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

C11H11ClF2N4O3 — CID 167956548

IUPAC2-[2-chloro-4-[2-(difluoromethoxy)ethylamino]pyrrolo[2,3-d]pyrimidin-7-yl]acetic acid
SMILESO=C(O)Cn1ccc2c(NCCOC(F)F)nc(Cl)nc21
InChIInChI=1S/C11H11ClF2N4O3/c12-10-16-8(15-2-4-21-11(13)14)6-1-3-18(5-7(19)20)9(6)17-10/h1,3,11H,2,4-5H2,(H,19,20)(H,15,16,17)
InChIKeyKDTLSHIUTLAUDJ-UHFFFAOYSA-N
MW320.68 g/mol
LogP1.82
Rot. Bonds7

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

2-[2-chloro-4-[2-(difluoromethoxy)ethylamino]pyrrolo[2,3-d]pyrimidin-7-yl]acetic acid (PubChem CID 167956548) has the molecular formula C11H11ClF2N4O3 and a molecular weight of 320.68 g/mol. Its IUPAC name is 2-[2-chloro-4-[2-(difluoromethoxy)ethylamino]pyrrolo[2,3-d]pyrimidin-7-yl]acetic acid.

Molecular Properties

Compound Name2-[2-chloro-4-[2-(difluoromethoxy)ethylamino]pyrrolo[2,3-d]pyrimidin-7-yl]acetic acid
PubChem CID167956548
Molecular FormulaC11H11ClF2N4O3
Molecular Weight320.68 g/mol
Exact Mass320.05
IUPAC Name2-[2-chloro-4-[2-(difluoromethoxy)ethylamino]pyrrolo[2,3-d]pyrimidin-7-yl]acetic acid
SMILESO=C(O)Cn1ccc2c(NCCOC(F)F)nc(Cl)nc21
InChIInChI=1S/C11H11ClF2N4O3/c12-10-16-8(15-2-4-21-11(13)14)6-1-3-18(5-7(19)20)9(6)17-10/h1,3,11H,2,4-5H2,(H,19,20)(H,15,16,17)
InChIKeyKDTLSHIUTLAUDJ-UHFFFAOYSA-N
XLogP1.82
TPSA89.27 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.68
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-[2-chloro-4-[2-(difluoromethoxy)ethylamino]pyrrolo[2,3-d]pyrimidin-7-yl]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[2-chloro-4-[2-(difluoromethoxy)ethylamino]pyrrolo[2,3-d]pyrimidin-7-yl]acetic acid?
The IUPAC name of 2-[2-chloro-4-[2-(difluoromethoxy)ethylamino]pyrrolo[2,3-d]pyrimidin-7-yl]acetic acid (CID 167956548) is 2-[2-chloro-4-[2-(difluoromethoxy)ethylamino]pyrrolo[2,3-d]pyrimidin-7-yl]acetic acid.
What is the SMILES notation for 2-[2-chloro-4-[2-(difluoromethoxy)ethylamino]pyrrolo[2,3-d]pyrimidin-7-yl]acetic acid?
The canonical SMILES for 2-[2-chloro-4-[2-(difluoromethoxy)ethylamino]pyrrolo[2,3-d]pyrimidin-7-yl]acetic acid is O=C(O)Cn1ccc2c(NCCOC(F)F)nc(Cl)nc21.
What is the InChIKey of 2-[2-chloro-4-[2-(difluoromethoxy)ethylamino]pyrrolo[2,3-d]pyrimidin-7-yl]acetic acid?
The InChIKey is KDTLSHIUTLAUDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClF2N4O3/c12-10-16-8(15-2-4-21-11(13)14)6-1-3-18(5-7(19)20)9(6)17-10/h1,3,11H,2,4-5H2,(H,19,20)(H,15,16,17).
What are the key properties of 2-[2-chloro-4-[2-(difluoromethoxy)ethylamino]pyrrolo[2,3-d]pyrimidin-7-yl]acetic acid?
2-[2-chloro-4-[2-(difluoromethoxy)ethylamino]pyrrolo[2,3-d]pyrimidin-7-yl]acetic acid has a molecular weight of 320.68 g/mol, XLogP of 1.82, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-chloro-4-[2-(difluoromethoxy)ethylamino]pyrrolo[2,3-d]pyrimidin-7-yl]acetic acid is sourced from PubChem (CID 167956548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).