6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-1-[[4-(2-methyl-1-propan-2-ylimidazol-4-yl)phenyl]methyl]pyrazolo[3,4-d]pyrimidine

C27H28N8O — CID 171762884

IUPAC6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-1-[[4-(2-methyl-1-propan-2-ylimidazol-4-yl)phenyl]methyl]pyrazolo[3,4-d]pyrimidine
SMILESCOc1ncnc(C2CC2)c1-c1ncc2cnn(Cc3ccc(-c4cn(C(C)C)c(C)n4)cc3)c2n1
InChIInChI=1S/C27H28N8O/c1-16(2)34-14-22(32-17(34)3)19-7-5-18(6-8-19)13-35-26-21(12-31-35)11-28-25(33-26)23-24(20-9-10-20)29-15-30-27(23)36-4/h5-8,11-12,14-16,20H,9-10,13H2,1-4H3
InChIKeyFAIIAVLITFVQCG-UHFFFAOYSA-N
MW480.58 g/mol
LogP4.97
Rot. Bonds7

About 6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-1-[[4-(2-methyl-1-propan-2-ylimidazol-4-yl)phenyl]methyl]pyrazolo[3,4-d]pyrimidine

6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-1-[[4-(2-methyl-1-propan-2-ylimidazol-4-yl)phenyl]methyl]pyrazolo[3,4-d]pyrimidine (PubChem CID 171762884) has the molecular formula C27H28N8O and a molecular weight of 480.58 g/mol. Its IUPAC name is 6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-1-[[4-(2-methyl-1-propan-2-ylimidazol-4-yl)phenyl]methyl]pyrazolo[3,4-d]pyrimidine.

Molecular Properties

Compound Name6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-1-[[4-(2-methyl-1-propan-2-ylimidazol-4-yl)phenyl]methyl]pyrazolo[3,4-d]pyrimidine
PubChem CID171762884
Molecular FormulaC27H28N8O
Molecular Weight480.58 g/mol
Exact Mass480.24
IUPAC Name6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-1-[[4-(2-methyl-1-propan-2-ylimidazol-4-yl)phenyl]methyl]pyrazolo[3,4-d]pyrimidine
SMILESCOc1ncnc(C2CC2)c1-c1ncc2cnn(Cc3ccc(-c4cn(C(C)C)c(C)n4)cc3)c2n1
InChIInChI=1S/C27H28N8O/c1-16(2)34-14-22(32-17(34)3)19-7-5-18(6-8-19)13-35-26-21(12-31-35)11-28-25(33-26)23-24(20-9-10-20)29-15-30-27(23)36-4/h5-8,11-12,14-16,20H,9-10,13H2,1-4H3
InChIKeyFAIIAVLITFVQCG-UHFFFAOYSA-N
XLogP4.97
TPSA96.43 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.58
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

1-[4-[4-[[6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]phenyl]-1-methylimidazol-2-yl]ethanol
CID 175625094
[2-[4-[[6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]phenyl]-1-ethylimidazol-4-yl]methanol
CID 147222784
6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-1-[[4-[5-(difluoromethyl)-1-methyl-1,2,4-triazol-3-yl]phenyl]methyl]pyrazolo[3,4-d]pyrimidine
CID 151101725
6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-1-[[4-[1-(trideuteriomethyl)-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]pyrazolo[3,4-d]pyrimidine
CID 151526121
2-[4-[[6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]phenyl]-1-ethylimidazole-4-carboxylic acid
CID 175151756
6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-1-[[4-[5-(2-methoxyethoxy)-3-methylpyrazol-1-yl]phenyl]methyl]pyrazolo[3,4-d]pyrimidine
CID 171762882
2-[4-[[6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]phenyl]-5-methylpyrazole-3-carbonitrile
CID 171762866
1-[[4-[5-bromo-1-ethyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)pyrazolo[3,4-d]pyrimidine
CID 147978650
2-[4-[[6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-2-fluorophenyl]-N,N,5-trimethylpyrazol-3-amine
CID 171762914
6-(4,6-dimethoxypyrimidin-5-yl)-1-[[4-(1,4-dimethylimidazol-2-yl)phenyl]methyl]pyrazolo[3,4-d]pyrimidine
CID 171762926
6-[4-cyclopropyl-6-(oxolan-3-yloxy)pyrimidin-5-yl]-1-[[4-(1,4-dimethylimidazol-2-yl)phenyl]methyl]pyrazolo[3,4-d]pyrimidine
CID 171762887
2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-8-(furan-2-yl)-9-[[4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]purine
CID 171781710

Frequently Asked Questions

What is the IUPAC name of 6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-1-[[4-(2-methyl-1-propan-2-ylimidazol-4-yl)phenyl]methyl]pyrazolo[3,4-d]pyrimidine?
The IUPAC name of 6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-1-[[4-(2-methyl-1-propan-2-ylimidazol-4-yl)phenyl]methyl]pyrazolo[3,4-d]pyrimidine (CID 171762884) is 6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-1-[[4-(2-methyl-1-propan-2-ylimidazol-4-yl)phenyl]methyl]pyrazolo[3,4-d]pyrimidine.
What is the SMILES notation for 6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-1-[[4-(2-methyl-1-propan-2-ylimidazol-4-yl)phenyl]methyl]pyrazolo[3,4-d]pyrimidine?
The canonical SMILES for 6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-1-[[4-(2-methyl-1-propan-2-ylimidazol-4-yl)phenyl]methyl]pyrazolo[3,4-d]pyrimidine is COc1ncnc(C2CC2)c1-c1ncc2cnn(Cc3ccc(-c4cn(C(C)C)c(C)n4)cc3)c2n1.
What is the InChIKey of 6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-1-[[4-(2-methyl-1-propan-2-ylimidazol-4-yl)phenyl]methyl]pyrazolo[3,4-d]pyrimidine?
The InChIKey is FAIIAVLITFVQCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N8O/c1-16(2)34-14-22(32-17(34)3)19-7-5-18(6-8-19)13-35-26-21(12-31-35)11-28-25(33-26)23-24(20-9-10-20)29-15-30-27(23)36-4/h5-8,11-12,14-16,20H,9-10,13H2,1-4H3.
What are the key properties of 6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-1-[[4-(2-methyl-1-propan-2-ylimidazol-4-yl)phenyl]methyl]pyrazolo[3,4-d]pyrimidine?
6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-1-[[4-(2-methyl-1-propan-2-ylimidazol-4-yl)phenyl]methyl]pyrazolo[3,4-d]pyrimidine has a molecular weight of 480.58 g/mol, XLogP of 4.97, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-1-[[4-(2-methyl-1-propan-2-ylimidazol-4-yl)phenyl]methyl]pyrazolo[3,4-d]pyrimidine is sourced from PubChem (CID 171762884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).