[4-[4-(4-methoxyphenyl)-3-methyl-1-phenylpyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl-6-(4-methylphenyl)-4,5-dihydropyridazin-3-yl] acetate

C32H28N6O3S — CID 11767006

IUPAC[4-[4-(4-methoxyphenyl)-3-methyl-1-phenylpyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl-6-(4-methylphenyl)-4,5-dihydropyridazin-3-yl] acetate
SMILESCOc1ccc(-c2nc(SC3CC(c4ccc(C)cc4)=NN=C3OC(C)=O)nc3c2c(C)nn3-c2ccccc2)cc1
InChIInChI=1S/C32H28N6O3S/c1-19-10-12-22(13-11-19)26-18-27(31(36-35-26)41-21(3)39)42-32-33-29(23-14-16-25(40-4)17-15-23)28-20(2)37-38(30(28)34-32)24-8-6-5-7-9-24/h5-17,27H,18H2,1-4H3
InChIKeyQFUOODAEJARAIT-UHFFFAOYSA-N
MW576.68 g/mol
LogP6.34
Rot. Bonds6

About [4-[4-(4-methoxyphenyl)-3-methyl-1-phenylpyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl-6-(4-methylphenyl)-4,5-dihydropyridazin-3-yl] acetate

[4-[4-(4-methoxyphenyl)-3-methyl-1-phenylpyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl-6-(4-methylphenyl)-4,5-dihydropyridazin-3-yl] acetate (PubChem CID 11767006) has the molecular formula C32H28N6O3S and a molecular weight of 576.68 g/mol. Its IUPAC name is [4-[4-(4-methoxyphenyl)-3-methyl-1-phenylpyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl-6-(4-methylphenyl)-4,5-dihydropyridazin-3-yl] acetate.

Molecular Properties

Compound Name[4-[4-(4-methoxyphenyl)-3-methyl-1-phenylpyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl-6-(4-methylphenyl)-4,5-dihydropyridazin-3-yl] acetate
PubChem CID11767006
Molecular FormulaC32H28N6O3S
Molecular Weight576.68 g/mol
Exact Mass576.19
IUPAC Name[4-[4-(4-methoxyphenyl)-3-methyl-1-phenylpyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl-6-(4-methylphenyl)-4,5-dihydropyridazin-3-yl] acetate
SMILESCOc1ccc(-c2nc(SC3CC(c4ccc(C)cc4)=NN=C3OC(C)=O)nc3c2c(C)nn3-c2ccccc2)cc1
InChIInChI=1S/C32H28N6O3S/c1-19-10-12-22(13-11-19)26-18-27(31(36-35-26)41-21(3)39)42-32-33-29(23-14-16-25(40-4)17-15-23)28-20(2)37-38(30(28)34-32)24-8-6-5-7-9-24/h5-17,27H,18H2,1-4H3
InChIKeyQFUOODAEJARAIT-UHFFFAOYSA-N
XLogP6.34
TPSA103.85 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.68
LogP ≤ 56.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze [4-[4-(4-methoxyphenyl)-3-methyl-1-phenylpyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl-6-(4-methylphenyl)-4,5-dihydropyridazin-3-yl] acetate with MolForge

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Related Compounds

[4-(4-methoxyphenyl)-3-methyl-1-phenylpyrazolo[3,4-d]pyrimidin-6-yl]thiourea
CID 10862088
19-(4-methoxyphenyl)-14-methyl-16-phenyl-15,16,18-triazatricyclo[10.7.0.013,17]nonadeca-1(12),13(17),14,18-tetraene
CID 53472994
[2-(4-methylphenyl)-2-oxoethyl] 6-(4-methoxyphenyl)-3-methyl-1-phenylpyrazolo[5,4-b]pyridine-4-carboxylate
CID 23879160
[2-oxo-2-(4-phenylphenyl)ethyl] 6-(4-methoxyphenyl)-3-methyl-1-phenylpyrazolo[5,4-b]pyridine-4-carboxylate
CID 23937902
4-(4-methoxyphenyl)-3-methyl-6-(2-oxopropoxy)-1-phenylpyrazolo[5,4-b]pyridine-5-carbonitrile
CID 7023171
6-[4-(difluoromethoxy)phenyl]-3-methyl-1-phenylpyrazolo[5,4-b]pyridine-4-carboxylic acid
CID 25247574
N-(4-methoxyphenyl)-3,6-dimethyl-1-phenylpyrazolo[3,4-b]pyridine-4-carboxamide
CID 20927920
[2-(1-benzofuran-2-yl)-2-oxoethyl] 6-(4-methoxyphenyl)-3-methyl-1-phenylpyrazolo[5,4-b]pyridine-4-carboxylate
CID 23737363
methyl 6-(4-bromophenyl)-3-methyl-5-[2-(4-methylanilino)-2-oxoacetyl]-1-phenylpyrazolo[3,4-b]pyridine-4-carboxylate
CID 132571324
[1-(4-methoxyphenyl)-5-(4-methylphenyl)pyrazol-3-yl] acetate
CID 150185883
5-acetyl-3-(4-methoxyphenyl)-1-phenylpyrazole-4-carbonitrile
CID 71377669
dimethyl 3-(4-acetyloxyphenyl)-1-phenylpyrazole-4,5-dicarboxylate
CID 169387423

Frequently Asked Questions

What is the IUPAC name of [4-[4-(4-methoxyphenyl)-3-methyl-1-phenylpyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl-6-(4-methylphenyl)-4,5-dihydropyridazin-3-yl] acetate?
The IUPAC name of [4-[4-(4-methoxyphenyl)-3-methyl-1-phenylpyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl-6-(4-methylphenyl)-4,5-dihydropyridazin-3-yl] acetate (CID 11767006) is [4-[4-(4-methoxyphenyl)-3-methyl-1-phenylpyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl-6-(4-methylphenyl)-4,5-dihydropyridazin-3-yl] acetate.
What is the SMILES notation for [4-[4-(4-methoxyphenyl)-3-methyl-1-phenylpyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl-6-(4-methylphenyl)-4,5-dihydropyridazin-3-yl] acetate?
The canonical SMILES for [4-[4-(4-methoxyphenyl)-3-methyl-1-phenylpyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl-6-(4-methylphenyl)-4,5-dihydropyridazin-3-yl] acetate is COc1ccc(-c2nc(SC3CC(c4ccc(C)cc4)=NN=C3OC(C)=O)nc3c2c(C)nn3-c2ccccc2)cc1.
What is the InChIKey of [4-[4-(4-methoxyphenyl)-3-methyl-1-phenylpyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl-6-(4-methylphenyl)-4,5-dihydropyridazin-3-yl] acetate?
The InChIKey is QFUOODAEJARAIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28N6O3S/c1-19-10-12-22(13-11-19)26-18-27(31(36-35-26)41-21(3)39)42-32-33-29(23-14-16-25(40-4)17-15-23)28-20(2)37-38(30(28)34-32)24-8-6-5-7-9-24/h5-17,27H,18H2,1-4H3.
What are the key properties of [4-[4-(4-methoxyphenyl)-3-methyl-1-phenylpyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl-6-(4-methylphenyl)-4,5-dihydropyridazin-3-yl] acetate?
[4-[4-(4-methoxyphenyl)-3-methyl-1-phenylpyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl-6-(4-methylphenyl)-4,5-dihydropyridazin-3-yl] acetate has a molecular weight of 576.68 g/mol, XLogP of 6.34, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-(4-methoxyphenyl)-3-methyl-1-phenylpyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl-6-(4-methylphenyl)-4,5-dihydropyridazin-3-yl] acetate is sourced from PubChem (CID 11767006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).