2-[4-chloro-5-(2-chlorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]acetic acid

C14H9Cl2N3O2 — CID 87609031

IUPAC2-[4-chloro-5-(2-chlorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]acetic acid
SMILESO=C(O)Cn1cc(-c2ccccc2Cl)c2c(Cl)ncnc21
InChIInChI=1S/C14H9Cl2N3O2/c15-10-4-2-1-3-8(10)9-5-19(6-11(20)21)14-12(9)13(16)17-7-18-14/h1-5,7H,6H2,(H,20,21)
InChIKeyAEHGSIYVDZUPFV-UHFFFAOYSA-N
MW322.15 g/mol
LogP3.49
Rot. Bonds3

About 2-[4-chloro-5-(2-chlorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]acetic acid

2-[4-chloro-5-(2-chlorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]acetic acid (PubChem CID 87609031) has the molecular formula C14H9Cl2N3O2 and a molecular weight of 322.15 g/mol. Its IUPAC name is 2-[4-chloro-5-(2-chlorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]acetic acid.

Molecular Properties

Compound Name2-[4-chloro-5-(2-chlorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]acetic acid
PubChem CID87609031
Molecular FormulaC14H9Cl2N3O2
Molecular Weight322.15 g/mol
Exact Mass321.01
IUPAC Name2-[4-chloro-5-(2-chlorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]acetic acid
SMILESO=C(O)Cn1cc(-c2ccccc2Cl)c2c(Cl)ncnc21
InChIInChI=1S/C14H9Cl2N3O2/c15-10-4-2-1-3-8(10)9-5-19(6-11(20)21)14-12(9)13(16)17-7-18-14/h1-5,7H,6H2,(H,20,21)
InChIKeyAEHGSIYVDZUPFV-UHFFFAOYSA-N
XLogP3.49
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.15
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-5-(2-chlorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]acetic acid?
The IUPAC name of 2-[4-chloro-5-(2-chlorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]acetic acid (CID 87609031) is 2-[4-chloro-5-(2-chlorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]acetic acid.
What is the SMILES notation for 2-[4-chloro-5-(2-chlorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]acetic acid?
The canonical SMILES for 2-[4-chloro-5-(2-chlorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]acetic acid is O=C(O)Cn1cc(-c2ccccc2Cl)c2c(Cl)ncnc21.
What is the InChIKey of 2-[4-chloro-5-(2-chlorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]acetic acid?
The InChIKey is AEHGSIYVDZUPFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9Cl2N3O2/c15-10-4-2-1-3-8(10)9-5-19(6-11(20)21)14-12(9)13(16)17-7-18-14/h1-5,7H,6H2,(H,20,21).
What are the key properties of 2-[4-chloro-5-(2-chlorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]acetic acid?
2-[4-chloro-5-(2-chlorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]acetic acid has a molecular weight of 322.15 g/mol, XLogP of 3.49, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-5-(2-chlorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]acetic acid is sourced from PubChem (CID 87609031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).