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

C29H40N6O6 — CID 118484045

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

(2-morpholin-4-yl-2-oxoethyl) 3-[4-[[2-amino-4-[[(2S)-1-hydroxyhexan-2-yl]amino]pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methoxyphenyl]propanoate (PubChem CID 118484045) has the molecular formula C29H40N6O6 and a molecular weight of 568.68 g/mol. Its IUPAC name is (2-morpholin-4-yl-2-oxoethyl) 3-[4-[[2-amino-4-[[(2S)-1-hydroxyhexan-2-yl]amino]pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methoxyphenyl]propanoate.

Molecular Properties

• Compound Name: (2-morpholin-4-yl-2-oxoethyl) 3-[4-[[2-amino-4-[[(2S)-1-hydroxyhexan-2-yl]amino]pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methoxyphenyl]propanoate
• PubChem CID: 118484045
• Molecular Formula: C29H40N6O6
• Molecular Weight: 568.68 g/mol
• Exact Mass: 568.30
• IUPAC Name: (2-morpholin-4-yl-2-oxoethyl) 3-[4-[[2-amino-4-[[(2S)-1-hydroxyhexan-2-yl]amino]pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methoxyphenyl]propanoate
• SMILES: CCCC[C@@H](CO)Nc1nc(N)nc2ccn(Cc3ccc(CCC(=O)OCC(=O)N4CCOCC4)cc3OC)c12
• InChI: InChI=1S/C29H40N6O6/c1-3-4-5-22(18-36)31-28-27-23(32-29(30)33-28)10-11-35(27)17-21-8-6-20(16-24(21)39-2)7-9-26(38)41-19-25(37)34-12-14-40-15-13-34/h6,8,10-11,16,22,36H,3-5,7,9,12-15,17-19H2,1-2H3,(H3,30,31,32,33)/t22-/m0/s1
• InChIKey: PGLLBWOQYYDELM-QFIPXVFZSA-N
• XLogP: 2.37
• TPSA: 154.06 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 14
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	568.68
LogP ≤ 5	2.37
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) 3-[4-[[2-amino-4-[[(2S)-1-hydroxyhexan-2-yl]amino]pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methoxyphenyl]propanoate?

The IUPAC name of (2-morpholin-4-yl-2-oxoethyl) 3-[4-[[2-amino-4-[[(2S)-1-hydroxyhexan-2-yl]amino]pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methoxyphenyl]propanoate (CID 118484045) is (2-morpholin-4-yl-2-oxoethyl) 3-[4-[[2-amino-4-[[(2S)-1-hydroxyhexan-2-yl]amino]pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methoxyphenyl]propanoate.

What is the SMILES notation for (2-morpholin-4-yl-2-oxoethyl) 3-[4-[[2-amino-4-[[(2S)-1-hydroxyhexan-2-yl]amino]pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methoxyphenyl]propanoate?

The canonical SMILES for (2-morpholin-4-yl-2-oxoethyl) 3-[4-[[2-amino-4-[[(2S)-1-hydroxyhexan-2-yl]amino]pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methoxyphenyl]propanoate is CCCC[C@@H](CO)Nc1nc(N)nc2ccn(Cc3ccc(CCC(=O)OCC(=O)N4CCOCC4)cc3OC)c12.

What is the InChIKey of (2-morpholin-4-yl-2-oxoethyl) 3-[4-[[2-amino-4-[[(2S)-1-hydroxyhexan-2-yl]amino]pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methoxyphenyl]propanoate?

The InChIKey is PGLLBWOQYYDELM-QFIPXVFZSA-N. The full InChI is InChI=1S/C29H40N6O6/c1-3-4-5-22(18-36)31-28-27-23(32-29(30)33-28)10-11-35(27)17-21-8-6-20(16-24(21)39-2)7-9-26(38)41-19-25(37)34-12-14-40-15-13-34/h6,8,10-11,16,22,36H,3-5,7,9,12-15,17-19H2,1-2H3,(H3,30,31,32,33)/t22-/m0/s1.

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

(2-morpholin-4-yl-2-oxoethyl) 3-[4-[[2-amino-4-[[(2S)-1-hydroxyhexan-2-yl]amino]pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methoxyphenyl]propanoate has a molecular weight of 568.68 g/mol, XLogP of 2.37, 14 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) 3-[4-[[2-amino-4-[[(2S)-1-hydroxyhexan-2-yl]amino]pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methoxyphenyl]propanoate is sourced from PubChem (CID 118484045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).