(2-morpholin-4-yl-2-oxoethyl) 2-[3-[[2-amino-4-[[(2S)-1-hydroxyhexan-2-yl]amino]pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-4-methoxyphenyl]acetate

C28H38N6O6 — CID 118484038

About (2-morpholin-4-yl-2-oxoethyl) 2-[3-[[2-amino-4-[[(2S)-1-hydroxyhexan-2-yl]amino]pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-4-methoxyphenyl]acetate

(2-morpholin-4-yl-2-oxoethyl) 2-[3-[[2-amino-4-[[(2S)-1-hydroxyhexan-2-yl]amino]pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-4-methoxyphenyl]acetate (PubChem CID 118484038) has the molecular formula C28H38N6O6 and a molecular weight of 554.65 g/mol. Its IUPAC name is (2-morpholin-4-yl-2-oxoethyl) 2-[3-[[2-amino-4-[[(2S)-1-hydroxyhexan-2-yl]amino]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-[[(2S)-1-hydroxyhexan-2-yl]amino]pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-4-methoxyphenyl]acetate
• PubChem CID: 118484038
• Molecular Formula: C28H38N6O6
• Molecular Weight: 554.65 g/mol
• Exact Mass: 554.29
• IUPAC Name: (2-morpholin-4-yl-2-oxoethyl) 2-[3-[[2-amino-4-[[(2S)-1-hydroxyhexan-2-yl]amino]pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-4-methoxyphenyl]acetate
• SMILES: CCCC[C@@H](CO)Nc1nc(N)nc2ccn(Cc3cc(CC(=O)OCC(=O)N4CCOCC4)ccc3OC)c12
• InChI: InChI=1S/C28H38N6O6/c1-3-4-5-21(17-35)30-27-26-22(31-28(29)32-27)8-9-34(26)16-20-14-19(6-7-23(20)38-2)15-25(37)40-18-24(36)33-10-12-39-13-11-33/h6-9,14,21,35H,3-5,10-13,15-18H2,1-2H3,(H3,29,30,31,32)/t21-/m0/s1
• InChIKey: MSUJLCBQQKHDTO-NRFANRHFSA-N
• XLogP: 1.98
• TPSA: 154.06 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.65
LogP ≤ 5	1.98
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of (2-morpholin-4-yl-2-oxoethyl) 2-[3-[[2-amino-4-[[(2S)-1-hydroxyhexan-2-yl]amino]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-[[(2S)-1-hydroxyhexan-2-yl]amino]pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-4-methoxyphenyl]acetate (CID 118484038) is (2-morpholin-4-yl-2-oxoethyl) 2-[3-[[2-amino-4-[[(2S)-1-hydroxyhexan-2-yl]amino]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-[[(2S)-1-hydroxyhexan-2-yl]amino]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-[[(2S)-1-hydroxyhexan-2-yl]amino]pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-4-methoxyphenyl]acetate is CCCC[C@@H](CO)Nc1nc(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-[[(2S)-1-hydroxyhexan-2-yl]amino]pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-4-methoxyphenyl]acetate?

The InChIKey is MSUJLCBQQKHDTO-NRFANRHFSA-N. The full InChI is InChI=1S/C28H38N6O6/c1-3-4-5-21(17-35)30-27-26-22(31-28(29)32-27)8-9-34(26)16-20-14-19(6-7-23(20)38-2)15-25(37)40-18-24(36)33-10-12-39-13-11-33/h6-9,14,21,35H,3-5,10-13,15-18H2,1-2H3,(H3,29,30,31,32)/t21-/m0/s1.

What are the key properties of (2-morpholin-4-yl-2-oxoethyl) 2-[3-[[2-amino-4-[[(2S)-1-hydroxyhexan-2-yl]amino]pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-4-methoxyphenyl]acetate?

(2-morpholin-4-yl-2-oxoethyl) 2-[3-[[2-amino-4-[[(2S)-1-hydroxyhexan-2-yl]amino]pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-4-methoxyphenyl]acetate has a molecular weight of 554.65 g/mol, XLogP of 1.98, 13 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2-morpholin-4-yl-2-oxoethyl) 2-[3-[[2-amino-4-[[(2S)-1-hydroxyhexan-2-yl]amino]pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-4-methoxyphenyl]acetate is sourced from PubChem (CID 118484038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).