1-[4-[4-[4-amino-3-[2-[(2-methoxyphenyl)methyl]-3H-benzimidazol-5-yl]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]piperazin-1-yl]ethanone

C32H37N9O2 — CID 25218689

About 1-[4-[4-[4-amino-3-[2-[(2-methoxyphenyl)methyl]-3H-benzimidazol-5-yl]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]piperazin-1-yl]ethanone

1-[4-[4-[4-amino-3-[2-[(2-methoxyphenyl)methyl]-3H-benzimidazol-5-yl]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]piperazin-1-yl]ethanone (PubChem CID 25218689) has the molecular formula C32H37N9O2 and a molecular weight of 579.71 g/mol. Its IUPAC name is 1-[4-[4-[4-amino-3-[2-[(2-methoxyphenyl)methyl]-3H-benzimidazol-5-yl]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]piperazin-1-yl]ethanone.

Molecular Properties

• Compound Name: 1-[4-[4-[4-amino-3-[2-[(2-methoxyphenyl)methyl]-3H-benzimidazol-5-yl]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]piperazin-1-yl]ethanone
• PubChem CID: 25218689
• Molecular Formula: C32H37N9O2
• Molecular Weight: 579.71 g/mol
• Exact Mass: 579.31
• IUPAC Name: 1-[4-[4-[4-amino-3-[2-[(2-methoxyphenyl)methyl]-3H-benzimidazol-5-yl]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]piperazin-1-yl]ethanone
• SMILES: COc1ccccc1Cc1nc2ccc(-c3nn(C4CCC(N5CCN(C(C)=O)CC5)CC4)c4ncnc(N)c34)cc2[nH]1
• InChI: InChI=1S/C32H37N9O2/c1-20(42)39-13-15-40(16-14-39)23-8-10-24(11-9-23)41-32-29(31(33)34-19-35-32)30(38-41)22-7-12-25-26(17-22)37-28(36-25)18-21-5-3-4-6-27(21)43-2/h3-7,12,17,19,23-24H,8-11,13-16,18H2,1-2H3,(H,36,37)(H2,33,34,35)
• InChIKey: PXOJXTKZVIEYLV-UHFFFAOYSA-N
• XLogP: 4.20
• TPSA: 131.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	579.71
LogP ≤ 5	4.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[4-amino-3-[2-[(2-methoxyphenyl)methyl]-3H-benzimidazol-5-yl]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]piperazin-1-yl]ethanone?

The IUPAC name of 1-[4-[4-[4-amino-3-[2-[(2-methoxyphenyl)methyl]-3H-benzimidazol-5-yl]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]piperazin-1-yl]ethanone (CID 25218689) is 1-[4-[4-[4-amino-3-[2-[(2-methoxyphenyl)methyl]-3H-benzimidazol-5-yl]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]piperazin-1-yl]ethanone.

What is the SMILES notation for 1-[4-[4-[4-amino-3-[2-[(2-methoxyphenyl)methyl]-3H-benzimidazol-5-yl]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]piperazin-1-yl]ethanone?

The canonical SMILES for 1-[4-[4-[4-amino-3-[2-[(2-methoxyphenyl)methyl]-3H-benzimidazol-5-yl]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]piperazin-1-yl]ethanone is COc1ccccc1Cc1nc2ccc(-c3nn(C4CCC(N5CCN(C(C)=O)CC5)CC4)c4ncnc(N)c34)cc2[nH]1.

What is the InChIKey of 1-[4-[4-[4-amino-3-[2-[(2-methoxyphenyl)methyl]-3H-benzimidazol-5-yl]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]piperazin-1-yl]ethanone?

The InChIKey is PXOJXTKZVIEYLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37N9O2/c1-20(42)39-13-15-40(16-14-39)23-8-10-24(11-9-23)41-32-29(31(33)34-19-35-32)30(38-41)22-7-12-25-26(17-22)37-28(36-25)18-21-5-3-4-6-27(21)43-2/h3-7,12,17,19,23-24H,8-11,13-16,18H2,1-2H3,(H,36,37)(H2,33,34,35).

What are the key properties of 1-[4-[4-[4-amino-3-[2-[(2-methoxyphenyl)methyl]-3H-benzimidazol-5-yl]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]piperazin-1-yl]ethanone?

1-[4-[4-[4-amino-3-[2-[(2-methoxyphenyl)methyl]-3H-benzimidazol-5-yl]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]piperazin-1-yl]ethanone has a molecular weight of 579.71 g/mol, XLogP of 4.20, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[4-[4-amino-3-[2-[(2-methoxyphenyl)methyl]-3H-benzimidazol-5-yl]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 25218689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).