3-(2-benzyl-1-methylbenzimidazol-5-yl)-1-(4-morpholin-4-ylcyclohexyl)pyrazolo[3,4-d]pyrimidin-4-amine

C30H34N8O — CID 23729346

IUPAC3-(2-benzyl-1-methylbenzimidazol-5-yl)-1-(4-morpholin-4-ylcyclohexyl)pyrazolo[3,4-d]pyrimidin-4-amine
SMILESCn1c(Cc2ccccc2)nc2cc(-c3nn(C4CCC(N5CCOCC5)CC4)c4ncnc(N)c34)ccc21
InChIInChI=1S/C30H34N8O/c1-36-25-12-7-21(18-24(25)34-26(36)17-20-5-3-2-4-6-20)28-27-29(31)32-19-33-30(27)38(35-28)23-10-8-22(9-11-23)37-13-15-39-16-14-37/h2-7,12,18-19,22-23H,8-11,13-17H2,1H3,(H2,31,32,33)
InChIKeyQQAYYBDHDBJGKE-UHFFFAOYSA-N
MW522.66 g/mol
LogP4.37
Rot. Bonds5

About 3-(2-benzyl-1-methylbenzimidazol-5-yl)-1-(4-morpholin-4-ylcyclohexyl)pyrazolo[3,4-d]pyrimidin-4-amine

3-(2-benzyl-1-methylbenzimidazol-5-yl)-1-(4-morpholin-4-ylcyclohexyl)pyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 23729346) has the molecular formula C30H34N8O and a molecular weight of 522.66 g/mol. Its IUPAC name is 3-(2-benzyl-1-methylbenzimidazol-5-yl)-1-(4-morpholin-4-ylcyclohexyl)pyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

Compound Name3-(2-benzyl-1-methylbenzimidazol-5-yl)-1-(4-morpholin-4-ylcyclohexyl)pyrazolo[3,4-d]pyrimidin-4-amine
PubChem CID23729346
Molecular FormulaC30H34N8O
Molecular Weight522.66 g/mol
Exact Mass522.29
IUPAC Name3-(2-benzyl-1-methylbenzimidazol-5-yl)-1-(4-morpholin-4-ylcyclohexyl)pyrazolo[3,4-d]pyrimidin-4-amine
SMILESCn1c(Cc2ccccc2)nc2cc(-c3nn(C4CCC(N5CCOCC5)CC4)c4ncnc(N)c34)ccc21
InChIInChI=1S/C30H34N8O/c1-36-25-12-7-21(18-24(25)34-26(36)17-20-5-3-2-4-6-20)28-27-29(31)32-19-33-30(27)38(35-28)23-10-8-22(9-11-23)37-13-15-39-16-14-37/h2-7,12,18-19,22-23H,8-11,13-17H2,1H3,(H2,31,32,33)
InChIKeyQQAYYBDHDBJGKE-UHFFFAOYSA-N
XLogP4.37
TPSA99.91 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.66
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-(2-benzyl-1-methylbenzimidazol-5-yl)-1-(4-morpholin-4-ylcyclohexyl)pyrazolo[3,4-d]pyrimidin-4-amine?
The IUPAC name of 3-(2-benzyl-1-methylbenzimidazol-5-yl)-1-(4-morpholin-4-ylcyclohexyl)pyrazolo[3,4-d]pyrimidin-4-amine (CID 23729346) is 3-(2-benzyl-1-methylbenzimidazol-5-yl)-1-(4-morpholin-4-ylcyclohexyl)pyrazolo[3,4-d]pyrimidin-4-amine.
What is the SMILES notation for 3-(2-benzyl-1-methylbenzimidazol-5-yl)-1-(4-morpholin-4-ylcyclohexyl)pyrazolo[3,4-d]pyrimidin-4-amine?
The canonical SMILES for 3-(2-benzyl-1-methylbenzimidazol-5-yl)-1-(4-morpholin-4-ylcyclohexyl)pyrazolo[3,4-d]pyrimidin-4-amine is Cn1c(Cc2ccccc2)nc2cc(-c3nn(C4CCC(N5CCOCC5)CC4)c4ncnc(N)c34)ccc21.
What is the InChIKey of 3-(2-benzyl-1-methylbenzimidazol-5-yl)-1-(4-morpholin-4-ylcyclohexyl)pyrazolo[3,4-d]pyrimidin-4-amine?
The InChIKey is QQAYYBDHDBJGKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34N8O/c1-36-25-12-7-21(18-24(25)34-26(36)17-20-5-3-2-4-6-20)28-27-29(31)32-19-33-30(27)38(35-28)23-10-8-22(9-11-23)37-13-15-39-16-14-37/h2-7,12,18-19,22-23H,8-11,13-17H2,1H3,(H2,31,32,33).
What are the key properties of 3-(2-benzyl-1-methylbenzimidazol-5-yl)-1-(4-morpholin-4-ylcyclohexyl)pyrazolo[3,4-d]pyrimidin-4-amine?
3-(2-benzyl-1-methylbenzimidazol-5-yl)-1-(4-morpholin-4-ylcyclohexyl)pyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 522.66 g/mol, XLogP of 4.37, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-benzyl-1-methylbenzimidazol-5-yl)-1-(4-morpholin-4-ylcyclohexyl)pyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 23729346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).