3-[[3-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]pyrrolidine-1-carbonyl]amino]propanoic acid

C20H25N9O3 — CID 123934887

IUPAC3-[[3-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]pyrrolidine-1-carbonyl]amino]propanoic acid
SMILESCCn1c(-c2cnc(C)nc2)nc2c(NC3CCN(C(=O)NCCC(=O)O)C3)ncnc21
InChIInChI=1S/C20H25N9O3/c1-3-29-18(13-8-22-12(2)23-9-13)27-16-17(24-11-25-19(16)29)26-14-5-7-28(10-14)20(32)21-6-4-15(30)31/h8-9,11,14H,3-7,10H2,1-2H3,(H,21,32)(H,30,31)(H,24,25,26)
InChIKeyZZYCLUJXJWRDDN-UHFFFAOYSA-N
MW439.48 g/mol
LogP1.28
Rot. Bonds7

About 3-[[3-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]pyrrolidine-1-carbonyl]amino]propanoic acid

3-[[3-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]pyrrolidine-1-carbonyl]amino]propanoic acid (PubChem CID 123934887) has the molecular formula C20H25N9O3 and a molecular weight of 439.48 g/mol. Its IUPAC name is 3-[[3-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]pyrrolidine-1-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[3-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]pyrrolidine-1-carbonyl]amino]propanoic acid
PubChem CID123934887
Molecular FormulaC20H25N9O3
Molecular Weight439.48 g/mol
Exact Mass439.21
IUPAC Name3-[[3-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]pyrrolidine-1-carbonyl]amino]propanoic acid
SMILESCCn1c(-c2cnc(C)nc2)nc2c(NC3CCN(C(=O)NCCC(=O)O)C3)ncnc21
InChIInChI=1S/C20H25N9O3/c1-3-29-18(13-8-22-12(2)23-9-13)27-16-17(24-11-25-19(16)29)26-14-5-7-28(10-14)20(32)21-6-4-15(30)31/h8-9,11,14H,3-7,10H2,1-2H3,(H,21,32)(H,30,31)(H,24,25,26)
InChIKeyZZYCLUJXJWRDDN-UHFFFAOYSA-N
XLogP1.28
TPSA151.05 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.48
LogP ≤ 51.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-[[3-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]pyrrolidine-1-carbonyl]amino]propanoic acid?
The IUPAC name of 3-[[3-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]pyrrolidine-1-carbonyl]amino]propanoic acid (CID 123934887) is 3-[[3-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]pyrrolidine-1-carbonyl]amino]propanoic acid.
What is the SMILES notation for 3-[[3-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]pyrrolidine-1-carbonyl]amino]propanoic acid?
The canonical SMILES for 3-[[3-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]pyrrolidine-1-carbonyl]amino]propanoic acid is CCn1c(-c2cnc(C)nc2)nc2c(NC3CCN(C(=O)NCCC(=O)O)C3)ncnc21.
What is the InChIKey of 3-[[3-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]pyrrolidine-1-carbonyl]amino]propanoic acid?
The InChIKey is ZZYCLUJXJWRDDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N9O3/c1-3-29-18(13-8-22-12(2)23-9-13)27-16-17(24-11-25-19(16)29)26-14-5-7-28(10-14)20(32)21-6-4-15(30)31/h8-9,11,14H,3-7,10H2,1-2H3,(H,21,32)(H,30,31)(H,24,25,26).
What are the key properties of 3-[[3-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]pyrrolidine-1-carbonyl]amino]propanoic acid?
3-[[3-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]pyrrolidine-1-carbonyl]amino]propanoic acid has a molecular weight of 439.48 g/mol, XLogP of 1.28, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]pyrrolidine-1-carbonyl]amino]propanoic acid is sourced from PubChem (CID 123934887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).