2-[6-[(8-methyl-1,5-dioxospiro[2H-imidazo[1,5-a]pyridine-3,1'-cyclohexane]-6-yl)amino]purin-9-yl]acetic acid

C20H21N7O4 — CID 135259067

IUPAC2-[6-[(8-methyl-1,5-dioxospiro[2H-imidazo[1,5-a]pyridine-3,1'-cyclohexane]-6-yl)amino]purin-9-yl]acetic acid
SMILESCc1cc(Nc2ncnc3c2ncn3CC(=O)O)c(=O)n2c1C(=O)NC21CCCCC1
InChIInChI=1S/C20H21N7O4/c1-11-7-12(19(31)27-15(11)18(30)25-20(27)5-3-2-4-6-20)24-16-14-17(22-9-21-16)26(10-23-14)8-13(28)29/h7,9-10H,2-6,8H2,1H3,(H,25,30)(H,28,29)(H,21,22,24)
InChIKeyIYAMRTOPVJIACI-UHFFFAOYSA-N
MW423.43 g/mol
LogP1.48
Rot. Bonds4

About 2-[6-[(8-methyl-1,5-dioxospiro[2H-imidazo[1,5-a]pyridine-3,1'-cyclohexane]-6-yl)amino]purin-9-yl]acetic acid

2-[6-[(8-methyl-1,5-dioxospiro[2H-imidazo[1,5-a]pyridine-3,1'-cyclohexane]-6-yl)amino]purin-9-yl]acetic acid (PubChem CID 135259067) has the molecular formula C20H21N7O4 and a molecular weight of 423.43 g/mol. Its IUPAC name is 2-[6-[(8-methyl-1,5-dioxospiro[2H-imidazo[1,5-a]pyridine-3,1'-cyclohexane]-6-yl)amino]purin-9-yl]acetic acid.

Molecular Properties

Compound Name2-[6-[(8-methyl-1,5-dioxospiro[2H-imidazo[1,5-a]pyridine-3,1'-cyclohexane]-6-yl)amino]purin-9-yl]acetic acid
PubChem CID135259067
Molecular FormulaC20H21N7O4
Molecular Weight423.43 g/mol
Exact Mass423.17
IUPAC Name2-[6-[(8-methyl-1,5-dioxospiro[2H-imidazo[1,5-a]pyridine-3,1'-cyclohexane]-6-yl)amino]purin-9-yl]acetic acid
SMILESCc1cc(Nc2ncnc3c2ncn3CC(=O)O)c(=O)n2c1C(=O)NC21CCCCC1
InChIInChI=1S/C20H21N7O4/c1-11-7-12(19(31)27-15(11)18(30)25-20(27)5-3-2-4-6-20)24-16-14-17(22-9-21-16)26(10-23-14)8-13(28)29/h7,9-10H,2-6,8H2,1H3,(H,25,30)(H,28,29)(H,21,22,24)
InChIKeyIYAMRTOPVJIACI-UHFFFAOYSA-N
XLogP1.48
TPSA144.03 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.43
LogP ≤ 51.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[6-[(8-methyl-1,5-dioxospiro[2H-imidazo[1,5-a]pyridine-3,1'-cyclohexane]-6-yl)amino]purin-9-yl]acetic acid?
The IUPAC name of 2-[6-[(8-methyl-1,5-dioxospiro[2H-imidazo[1,5-a]pyridine-3,1'-cyclohexane]-6-yl)amino]purin-9-yl]acetic acid (CID 135259067) is 2-[6-[(8-methyl-1,5-dioxospiro[2H-imidazo[1,5-a]pyridine-3,1'-cyclohexane]-6-yl)amino]purin-9-yl]acetic acid.
What is the SMILES notation for 2-[6-[(8-methyl-1,5-dioxospiro[2H-imidazo[1,5-a]pyridine-3,1'-cyclohexane]-6-yl)amino]purin-9-yl]acetic acid?
The canonical SMILES for 2-[6-[(8-methyl-1,5-dioxospiro[2H-imidazo[1,5-a]pyridine-3,1'-cyclohexane]-6-yl)amino]purin-9-yl]acetic acid is Cc1cc(Nc2ncnc3c2ncn3CC(=O)O)c(=O)n2c1C(=O)NC21CCCCC1.
What is the InChIKey of 2-[6-[(8-methyl-1,5-dioxospiro[2H-imidazo[1,5-a]pyridine-3,1'-cyclohexane]-6-yl)amino]purin-9-yl]acetic acid?
The InChIKey is IYAMRTOPVJIACI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N7O4/c1-11-7-12(19(31)27-15(11)18(30)25-20(27)5-3-2-4-6-20)24-16-14-17(22-9-21-16)26(10-23-14)8-13(28)29/h7,9-10H,2-6,8H2,1H3,(H,25,30)(H,28,29)(H,21,22,24).
What are the key properties of 2-[6-[(8-methyl-1,5-dioxospiro[2H-imidazo[1,5-a]pyridine-3,1'-cyclohexane]-6-yl)amino]purin-9-yl]acetic acid?
2-[6-[(8-methyl-1,5-dioxospiro[2H-imidazo[1,5-a]pyridine-3,1'-cyclohexane]-6-yl)amino]purin-9-yl]acetic acid has a molecular weight of 423.43 g/mol, XLogP of 1.48, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[(8-methyl-1,5-dioxospiro[2H-imidazo[1,5-a]pyridine-3,1'-cyclohexane]-6-yl)amino]purin-9-yl]acetic acid is sourced from PubChem (CID 135259067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).