3-(2-benzyl-7-methyl-3H-benzimidazol-5-yl)-1-(4-morpholin-4-ylcyclohexyl)pyrazolo[3,4-d]pyrimidin-4-amine

C30H34N8O — CID 23729345

IUPAC3-(2-benzyl-7-methyl-3H-benzimidazol-5-yl)-1-(4-morpholin-4-ylcyclohexyl)pyrazolo[3,4-d]pyrimidin-4-amine
SMILESCc1cc(-c2nn(C3CCC(N4CCOCC4)CC3)c3ncnc(N)c23)cc2[nH]c(Cc3ccccc3)nc12
InChIInChI=1S/C30H34N8O/c1-19-15-21(17-24-27(19)35-25(34-24)16-20-5-3-2-4-6-20)28-26-29(31)32-18-33-30(26)38(36-28)23-9-7-22(8-10-23)37-11-13-39-14-12-37/h2-6,15,17-18,22-23H,7-14,16H2,1H3,(H,34,35)(H2,31,32,33)
InChIKeyZDQDOYVLPDYTJY-UHFFFAOYSA-N
MW522.66 g/mol
LogP4.67
Rot. Bonds5

About 3-(2-benzyl-7-methyl-3H-benzimidazol-5-yl)-1-(4-morpholin-4-ylcyclohexyl)pyrazolo[3,4-d]pyrimidin-4-amine

3-(2-benzyl-7-methyl-3H-benzimidazol-5-yl)-1-(4-morpholin-4-ylcyclohexyl)pyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 23729345) has the molecular formula C30H34N8O and a molecular weight of 522.66 g/mol. Its IUPAC name is 3-(2-benzyl-7-methyl-3H-benzimidazol-5-yl)-1-(4-morpholin-4-ylcyclohexyl)pyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

Compound Name3-(2-benzyl-7-methyl-3H-benzimidazol-5-yl)-1-(4-morpholin-4-ylcyclohexyl)pyrazolo[3,4-d]pyrimidin-4-amine
PubChem CID23729345
Molecular FormulaC30H34N8O
Molecular Weight522.66 g/mol
Exact Mass522.29
IUPAC Name3-(2-benzyl-7-methyl-3H-benzimidazol-5-yl)-1-(4-morpholin-4-ylcyclohexyl)pyrazolo[3,4-d]pyrimidin-4-amine
SMILESCc1cc(-c2nn(C3CCC(N4CCOCC4)CC3)c3ncnc(N)c23)cc2[nH]c(Cc3ccccc3)nc12
InChIInChI=1S/C30H34N8O/c1-19-15-21(17-24-27(19)35-25(34-24)16-20-5-3-2-4-6-20)28-26-29(31)32-18-33-30(26)38(36-28)23-9-7-22(8-10-23)37-11-13-39-14-12-37/h2-6,15,17-18,22-23H,7-14,16H2,1H3,(H,34,35)(H2,31,32,33)
InChIKeyZDQDOYVLPDYTJY-UHFFFAOYSA-N
XLogP4.67
TPSA110.77 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.66
LogP ≤ 54.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-(2-benzyl-7-methyl-3H-benzimidazol-5-yl)-1-(4-morpholin-4-ylcyclohexyl)pyrazolo[3,4-d]pyrimidin-4-amine?
The IUPAC name of 3-(2-benzyl-7-methyl-3H-benzimidazol-5-yl)-1-(4-morpholin-4-ylcyclohexyl)pyrazolo[3,4-d]pyrimidin-4-amine (CID 23729345) is 3-(2-benzyl-7-methyl-3H-benzimidazol-5-yl)-1-(4-morpholin-4-ylcyclohexyl)pyrazolo[3,4-d]pyrimidin-4-amine.
What is the SMILES notation for 3-(2-benzyl-7-methyl-3H-benzimidazol-5-yl)-1-(4-morpholin-4-ylcyclohexyl)pyrazolo[3,4-d]pyrimidin-4-amine?
The canonical SMILES for 3-(2-benzyl-7-methyl-3H-benzimidazol-5-yl)-1-(4-morpholin-4-ylcyclohexyl)pyrazolo[3,4-d]pyrimidin-4-amine is Cc1cc(-c2nn(C3CCC(N4CCOCC4)CC3)c3ncnc(N)c23)cc2[nH]c(Cc3ccccc3)nc12.
What is the InChIKey of 3-(2-benzyl-7-methyl-3H-benzimidazol-5-yl)-1-(4-morpholin-4-ylcyclohexyl)pyrazolo[3,4-d]pyrimidin-4-amine?
The InChIKey is ZDQDOYVLPDYTJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34N8O/c1-19-15-21(17-24-27(19)35-25(34-24)16-20-5-3-2-4-6-20)28-26-29(31)32-18-33-30(26)38(36-28)23-9-7-22(8-10-23)37-11-13-39-14-12-37/h2-6,15,17-18,22-23H,7-14,16H2,1H3,(H,34,35)(H2,31,32,33).
What are the key properties of 3-(2-benzyl-7-methyl-3H-benzimidazol-5-yl)-1-(4-morpholin-4-ylcyclohexyl)pyrazolo[3,4-d]pyrimidin-4-amine?
3-(2-benzyl-7-methyl-3H-benzimidazol-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 4.67, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-benzyl-7-methyl-3H-benzimidazol-5-yl)-1-(4-morpholin-4-ylcyclohexyl)pyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 23729345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).