2-[6-morpholin-4-yl-2-(pentanoylamino)purin-9-yl]acetic acid

C16H22N6O4 — CID 53320439

IUPAC2-[6-morpholin-4-yl-2-(pentanoylamino)purin-9-yl]acetic acid
SMILESCCCCC(=O)Nc1nc(N2CCOCC2)c2ncn(CC(=O)O)c2n1
InChIInChI=1S/C16H22N6O4/c1-2-3-4-11(23)18-16-19-14(21-5-7-26-8-6-21)13-15(20-16)22(10-17-13)9-12(24)25/h10H,2-9H2,1H3,(H,24,25)(H,18,19,20,23)
InChIKeyPGEYLKYCCKFDHZ-UHFFFAOYSA-N
MW362.39 g/mol
LogP0.88
Rot. Bonds7

About 2-[6-morpholin-4-yl-2-(pentanoylamino)purin-9-yl]acetic acid

2-[6-morpholin-4-yl-2-(pentanoylamino)purin-9-yl]acetic acid (PubChem CID 53320439) has the molecular formula C16H22N6O4 and a molecular weight of 362.39 g/mol. Its IUPAC name is 2-[6-morpholin-4-yl-2-(pentanoylamino)purin-9-yl]acetic acid.

Molecular Properties

Compound Name2-[6-morpholin-4-yl-2-(pentanoylamino)purin-9-yl]acetic acid
PubChem CID53320439
Molecular FormulaC16H22N6O4
Molecular Weight362.39 g/mol
Exact Mass362.17
IUPAC Name2-[6-morpholin-4-yl-2-(pentanoylamino)purin-9-yl]acetic acid
SMILESCCCCC(=O)Nc1nc(N2CCOCC2)c2ncn(CC(=O)O)c2n1
InChIInChI=1S/C16H22N6O4/c1-2-3-4-11(23)18-16-19-14(21-5-7-26-8-6-21)13-15(20-16)22(10-17-13)9-12(24)25/h10H,2-9H2,1H3,(H,24,25)(H,18,19,20,23)
InChIKeyPGEYLKYCCKFDHZ-UHFFFAOYSA-N
XLogP0.88
TPSA122.47 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.39
LogP ≤ 50.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

2-[2-[(4-cyclohexylbenzoyl)amino]-6-morpholin-4-ylpurin-9-yl]acetic acid
CID 53325722
3-(2-chloro-6-morpholin-4-ylpurin-9-yl)propanoic acid
CID 123591133
4-(9-ethyl-2-methylpurin-6-yl)morpholine
CID 168920801
3-amino-N'-(dimethylsulfamoyl)-N-(9-ethyl-6-morpholin-4-ylpurin-2-yl)-3-phenylprop-2-enimidamide
CID 174079835
9-ethyl-N-[(4-methylphenyl)methyl]-6-morpholin-4-ylpurin-2-amine
CID 166396031
3-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]pyrimidin-5-yl]-6-morpholin-4-ylpurin-9-yl]propanoic acid
CID 66909826
N-(4-morpholin-4-ylphenyl)pentanamide
CID 2765048
4-(9-ethyl-2-pyrrolidin-1-ylpurin-6-yl)morpholine
CID 167824678
ethyl 2-[6-(benzylamino)-2-[(2-methylpropan-2-yl)oxycarbonyl-pentylamino]purin-9-yl]acetate;ethyl 2-[6-[benzyl(methyl)amino]-2-[(2-methylpropan-2-yl)oxycarbonyl-pentylamino]purin-9-yl]acetate;2-[6-[ethyl(methyl)amino]-2-[(2-methylpropan-2-yl)oxycarbonyl-pentylamino]purin-9-yl]acetic acid;2-[6-morpholin-4-yl-2-(pentylamino)purin-9-yl]acetic acid
CID 159802793
3-[2-[(4-cyclohexylbenzoyl)amino]-6-morpholin-4-ylpurin-9-yl]-4-ethoxy-4-oxobutanoic acid
CID 67123173
3-methyl-2-[(6-morpholin-4-yl-9-propan-2-ylpurin-2-yl)amino]butan-1-ol
CID 11002554
N-(4-morpholin-4-yl-2,1,3-benzoxadiazol-7-yl)pentanamide
CID 4088765

Frequently Asked Questions

What is the IUPAC name of 2-[6-morpholin-4-yl-2-(pentanoylamino)purin-9-yl]acetic acid?
The IUPAC name of 2-[6-morpholin-4-yl-2-(pentanoylamino)purin-9-yl]acetic acid (CID 53320439) is 2-[6-morpholin-4-yl-2-(pentanoylamino)purin-9-yl]acetic acid.
What is the SMILES notation for 2-[6-morpholin-4-yl-2-(pentanoylamino)purin-9-yl]acetic acid?
The canonical SMILES for 2-[6-morpholin-4-yl-2-(pentanoylamino)purin-9-yl]acetic acid is CCCCC(=O)Nc1nc(N2CCOCC2)c2ncn(CC(=O)O)c2n1.
What is the InChIKey of 2-[6-morpholin-4-yl-2-(pentanoylamino)purin-9-yl]acetic acid?
The InChIKey is PGEYLKYCCKFDHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N6O4/c1-2-3-4-11(23)18-16-19-14(21-5-7-26-8-6-21)13-15(20-16)22(10-17-13)9-12(24)25/h10H,2-9H2,1H3,(H,24,25)(H,18,19,20,23).
What are the key properties of 2-[6-morpholin-4-yl-2-(pentanoylamino)purin-9-yl]acetic acid?
2-[6-morpholin-4-yl-2-(pentanoylamino)purin-9-yl]acetic acid has a molecular weight of 362.39 g/mol, XLogP of 0.88, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-morpholin-4-yl-2-(pentanoylamino)purin-9-yl]acetic acid is sourced from PubChem (CID 53320439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).