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

C27H36N6O5 — CID 118484060

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

(2-morpholin-4-yl-2-oxoethyl) 2-[3-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-4-methoxyphenyl]acetate (PubChem CID 118484060) has the molecular formula C27H36N6O5 and a molecular weight of 524.62 g/mol. Its IUPAC name is (2-morpholin-4-yl-2-oxoethyl) 2-[3-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-4-methoxyphenyl]acetate.

Molecular Properties

• Compound Name: (2-morpholin-4-yl-2-oxoethyl) 2-[3-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-4-methoxyphenyl]acetate
• PubChem CID: 118484060
• Molecular Formula: C27H36N6O5
• Molecular Weight: 524.62 g/mol
• Exact Mass: 524.27
• IUPAC Name: (2-morpholin-4-yl-2-oxoethyl) 2-[3-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-4-methoxyphenyl]acetate
• SMILES: CCCCCNc1nc(N)nc2ccn(Cc3cc(CC(=O)OCC(=O)N4CCOCC4)ccc3OC)c12
• InChI: InChI=1S/C27H36N6O5/c1-3-4-5-9-29-26-25-21(30-27(28)31-26)8-10-33(25)17-20-15-19(6-7-22(20)36-2)16-24(35)38-18-23(34)32-11-13-37-14-12-32/h6-8,10,15H,3-5,9,11-14,16-18H2,1-2H3,(H3,28,29,30,31)
• InChIKey: QLZDGWRAIFYJAV-UHFFFAOYSA-N
• XLogP: 2.62
• TPSA: 133.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.62
LogP ≤ 5	2.62
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) 2-[3-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-4-methoxyphenyl]acetate?

The IUPAC name of (2-morpholin-4-yl-2-oxoethyl) 2-[3-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-4-methoxyphenyl]acetate (CID 118484060) is (2-morpholin-4-yl-2-oxoethyl) 2-[3-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-4-methoxyphenyl]acetate.

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

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

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

The InChIKey is QLZDGWRAIFYJAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N6O5/c1-3-4-5-9-29-26-25-21(30-27(28)31-26)8-10-33(25)17-20-15-19(6-7-22(20)36-2)16-24(35)38-18-23(34)32-11-13-37-14-12-32/h6-8,10,15H,3-5,9,11-14,16-18H2,1-2H3,(H3,28,29,30,31).

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

(2-morpholin-4-yl-2-oxoethyl) 2-[3-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-4-methoxyphenyl]acetate has a molecular weight of 524.62 g/mol, XLogP of 2.62, 12 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) 2-[3-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-4-methoxyphenyl]acetate is sourced from PubChem (CID 118484060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).