methyl 2-[[4-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]morpholine-2-carbonyl]amino]-3-hydroxypropanoate

C26H24Cl2N6O5 — CID 46174339

About methyl 2-[[4-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]morpholine-2-carbonyl]amino]-3-hydroxypropanoate

methyl 2-[[4-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]morpholine-2-carbonyl]amino]-3-hydroxypropanoate (PubChem CID 46174339) has the molecular formula C26H24Cl2N6O5 and a molecular weight of 571.42 g/mol. Its IUPAC name is methyl 2-[[4-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]morpholine-2-carbonyl]amino]-3-hydroxypropanoate.

Molecular Properties

• Compound Name: methyl 2-[[4-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]morpholine-2-carbonyl]amino]-3-hydroxypropanoate
• PubChem CID: 46174339
• Molecular Formula: C26H24Cl2N6O5
• Molecular Weight: 571.42 g/mol
• Exact Mass: 570.12
• IUPAC Name: methyl 2-[[4-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]morpholine-2-carbonyl]amino]-3-hydroxypropanoate
• SMILES: COC(=O)C(CO)NC(=O)C1CN(c2ncnc3c2nc(-c2ccccc2Cl)n3-c2ccc(Cl)cc2)CCO1
• InChI: InChI=1S/C26H24Cl2N6O5/c1-38-26(37)19(13-35)31-25(36)20-12-33(10-11-39-20)23-21-24(30-14-29-23)34(16-8-6-15(27)7-9-16)22(32-21)17-4-2-3-5-18(17)28/h2-9,14,19-20,35H,10-13H2,1H3,(H,31,36)
• InChIKey: ZQEUVLXPVXOFSZ-UHFFFAOYSA-N
• XLogP: 2.64
• TPSA: 131.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	571.42
LogP ≤ 5	2.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[4-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]morpholine-2-carbonyl]amino]-3-hydroxypropanoate?

The IUPAC name of methyl 2-[[4-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]morpholine-2-carbonyl]amino]-3-hydroxypropanoate (CID 46174339) is methyl 2-[[4-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]morpholine-2-carbonyl]amino]-3-hydroxypropanoate.

What is the SMILES notation for methyl 2-[[4-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]morpholine-2-carbonyl]amino]-3-hydroxypropanoate?

The canonical SMILES for methyl 2-[[4-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]morpholine-2-carbonyl]amino]-3-hydroxypropanoate is COC(=O)C(CO)NC(=O)C1CN(c2ncnc3c2nc(-c2ccccc2Cl)n3-c2ccc(Cl)cc2)CCO1.

What is the InChIKey of methyl 2-[[4-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]morpholine-2-carbonyl]amino]-3-hydroxypropanoate?

The InChIKey is ZQEUVLXPVXOFSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24Cl2N6O5/c1-38-26(37)19(13-35)31-25(36)20-12-33(10-11-39-20)23-21-24(30-14-29-23)34(16-8-6-15(27)7-9-16)22(32-21)17-4-2-3-5-18(17)28/h2-9,14,19-20,35H,10-13H2,1H3,(H,31,36).

What are the key properties of methyl 2-[[4-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]morpholine-2-carbonyl]amino]-3-hydroxypropanoate?

methyl 2-[[4-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]morpholine-2-carbonyl]amino]-3-hydroxypropanoate has a molecular weight of 571.42 g/mol, XLogP of 2.64, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[4-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]morpholine-2-carbonyl]amino]-3-hydroxypropanoate is sourced from PubChem (CID 46174339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).