3-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]pyrimidin-5-yl]-6-morpholin-4-ylpurin-9-yl]propanoic acid

C21H26N8O5 — CID 66909826

IUPAC3-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]pyrimidin-5-yl]-6-morpholin-4-ylpurin-9-yl]propanoic acid
SMILESCC(C)(C)OC(=O)Nc1ncc(-c2nc(N3CCOCC3)c3ncn(CCC(=O)O)c3n2)cn1
InChIInChI=1S/C21H26N8O5/c1-21(2,3)34-20(32)27-19-22-10-13(11-23-19)16-25-17(28-6-8-33-9-7-28)15-18(26-16)29(12-24-15)5-4-14(30)31/h10-12H,4-9H2,1-3H3,(H,30,31)(H,22,23,27,32)
InChIKeyPXZHXNUUTHNUCJ-UHFFFAOYSA-N
MW470.49 g/mol
LogP1.94
Rot. Bonds6

About 3-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]pyrimidin-5-yl]-6-morpholin-4-ylpurin-9-yl]propanoic acid

3-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]pyrimidin-5-yl]-6-morpholin-4-ylpurin-9-yl]propanoic acid (PubChem CID 66909826) has the molecular formula C21H26N8O5 and a molecular weight of 470.49 g/mol. Its IUPAC name is 3-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]pyrimidin-5-yl]-6-morpholin-4-ylpurin-9-yl]propanoic acid.

Molecular Properties

Compound Name3-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]pyrimidin-5-yl]-6-morpholin-4-ylpurin-9-yl]propanoic acid
PubChem CID66909826
Molecular FormulaC21H26N8O5
Molecular Weight470.49 g/mol
Exact Mass470.20
IUPAC Name3-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]pyrimidin-5-yl]-6-morpholin-4-ylpurin-9-yl]propanoic acid
SMILESCC(C)(C)OC(=O)Nc1ncc(-c2nc(N3CCOCC3)c3ncn(CCC(=O)O)c3n2)cn1
InChIInChI=1S/C21H26N8O5/c1-21(2,3)34-20(32)27-19-22-10-13(11-23-19)16-25-17(28-6-8-33-9-7-28)15-18(26-16)29(12-24-15)5-4-14(30)31/h10-12H,4-9H2,1-3H3,(H,30,31)(H,22,23,27,32)
InChIKeyPXZHXNUUTHNUCJ-UHFFFAOYSA-N
XLogP1.94
TPSA157.48 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.49
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]pyrimidin-5-yl]-6-morpholin-4-ylpurin-9-yl]propanoic acid?
The IUPAC name of 3-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]pyrimidin-5-yl]-6-morpholin-4-ylpurin-9-yl]propanoic acid (CID 66909826) is 3-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]pyrimidin-5-yl]-6-morpholin-4-ylpurin-9-yl]propanoic acid.
What is the SMILES notation for 3-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]pyrimidin-5-yl]-6-morpholin-4-ylpurin-9-yl]propanoic acid?
The canonical SMILES for 3-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]pyrimidin-5-yl]-6-morpholin-4-ylpurin-9-yl]propanoic acid is CC(C)(C)OC(=O)Nc1ncc(-c2nc(N3CCOCC3)c3ncn(CCC(=O)O)c3n2)cn1.
What is the InChIKey of 3-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]pyrimidin-5-yl]-6-morpholin-4-ylpurin-9-yl]propanoic acid?
The InChIKey is PXZHXNUUTHNUCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N8O5/c1-21(2,3)34-20(32)27-19-22-10-13(11-23-19)16-25-17(28-6-8-33-9-7-28)15-18(26-16)29(12-24-15)5-4-14(30)31/h10-12H,4-9H2,1-3H3,(H,30,31)(H,22,23,27,32).
What are the key properties of 3-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]pyrimidin-5-yl]-6-morpholin-4-ylpurin-9-yl]propanoic acid?
3-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]pyrimidin-5-yl]-6-morpholin-4-ylpurin-9-yl]propanoic acid has a molecular weight of 470.49 g/mol, XLogP of 1.94, 6 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]pyrimidin-5-yl]-6-morpholin-4-ylpurin-9-yl]propanoic acid is sourced from PubChem (CID 66909826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).