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

C27H28N8O3 — CID 171762882

IUPAC6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-1-[[4-[5-(2-methoxyethoxy)-3-methylpyrazol-1-yl]phenyl]methyl]pyrazolo[3,4-d]pyrimidine
SMILESCOCCOc1cc(C)nn1-c1ccc(Cn2ncc3cnc(-c4c(OC)ncnc4C4CC4)nc32)cc1
InChIInChI=1S/C27H28N8O3/c1-17-12-22(38-11-10-36-2)35(33-17)21-8-4-18(5-9-21)15-34-26-20(14-31-34)13-28-25(32-26)23-24(19-6-7-19)29-16-30-27(23)37-3/h4-5,8-9,12-14,16,19H,6-7,10-11,15H2,1-3H3
InChIKeyZNKHZUXUWKJOME-UHFFFAOYSA-N
MW512.57 g/mol
LogP3.74
Rot. Bonds10

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

6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-1-[[4-[5-(2-methoxyethoxy)-3-methylpyrazol-1-yl]phenyl]methyl]pyrazolo[3,4-d]pyrimidine (PubChem CID 171762882) has the molecular formula C27H28N8O3 and a molecular weight of 512.57 g/mol. Its IUPAC name is 6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-1-[[4-[5-(2-methoxyethoxy)-3-methylpyrazol-1-yl]phenyl]methyl]pyrazolo[3,4-d]pyrimidine.

Molecular Properties

Compound Name6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-1-[[4-[5-(2-methoxyethoxy)-3-methylpyrazol-1-yl]phenyl]methyl]pyrazolo[3,4-d]pyrimidine
PubChem CID171762882
Molecular FormulaC27H28N8O3
Molecular Weight512.57 g/mol
Exact Mass512.23
IUPAC Name6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-1-[[4-[5-(2-methoxyethoxy)-3-methylpyrazol-1-yl]phenyl]methyl]pyrazolo[3,4-d]pyrimidine
SMILESCOCCOc1cc(C)nn1-c1ccc(Cn2ncc3cnc(-c4c(OC)ncnc4C4CC4)nc32)cc1
InChIInChI=1S/C27H28N8O3/c1-17-12-22(38-11-10-36-2)35(33-17)21-8-4-18(5-9-21)15-34-26-20(14-31-34)13-28-25(32-26)23-24(19-6-7-19)29-16-30-27(23)37-3/h4-5,8-9,12-14,16,19H,6-7,10-11,15H2,1-3H3
InChIKeyZNKHZUXUWKJOME-UHFFFAOYSA-N
XLogP3.74
TPSA114.89 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.57
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-1-[[4-[5-(2-methoxyethoxy)-3-methylpyrazol-1-yl]phenyl]methyl]pyrazolo[3,4-d]pyrimidine?
The IUPAC name of 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) is 6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-1-[[4-[5-(2-methoxyethoxy)-3-methylpyrazol-1-yl]phenyl]methyl]pyrazolo[3,4-d]pyrimidine.
What is the SMILES notation for 6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-1-[[4-[5-(2-methoxyethoxy)-3-methylpyrazol-1-yl]phenyl]methyl]pyrazolo[3,4-d]pyrimidine?
The canonical SMILES for 6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-1-[[4-[5-(2-methoxyethoxy)-3-methylpyrazol-1-yl]phenyl]methyl]pyrazolo[3,4-d]pyrimidine is COCCOc1cc(C)nn1-c1ccc(Cn2ncc3cnc(-c4c(OC)ncnc4C4CC4)nc32)cc1.
What is the InChIKey of 6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-1-[[4-[5-(2-methoxyethoxy)-3-methylpyrazol-1-yl]phenyl]methyl]pyrazolo[3,4-d]pyrimidine?
The InChIKey is ZNKHZUXUWKJOME-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N8O3/c1-17-12-22(38-11-10-36-2)35(33-17)21-8-4-18(5-9-21)15-34-26-20(14-31-34)13-28-25(32-26)23-24(19-6-7-19)29-16-30-27(23)37-3/h4-5,8-9,12-14,16,19H,6-7,10-11,15H2,1-3H3.
What are the key properties of 6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-1-[[4-[5-(2-methoxyethoxy)-3-methylpyrazol-1-yl]phenyl]methyl]pyrazolo[3,4-d]pyrimidine?
6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-1-[[4-[5-(2-methoxyethoxy)-3-methylpyrazol-1-yl]phenyl]methyl]pyrazolo[3,4-d]pyrimidine has a molecular weight of 512.57 g/mol, XLogP of 3.74, 10 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-1-[[4-[5-(2-methoxyethoxy)-3-methylpyrazol-1-yl]phenyl]methyl]pyrazolo[3,4-d]pyrimidine is sourced from PubChem (CID 171762882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).