)Nc1ccccc1
InChIInChI=1S/C28H31N7O4/c1-6-22(27(36)29-19-10-8-7-9-11-19)39-28-30-21-16-24(38-5)23(37-4)15-20(21)26-31-25(33-35(26)28)12-13-34-18(3)14-17(2)32-34/h7-11,14-16,22H,6,12-13H2,1-5H3,(H,29,36)
InChIKeyQHXLCQIWCYLZQF-UHFFFAOYSA-N
MW529.60 g/mol
LogP4.15
Rot. Bonds10

About 2-[[2-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-8,9-dimethoxy-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]oxy]-N-phenylbutanamide

2-[[2-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-8,9-dimethoxy-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]oxy]-N-phenylbutanamide (PubChem CID 169054027) has the molecular formula C28H31N7O4 and a molecular weight of 529.60 g/mol. Its IUPAC name is 2-[[2-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-8,9-dimethoxy-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]oxy]-N-phenylbutanamide.

Molecular Properties

Compound Name2-[[2-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-8,9-dimethoxy-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]oxy]-N-phenylbutanamide
PubChem CID169054027
Molecular FormulaC28H31N7O4
Molecular Weight529.60 g/mol
Exact Mass529.24
IUPAC Name2-[[2-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-8,9-dimethoxy-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]oxy]-N-phenylbutanamide
SMILESCCC(Oc1nc2cc(OC)c(OC)cc2c2nc(CCn3nc(C)cc3C)nn12)C(=O)Nc1ccccc1
InChIInChI=1S/C28H31N7O4/c1-6-22(27(36)29-19-10-8-7-9-11-19)39-28-30-21-16-24(38-5)23(37-4)15-20(21)26-31-25(33-35(26)28)12-13-34-18(3)14-17(2)32-34/h7-11,14-16,22H,6,12-13H2,1-5H3,(H,29,36)
InChIKeyQHXLCQIWCYLZQF-UHFFFAOYSA-N
XLogP4.15
TPSA117.69 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.60
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Related Compounds

N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[2-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]sulfanyl]butanamide
CID 46369725
5-[(2-chlorophenyl)methylsulfanyl]-2-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-8,9-dimethoxy-[1,2,4]triazolo[1,5-c]quinazoline
CID 20855868
(2S)-2-[2-(3,5-dimethylpyrazol-1-yl)ethyl-methylamino]-N-(4-methoxyphenyl)butanamide
CID 124758731
6-[(4-chlorophenyl)methyl]-2-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-8,9-dimethoxy-[1,2,4]triazolo[1,5-c]quinazolin-5-one
CID 53030633
(1-anilino-1-oxobutan-2-yl) 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
CID 18122343
ethyl 2-[2-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-5-oxo-[1,2,4]triazolo[1,5-c]quinazolin-6-yl]acetate
CID 20875693
2-[[2-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]sulfanyl]-N-(5-methyl-1H-pyrazol-3-yl)acetamide
CID 4144028
N-(4-acetamidophenyl)-2-(2-methoxyphenoxy)butanamide
CID 17034114
2-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-5-[(3-methoxyphenyl)methylsulfanyl]-[1,2,4]triazolo[1,5-c]quinazoline
CID 4188780
N-(3-methoxyphenyl)-2-[[2-[2-(5-methylimidazol-1-yl)ethyl]-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]sulfanyl]butanamide
CID 3265243
4-(3,5-dimethylpyrazol-1-yl)-N-phenylbutanamide
CID 39730494
2-[[8,9-dimethoxy-2-[2-(2-methylbenzimidazol-1-yl)ethyl]-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]sulfanyl]-N-(2-fluorophenyl)acetamide
CID 46253833

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-8,9-dimethoxy-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]oxy]-N-phenylbutanamide?
The IUPAC name of 2-[[2-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-8,9-dimethoxy-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]oxy]-N-phenylbutanamide (CID 169054027) is 2-[[2-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-8,9-dimethoxy-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]oxy]-N-phenylbutanamide.
What is the SMILES notation for 2-[[2-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-8,9-dimethoxy-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]oxy]-N-phenylbutanamide?
The canonical SMILES for 2-[[2-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-8,9-dimethoxy-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]oxy]-N-phenylbutanamide is CCC(Oc1nc2cc(OC)c(OC)cc2c2nc(CCn3nc(C)cc3C)nn12)C(=O)Nc1ccccc1.
What is the InChIKey of 2-[[2-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-8,9-dimethoxy-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]oxy]-N-phenylbutanamide?
The InChIKey is QHXLCQIWCYLZQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N7O4/c1-6-22(27(36)29-19-10-8-7-9-11-19)39-28-30-21-16-24(38-5)23(37-4)15-20(21)26-31-25(33-35(26)28)12-13-34-18(3)14-17(2)32-34/h7-11,14-16,22H,6,12-13H2,1-5H3,(H,29,36).
What are the key properties of 2-[[2-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-8,9-dimethoxy-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]oxy]-N-phenylbutanamide?
2-[[2-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-8,9-dimethoxy-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]oxy]-N-phenylbutanamide has a molecular weight of 529.60 g/mol, XLogP of 4.15, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-8,9-dimethoxy-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]oxy]-N-phenylbutanamide is sourced from PubChem (CID 169054027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).