methyl 2-[4-[(S)-[2-(2-ethylbenzimidazol-1-yl)-9-methyl-6-morpholin-4-ylpurin-8-yl]-hydroxymethyl]piperidin-1-yl]-2-methylpropanoate

C30H40N8O4 — CID 59605236

About methyl 2-[4-[(S)-[2-(2-ethylbenzimidazol-1-yl)-9-methyl-6-morpholin-4-ylpurin-8-yl]-hydroxymethyl]piperidin-1-yl]-2-methylpropanoate

methyl 2-[4-[(S)-[2-(2-ethylbenzimidazol-1-yl)-9-methyl-6-morpholin-4-ylpurin-8-yl]-hydroxymethyl]piperidin-1-yl]-2-methylpropanoate (PubChem CID 59605236) has the molecular formula C30H40N8O4 and a molecular weight of 576.70 g/mol. Its IUPAC name is methyl 2-[4-[(S)-[2-(2-ethylbenzimidazol-1-yl)-9-methyl-6-morpholin-4-ylpurin-8-yl]-hydroxymethyl]piperidin-1-yl]-2-methylpropanoate.

Molecular Properties

• Compound Name: methyl 2-[4-[(S)-[2-(2-ethylbenzimidazol-1-yl)-9-methyl-6-morpholin-4-ylpurin-8-yl]-hydroxymethyl]piperidin-1-yl]-2-methylpropanoate
• PubChem CID: 59605236
• Molecular Formula: C30H40N8O4
• Molecular Weight: 576.70 g/mol
• Exact Mass: 576.32
• IUPAC Name: methyl 2-[4-[(S)-[2-(2-ethylbenzimidazol-1-yl)-9-methyl-6-morpholin-4-ylpurin-8-yl]-hydroxymethyl]piperidin-1-yl]-2-methylpropanoate
• SMILES: CCc1nc2ccccc2n1-c1nc(N2CCOCC2)c2nc([C@@H](O)C3CCN(C(C)(C)C(=O)OC)CC3)n(C)c2n1
• InChI: InChI=1S/C30H40N8O4/c1-6-22-31-20-9-7-8-10-21(20)38(22)29-33-25-23(26(34-29)36-15-17-42-18-16-36)32-27(35(25)4)24(39)19-11-13-37(14-12-19)30(2,3)28(40)41-5/h7-10,19,24,39H,6,11-18H2,1-5H3/t24-/m0/s1
• InChIKey: URKBCIVEHMEZDG-DEOSSOPVSA-N
• XLogP: 2.80
• TPSA: 123.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	576.70
LogP ≤ 5	2.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[(S)-[2-(2-ethylbenzimidazol-1-yl)-9-methyl-6-morpholin-4-ylpurin-8-yl]-hydroxymethyl]piperidin-1-yl]-2-methylpropanoate?

The IUPAC name of methyl 2-[4-[(S)-[2-(2-ethylbenzimidazol-1-yl)-9-methyl-6-morpholin-4-ylpurin-8-yl]-hydroxymethyl]piperidin-1-yl]-2-methylpropanoate (CID 59605236) is methyl 2-[4-[(S)-[2-(2-ethylbenzimidazol-1-yl)-9-methyl-6-morpholin-4-ylpurin-8-yl]-hydroxymethyl]piperidin-1-yl]-2-methylpropanoate.

What is the SMILES notation for methyl 2-[4-[(S)-[2-(2-ethylbenzimidazol-1-yl)-9-methyl-6-morpholin-4-ylpurin-8-yl]-hydroxymethyl]piperidin-1-yl]-2-methylpropanoate?

The canonical SMILES for methyl 2-[4-[(S)-[2-(2-ethylbenzimidazol-1-yl)-9-methyl-6-morpholin-4-ylpurin-8-yl]-hydroxymethyl]piperidin-1-yl]-2-methylpropanoate is CCc1nc2ccccc2n1-c1nc(N2CCOCC2)c2nc([C@@H](O)C3CCN(C(C)(C)C(=O)OC)CC3)n(C)c2n1.

What is the InChIKey of methyl 2-[4-[(S)-[2-(2-ethylbenzimidazol-1-yl)-9-methyl-6-morpholin-4-ylpurin-8-yl]-hydroxymethyl]piperidin-1-yl]-2-methylpropanoate?

The InChIKey is URKBCIVEHMEZDG-DEOSSOPVSA-N. The full InChI is InChI=1S/C30H40N8O4/c1-6-22-31-20-9-7-8-10-21(20)38(22)29-33-25-23(26(34-29)36-15-17-42-18-16-36)32-27(35(25)4)24(39)19-11-13-37(14-12-19)30(2,3)28(40)41-5/h7-10,19,24,39H,6,11-18H2,1-5H3/t24-/m0/s1.

What are the key properties of methyl 2-[4-[(S)-[2-(2-ethylbenzimidazol-1-yl)-9-methyl-6-morpholin-4-ylpurin-8-yl]-hydroxymethyl]piperidin-1-yl]-2-methylpropanoate?

methyl 2-[4-[(S)-[2-(2-ethylbenzimidazol-1-yl)-9-methyl-6-morpholin-4-ylpurin-8-yl]-hydroxymethyl]piperidin-1-yl]-2-methylpropanoate has a molecular weight of 576.70 g/mol, XLogP of 2.80, 7 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[4-[(S)-[2-(2-ethylbenzimidazol-1-yl)-9-methyl-6-morpholin-4-ylpurin-8-yl]-hydroxymethyl]piperidin-1-yl]-2-methylpropanoate is sourced from PubChem (CID 59605236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).