4-[3-chloro-4-[9-[(3-chlorophenyl)methyl]-6-(1-methylcyclopropyl)oxypurin-8-yl]phenoxy]-2-methylbutanoic acid

C27H26Cl2N4O4 — CID 171791899

IUPAC4-[3-chloro-4-[9-[(3-chlorophenyl)methyl]-6-(1-methylcyclopropyl)oxypurin-8-yl]phenoxy]-2-methylbutanoic acid
SMILESCC(CCOc1ccc(-c2nc3c(OC4(C)CC4)ncnc3n2Cc2cccc(Cl)c2)c(Cl)c1)C(=O)O
InChIInChI=1S/C27H26Cl2N4O4/c1-16(26(34)35)8-11-36-19-6-7-20(21(29)13-19)23-32-22-24(30-15-31-25(22)37-27(2)9-10-27)33(23)14-17-4-3-5-18(28)12-17/h3-7,12-13,15-16H,8-11,14H2,1-2H3,(H,34,35)
InChIKeyMJRGOUWCHXQWPB-UHFFFAOYSA-N
MW541.44 g/mol
LogP6.27
Rot. Bonds10

About 4-[3-chloro-4-[9-[(3-chlorophenyl)methyl]-6-(1-methylcyclopropyl)oxypurin-8-yl]phenoxy]-2-methylbutanoic acid

4-[3-chloro-4-[9-[(3-chlorophenyl)methyl]-6-(1-methylcyclopropyl)oxypurin-8-yl]phenoxy]-2-methylbutanoic acid (PubChem CID 171791899) has the molecular formula C27H26Cl2N4O4 and a molecular weight of 541.44 g/mol. Its IUPAC name is 4-[3-chloro-4-[9-[(3-chlorophenyl)methyl]-6-(1-methylcyclopropyl)oxypurin-8-yl]phenoxy]-2-methylbutanoic acid.

Molecular Properties

Compound Name4-[3-chloro-4-[9-[(3-chlorophenyl)methyl]-6-(1-methylcyclopropyl)oxypurin-8-yl]phenoxy]-2-methylbutanoic acid
PubChem CID171791899
Molecular FormulaC27H26Cl2N4O4
Molecular Weight541.44 g/mol
Exact Mass540.13
IUPAC Name4-[3-chloro-4-[9-[(3-chlorophenyl)methyl]-6-(1-methylcyclopropyl)oxypurin-8-yl]phenoxy]-2-methylbutanoic acid
SMILESCC(CCOc1ccc(-c2nc3c(OC4(C)CC4)ncnc3n2Cc2cccc(Cl)c2)c(Cl)c1)C(=O)O
InChIInChI=1S/C27H26Cl2N4O4/c1-16(26(34)35)8-11-36-19-6-7-20(21(29)13-19)23-32-22-24(30-15-31-25(22)37-27(2)9-10-27)33(23)14-17-4-3-5-18(28)12-17/h3-7,12-13,15-16H,8-11,14H2,1-2H3,(H,34,35)
InChIKeyMJRGOUWCHXQWPB-UHFFFAOYSA-N
XLogP6.27
TPSA99.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.44
LogP ≤ 56.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[3-chloro-4-[9-[(3-chlorophenyl)methyl]-6-(1-methylcyclopropyl)oxypurin-8-yl]phenoxy]-2-methylbutanoic acid?
The IUPAC name of 4-[3-chloro-4-[9-[(3-chlorophenyl)methyl]-6-(1-methylcyclopropyl)oxypurin-8-yl]phenoxy]-2-methylbutanoic acid (CID 171791899) is 4-[3-chloro-4-[9-[(3-chlorophenyl)methyl]-6-(1-methylcyclopropyl)oxypurin-8-yl]phenoxy]-2-methylbutanoic acid.
What is the SMILES notation for 4-[3-chloro-4-[9-[(3-chlorophenyl)methyl]-6-(1-methylcyclopropyl)oxypurin-8-yl]phenoxy]-2-methylbutanoic acid?
The canonical SMILES for 4-[3-chloro-4-[9-[(3-chlorophenyl)methyl]-6-(1-methylcyclopropyl)oxypurin-8-yl]phenoxy]-2-methylbutanoic acid is CC(CCOc1ccc(-c2nc3c(OC4(C)CC4)ncnc3n2Cc2cccc(Cl)c2)c(Cl)c1)C(=O)O.
What is the InChIKey of 4-[3-chloro-4-[9-[(3-chlorophenyl)methyl]-6-(1-methylcyclopropyl)oxypurin-8-yl]phenoxy]-2-methylbutanoic acid?
The InChIKey is MJRGOUWCHXQWPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26Cl2N4O4/c1-16(26(34)35)8-11-36-19-6-7-20(21(29)13-19)23-32-22-24(30-15-31-25(22)37-27(2)9-10-27)33(23)14-17-4-3-5-18(28)12-17/h3-7,12-13,15-16H,8-11,14H2,1-2H3,(H,34,35).
What are the key properties of 4-[3-chloro-4-[9-[(3-chlorophenyl)methyl]-6-(1-methylcyclopropyl)oxypurin-8-yl]phenoxy]-2-methylbutanoic acid?
4-[3-chloro-4-[9-[(3-chlorophenyl)methyl]-6-(1-methylcyclopropyl)oxypurin-8-yl]phenoxy]-2-methylbutanoic acid has a molecular weight of 541.44 g/mol, XLogP of 6.27, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-chloro-4-[9-[(3-chlorophenyl)methyl]-6-(1-methylcyclopropyl)oxypurin-8-yl]phenoxy]-2-methylbutanoic acid is sourced from PubChem (CID 171791899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).