[(2S)-1-[3-[6-(2-aminopyrimidin-5-yl)-2-morpholin-4-ylpurin-9-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl] acetate

C22H27N9O4 — CID 58285255

IUPAC[(2S)-1-[3-[6-(2-aminopyrimidin-5-yl)-2-morpholin-4-ylpurin-9-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl] acetate
SMILESCC(=O)O[C@@H](C)C(=O)N1CCC(n2cnc3c(-c4cnc(N)nc4)nc(N4CCOCC4)nc32)C1
InChIInChI=1S/C22H27N9O4/c1-13(35-14(2)32)20(33)30-4-3-16(11-30)31-12-26-18-17(15-9-24-21(23)25-10-15)27-22(28-19(18)31)29-5-7-34-8-6-29/h9-10,12-13,16H,3-8,11H2,1-2H3,(H2,23,24,25)/t13-,16?/m0/s1
InChIKeyCUUPJFHHQIWOPN-KNVGNIICSA-N
MW481.52 g/mol
LogP0.43
Rot. Bonds5

About [(2S)-1-[3-[6-(2-aminopyrimidin-5-yl)-2-morpholin-4-ylpurin-9-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl] acetate

[(2S)-1-[3-[6-(2-aminopyrimidin-5-yl)-2-morpholin-4-ylpurin-9-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl] acetate (PubChem CID 58285255) has the molecular formula C22H27N9O4 and a molecular weight of 481.52 g/mol. Its IUPAC name is [(2S)-1-[3-[6-(2-aminopyrimidin-5-yl)-2-morpholin-4-ylpurin-9-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl] acetate.

Molecular Properties

Compound Name[(2S)-1-[3-[6-(2-aminopyrimidin-5-yl)-2-morpholin-4-ylpurin-9-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl] acetate
PubChem CID58285255
Molecular FormulaC22H27N9O4
Molecular Weight481.52 g/mol
Exact Mass481.22
IUPAC Name[(2S)-1-[3-[6-(2-aminopyrimidin-5-yl)-2-morpholin-4-ylpurin-9-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl] acetate
SMILESCC(=O)O[C@@H](C)C(=O)N1CCC(n2cnc3c(-c4cnc(N)nc4)nc(N4CCOCC4)nc32)C1
InChIInChI=1S/C22H27N9O4/c1-13(35-14(2)32)20(33)30-4-3-16(11-30)31-12-26-18-17(15-9-24-21(23)25-10-15)27-22(28-19(18)31)29-5-7-34-8-6-29/h9-10,12-13,16H,3-8,11H2,1-2H3,(H2,23,24,25)/t13-,16?/m0/s1
InChIKeyCUUPJFHHQIWOPN-KNVGNIICSA-N
XLogP0.43
TPSA154.48 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.52
LogP ≤ 50.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

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Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[3-[6-(2-aminopyrimidin-5-yl)-2-morpholin-4-ylpurin-9-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl] acetate?
The IUPAC name of [(2S)-1-[3-[6-(2-aminopyrimidin-5-yl)-2-morpholin-4-ylpurin-9-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl] acetate (CID 58285255) is [(2S)-1-[3-[6-(2-aminopyrimidin-5-yl)-2-morpholin-4-ylpurin-9-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl] acetate.
What is the SMILES notation for [(2S)-1-[3-[6-(2-aminopyrimidin-5-yl)-2-morpholin-4-ylpurin-9-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl] acetate?
The canonical SMILES for [(2S)-1-[3-[6-(2-aminopyrimidin-5-yl)-2-morpholin-4-ylpurin-9-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl] acetate is CC(=O)O[C@@H](C)C(=O)N1CCC(n2cnc3c(-c4cnc(N)nc4)nc(N4CCOCC4)nc32)C1.
What is the InChIKey of [(2S)-1-[3-[6-(2-aminopyrimidin-5-yl)-2-morpholin-4-ylpurin-9-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl] acetate?
The InChIKey is CUUPJFHHQIWOPN-KNVGNIICSA-N. The full InChI is InChI=1S/C22H27N9O4/c1-13(35-14(2)32)20(33)30-4-3-16(11-30)31-12-26-18-17(15-9-24-21(23)25-10-15)27-22(28-19(18)31)29-5-7-34-8-6-29/h9-10,12-13,16H,3-8,11H2,1-2H3,(H2,23,24,25)/t13-,16?/m0/s1.
What are the key properties of [(2S)-1-[3-[6-(2-aminopyrimidin-5-yl)-2-morpholin-4-ylpurin-9-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl] acetate?
[(2S)-1-[3-[6-(2-aminopyrimidin-5-yl)-2-morpholin-4-ylpurin-9-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl] acetate has a molecular weight of 481.52 g/mol, XLogP of 0.43, 5 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[3-[6-(2-aminopyrimidin-5-yl)-2-morpholin-4-ylpurin-9-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl] acetate is sourced from PubChem (CID 58285255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).