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

C29H32N8O — CID 25218685

IUPAC3-(2-benzyl-3H-benzimidazol-5-yl)-1-(4-morpholin-4-ylcyclohexyl)pyrazolo[3,4-d]pyrimidin-4-amine
SMILESNc1ncnc2c1c(-c1ccc3nc(Cc4ccccc4)[nH]c3c1)nn2C1CCC(N2CCOCC2)CC1
InChIInChI=1S/C29H32N8O/c30-28-26-27(20-6-11-23-24(17-20)34-25(33-23)16-19-4-2-1-3-5-19)35-37(29(26)32-18-31-28)22-9-7-21(8-10-22)36-12-14-38-15-13-36/h1-6,11,17-18,21-22H,7-10,12-16H2,(H,33,34)(H2,30,31,32)
InChIKeyMSLPPMUTXCBVLE-UHFFFAOYSA-N
MW508.63 g/mol
LogP4.36
Rot. Bonds5

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

3-(2-benzyl-3H-benzimidazol-5-yl)-1-(4-morpholin-4-ylcyclohexyl)pyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 25218685) has the molecular formula C29H32N8O and a molecular weight of 508.63 g/mol. Its IUPAC name is 3-(2-benzyl-3H-benzimidazol-5-yl)-1-(4-morpholin-4-ylcyclohexyl)pyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

Compound Name3-(2-benzyl-3H-benzimidazol-5-yl)-1-(4-morpholin-4-ylcyclohexyl)pyrazolo[3,4-d]pyrimidin-4-amine
PubChem CID25218685
Molecular FormulaC29H32N8O
Molecular Weight508.63 g/mol
Exact Mass508.27
IUPAC Name3-(2-benzyl-3H-benzimidazol-5-yl)-1-(4-morpholin-4-ylcyclohexyl)pyrazolo[3,4-d]pyrimidin-4-amine
SMILESNc1ncnc2c1c(-c1ccc3nc(Cc4ccccc4)[nH]c3c1)nn2C1CCC(N2CCOCC2)CC1
InChIInChI=1S/C29H32N8O/c30-28-26-27(20-6-11-23-24(17-20)34-25(33-23)16-19-4-2-1-3-5-19)35-37(29(26)32-18-31-28)22-9-7-21(8-10-22)36-12-14-38-15-13-36/h1-6,11,17-18,21-22H,7-10,12-16H2,(H,33,34)(H2,30,31,32)
InChIKeyMSLPPMUTXCBVLE-UHFFFAOYSA-N
XLogP4.36
TPSA110.77 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.63
LogP ≤ 54.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-(2-benzyl-3H-benzimidazol-5-yl)-1-(4-morpholin-4-ylcyclohexyl)pyrazolo[3,4-d]pyrimidin-4-amine?
The IUPAC name of 3-(2-benzyl-3H-benzimidazol-5-yl)-1-(4-morpholin-4-ylcyclohexyl)pyrazolo[3,4-d]pyrimidin-4-amine (CID 25218685) is 3-(2-benzyl-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-3H-benzimidazol-5-yl)-1-(4-morpholin-4-ylcyclohexyl)pyrazolo[3,4-d]pyrimidin-4-amine?
The canonical SMILES for 3-(2-benzyl-3H-benzimidazol-5-yl)-1-(4-morpholin-4-ylcyclohexyl)pyrazolo[3,4-d]pyrimidin-4-amine is Nc1ncnc2c1c(-c1ccc3nc(Cc4ccccc4)[nH]c3c1)nn2C1CCC(N2CCOCC2)CC1.
What is the InChIKey of 3-(2-benzyl-3H-benzimidazol-5-yl)-1-(4-morpholin-4-ylcyclohexyl)pyrazolo[3,4-d]pyrimidin-4-amine?
The InChIKey is MSLPPMUTXCBVLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N8O/c30-28-26-27(20-6-11-23-24(17-20)34-25(33-23)16-19-4-2-1-3-5-19)35-37(29(26)32-18-31-28)22-9-7-21(8-10-22)36-12-14-38-15-13-36/h1-6,11,17-18,21-22H,7-10,12-16H2,(H,33,34)(H2,30,31,32).
What are the key properties of 3-(2-benzyl-3H-benzimidazol-5-yl)-1-(4-morpholin-4-ylcyclohexyl)pyrazolo[3,4-d]pyrimidin-4-amine?
3-(2-benzyl-3H-benzimidazol-5-yl)-1-(4-morpholin-4-ylcyclohexyl)pyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 508.63 g/mol, XLogP of 4.36, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-benzyl-3H-benzimidazol-5-yl)-1-(4-morpholin-4-ylcyclohexyl)pyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 25218685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).