(2-morpholin-4-yl-2-oxoethyl) 3-[3-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-4-methoxyphenyl]propanoate

C28H38N6O5 — CID 118484044

About (2-morpholin-4-yl-2-oxoethyl) 3-[3-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-4-methoxyphenyl]propanoate

(2-morpholin-4-yl-2-oxoethyl) 3-[3-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-4-methoxyphenyl]propanoate (PubChem CID 118484044) has the molecular formula C28H38N6O5 and a molecular weight of 538.65 g/mol. Its IUPAC name is (2-morpholin-4-yl-2-oxoethyl) 3-[3-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-4-methoxyphenyl]propanoate.

Molecular Properties

• Compound Name: (2-morpholin-4-yl-2-oxoethyl) 3-[3-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-4-methoxyphenyl]propanoate
• PubChem CID: 118484044
• Molecular Formula: C28H38N6O5
• Molecular Weight: 538.65 g/mol
• Exact Mass: 538.29
• IUPAC Name: (2-morpholin-4-yl-2-oxoethyl) 3-[3-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-4-methoxyphenyl]propanoate
• SMILES: CCCCCNc1nc(N)nc2ccn(Cc3cc(CCC(=O)OCC(=O)N4CCOCC4)ccc3OC)c12
• InChI: InChI=1S/C28H38N6O5/c1-3-4-5-11-30-27-26-22(31-28(29)32-27)10-12-34(26)18-21-17-20(6-8-23(21)37-2)7-9-25(36)39-19-24(35)33-13-15-38-16-14-33/h6,8,10,12,17H,3-5,7,9,11,13-16,18-19H2,1-2H3,(H3,29,30,31,32)
• InChIKey: AZSRICQTDGPXHM-UHFFFAOYSA-N
• XLogP: 3.01
• TPSA: 133.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.65
LogP ≤ 5	3.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2-morpholin-4-yl-2-oxoethyl) 3-[3-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-4-methoxyphenyl]propanoate?

The IUPAC name of (2-morpholin-4-yl-2-oxoethyl) 3-[3-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-4-methoxyphenyl]propanoate (CID 118484044) is (2-morpholin-4-yl-2-oxoethyl) 3-[3-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-4-methoxyphenyl]propanoate.

What is the SMILES notation for (2-morpholin-4-yl-2-oxoethyl) 3-[3-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-4-methoxyphenyl]propanoate?

The canonical SMILES for (2-morpholin-4-yl-2-oxoethyl) 3-[3-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-4-methoxyphenyl]propanoate is CCCCCNc1nc(N)nc2ccn(Cc3cc(CCC(=O)OCC(=O)N4CCOCC4)ccc3OC)c12.

What is the InChIKey of (2-morpholin-4-yl-2-oxoethyl) 3-[3-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-4-methoxyphenyl]propanoate?

The InChIKey is AZSRICQTDGPXHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38N6O5/c1-3-4-5-11-30-27-26-22(31-28(29)32-27)10-12-34(26)18-21-17-20(6-8-23(21)37-2)7-9-25(36)39-19-24(35)33-13-15-38-16-14-33/h6,8,10,12,17H,3-5,7,9,11,13-16,18-19H2,1-2H3,(H3,29,30,31,32).

What are the key properties of (2-morpholin-4-yl-2-oxoethyl) 3-[3-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-4-methoxyphenyl]propanoate?

(2-morpholin-4-yl-2-oxoethyl) 3-[3-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-4-methoxyphenyl]propanoate has a molecular weight of 538.65 g/mol, XLogP of 3.01, 13 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2-morpholin-4-yl-2-oxoethyl) 3-[3-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-4-methoxyphenyl]propanoate is sourced from PubChem (CID 118484044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).