4-[[5-methyl-8-(2-methyl-3H-benzimidazol-5-yl)-3,4,5,6-tetrahydro-2H-1-benzoxocin-4-yl]methyl]-1H-pyrazolo[3,4-d]pyrimidine

C26H26N6O — CID 123742855

IUPAC4-[[5-methyl-8-(2-methyl-3H-benzimidazol-5-yl)-3,4,5,6-tetrahydro-2H-1-benzoxocin-4-yl]methyl]-1H-pyrazolo[3,4-d]pyrimidine
SMILESCc1nc2ccc(-c3ccc4c(c3)CC(C)C(Cc3ncnc5[nH]ncc35)CCO4)cc2[nH]1
InChIInChI=1S/C26H26N6O/c1-15-9-20-10-18(19-3-5-22-24(12-19)31-16(2)30-22)4-6-25(20)33-8-7-17(15)11-23-21-13-29-32-26(21)28-14-27-23/h3-6,10,12-15,17H,7-9,11H2,1-2H3,(H,30,31)(H,27,28,29,32)
InChIKeyMORBXNRYPLNKFU-UHFFFAOYSA-N
MW438.54 g/mol
LogP5.02
Rot. Bonds3

About 4-[[5-methyl-8-(2-methyl-3H-benzimidazol-5-yl)-3,4,5,6-tetrahydro-2H-1-benzoxocin-4-yl]methyl]-1H-pyrazolo[3,4-d]pyrimidine

4-[[5-methyl-8-(2-methyl-3H-benzimidazol-5-yl)-3,4,5,6-tetrahydro-2H-1-benzoxocin-4-yl]methyl]-1H-pyrazolo[3,4-d]pyrimidine (PubChem CID 123742855) has the molecular formula C26H26N6O and a molecular weight of 438.54 g/mol. Its IUPAC name is 4-[[5-methyl-8-(2-methyl-3H-benzimidazol-5-yl)-3,4,5,6-tetrahydro-2H-1-benzoxocin-4-yl]methyl]-1H-pyrazolo[3,4-d]pyrimidine.

Molecular Properties

Compound Name4-[[5-methyl-8-(2-methyl-3H-benzimidazol-5-yl)-3,4,5,6-tetrahydro-2H-1-benzoxocin-4-yl]methyl]-1H-pyrazolo[3,4-d]pyrimidine
PubChem CID123742855
Molecular FormulaC26H26N6O
Molecular Weight438.54 g/mol
Exact Mass438.22
IUPAC Name4-[[5-methyl-8-(2-methyl-3H-benzimidazol-5-yl)-3,4,5,6-tetrahydro-2H-1-benzoxocin-4-yl]methyl]-1H-pyrazolo[3,4-d]pyrimidine
SMILESCc1nc2ccc(-c3ccc4c(c3)CC(C)C(Cc3ncnc5[nH]ncc35)CCO4)cc2[nH]1
InChIInChI=1S/C26H26N6O/c1-15-9-20-10-18(19-3-5-22-24(12-19)31-16(2)30-22)4-6-25(20)33-8-7-17(15)11-23-21-13-29-32-26(21)28-14-27-23/h3-6,10,12-15,17H,7-9,11H2,1-2H3,(H,30,31)(H,27,28,29,32)
InChIKeyMORBXNRYPLNKFU-UHFFFAOYSA-N
XLogP5.02
TPSA92.37 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.54
LogP ≤ 55.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-[[5-methyl-8-(2-methyl-3H-benzimidazol-5-yl)-3,4,5,6-tetrahydro-2H-1-benzoxocin-4-yl]methyl]-1H-pyrazolo[3,4-d]pyrimidine with MolForge

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Related Compounds

6-ethyl-4-[[5-methyl-8-(2-methyl-3H-benzimidazol-5-yl)-3,4,5,6-tetrahydro-2H-1-benzoxocin-4-yl]methyl]quinazoline
CID 91576055
2-methyl-6-[5-methyl-4-[[6-methyl-5-[(2-methylphenyl)methyl]pyrimidin-4-yl]methyl]-3,4,5,6-tetrahydro-2H-1-benzoxocin-8-yl]-1H-benzimidazole
CID 91256833
2-methyl-6-[5-methyl-4-[[6-methyl-5-[[4-(trifluoromethyl)phenyl]methyl]pyrimidin-4-yl]methyl]-3,4,5,6-tetrahydro-2H-1-benzoxocin-8-yl]-1H-benzimidazole
CID 90704749
N-benzyl-N-methyl-2-[5-methyl-8-(2-methyl-3H-benzimidazol-5-yl)-3,4,5,6-tetrahydro-2H-1-benzoxocin-4-yl]acetamide
CID 123332144
4-[[8-(1H-indazol-5-yl)-5-methyl-3,4,5,6-tetrahydro-2H-1-benzoxocin-4-yl]methyl]-7-methoxy-2-methylquinazoline
CID 90701646
1-[4-(4-hydroxyphenyl)piperazin-1-yl]-2-[5-methyl-8-(2-methyl-3H-benzimidazol-5-yl)-3,4,5,6-tetrahydro-2H-1-benzoxocin-4-yl]ethanone
CID 91041389
1-[4-(2-chlorophenyl)piperazin-1-yl]-2-[5-methyl-8-(2-methyl-3H-benzimidazol-5-yl)-3,4,5,6-tetrahydro-2H-1-benzoxocin-4-yl]ethanone
CID 91424819
1-[4-(4-acetylphenyl)piperazin-1-yl]-2-[5-methyl-8-(2-methyl-3H-benzimidazol-5-yl)-3,4,5,6-tetrahydro-2H-1-benzoxocin-4-yl]ethanone
CID 91360022
1-[4-(4-fluorophenyl)-4-hydroxypiperidin-1-yl]-2-[5-methyl-8-(2-methyl-3H-benzimidazol-5-yl)-3,4,5,6-tetrahydro-2H-1-benzoxocin-4-yl]ethanone
CID 91413538
4-[[5-methyl-8-(2-piperidin-2-yl-3H-benzimidazol-5-yl)-3,4,5,6-tetrahydro-2H-1-benzoxocin-4-yl]methyl]quinoline
CID 91221100
3-[3-(4-fluoro-2-methylphenyl)cycloheptyl]-1-[5-methyl-8-(2-methyl-3H-benzimidazol-5-yl)-3,4,5,6-tetrahydro-2H-1-benzoxocin-4-yl]butan-2-one
CID 123648562
4-(6-methoxyquinazolin-4-yl)-7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepine
CID 59586416

Frequently Asked Questions

What is the IUPAC name of 4-[[5-methyl-8-(2-methyl-3H-benzimidazol-5-yl)-3,4,5,6-tetrahydro-2H-1-benzoxocin-4-yl]methyl]-1H-pyrazolo[3,4-d]pyrimidine?
The IUPAC name of 4-[[5-methyl-8-(2-methyl-3H-benzimidazol-5-yl)-3,4,5,6-tetrahydro-2H-1-benzoxocin-4-yl]methyl]-1H-pyrazolo[3,4-d]pyrimidine (CID 123742855) is 4-[[5-methyl-8-(2-methyl-3H-benzimidazol-5-yl)-3,4,5,6-tetrahydro-2H-1-benzoxocin-4-yl]methyl]-1H-pyrazolo[3,4-d]pyrimidine.
What is the SMILES notation for 4-[[5-methyl-8-(2-methyl-3H-benzimidazol-5-yl)-3,4,5,6-tetrahydro-2H-1-benzoxocin-4-yl]methyl]-1H-pyrazolo[3,4-d]pyrimidine?
The canonical SMILES for 4-[[5-methyl-8-(2-methyl-3H-benzimidazol-5-yl)-3,4,5,6-tetrahydro-2H-1-benzoxocin-4-yl]methyl]-1H-pyrazolo[3,4-d]pyrimidine is Cc1nc2ccc(-c3ccc4c(c3)CC(C)C(Cc3ncnc5[nH]ncc35)CCO4)cc2[nH]1.
What is the InChIKey of 4-[[5-methyl-8-(2-methyl-3H-benzimidazol-5-yl)-3,4,5,6-tetrahydro-2H-1-benzoxocin-4-yl]methyl]-1H-pyrazolo[3,4-d]pyrimidine?
The InChIKey is MORBXNRYPLNKFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N6O/c1-15-9-20-10-18(19-3-5-22-24(12-19)31-16(2)30-22)4-6-25(20)33-8-7-17(15)11-23-21-13-29-32-26(21)28-14-27-23/h3-6,10,12-15,17H,7-9,11H2,1-2H3,(H,30,31)(H,27,28,29,32).
What are the key properties of 4-[[5-methyl-8-(2-methyl-3H-benzimidazol-5-yl)-3,4,5,6-tetrahydro-2H-1-benzoxocin-4-yl]methyl]-1H-pyrazolo[3,4-d]pyrimidine?
4-[[5-methyl-8-(2-methyl-3H-benzimidazol-5-yl)-3,4,5,6-tetrahydro-2H-1-benzoxocin-4-yl]methyl]-1H-pyrazolo[3,4-d]pyrimidine has a molecular weight of 438.54 g/mol, XLogP of 5.02, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-methyl-8-(2-methyl-3H-benzimidazol-5-yl)-3,4,5,6-tetrahydro-2H-1-benzoxocin-4-yl]methyl]-1H-pyrazolo[3,4-d]pyrimidine is sourced from PubChem (CID 123742855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).