5-[(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)methyl]-3-(3-fluorophenyl)-1,2-oxazole

C16H10ClFN4O — CID 172914419

IUPAC5-[(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)methyl]-3-(3-fluorophenyl)-1,2-oxazole
SMILESFc1cccc(-c2cc(Cn3ccc4c(Cl)ncnc43)on2)c1
InChIInChI=1S/C16H10ClFN4O/c17-15-13-4-5-22(16(13)20-9-19-15)8-12-7-14(21-23-12)10-2-1-3-11(18)6-10/h1-7,9H,8H2
InChIKeyHRSIIJFVIXOKNV-UHFFFAOYSA-N
MW328.73 g/mol
LogP3.93
Rot. Bonds3

About 5-[(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)methyl]-3-(3-fluorophenyl)-1,2-oxazole

5-[(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)methyl]-3-(3-fluorophenyl)-1,2-oxazole (PubChem CID 172914419) has the molecular formula C16H10ClFN4O and a molecular weight of 328.73 g/mol. Its IUPAC name is 5-[(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)methyl]-3-(3-fluorophenyl)-1,2-oxazole.

Molecular Properties

Compound Name5-[(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)methyl]-3-(3-fluorophenyl)-1,2-oxazole
PubChem CID172914419
Molecular FormulaC16H10ClFN4O
Molecular Weight328.73 g/mol
Exact Mass328.05
IUPAC Name5-[(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)methyl]-3-(3-fluorophenyl)-1,2-oxazole
SMILESFc1cccc(-c2cc(Cn3ccc4c(Cl)ncnc43)on2)c1
InChIInChI=1S/C16H10ClFN4O/c17-15-13-4-5-22(16(13)20-9-19-15)8-12-7-14(21-23-12)10-2-1-3-11(18)6-10/h1-7,9H,8H2
InChIKeyHRSIIJFVIXOKNV-UHFFFAOYSA-N
XLogP3.93
TPSA56.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.73
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 5-[(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)methyl]-3-(3-fluorophenyl)-1,2-oxazole 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 5-[(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)methyl]-3-(3-fluorophenyl)-1,2-oxazole?
The IUPAC name of 5-[(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)methyl]-3-(3-fluorophenyl)-1,2-oxazole (CID 172914419) is 5-[(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)methyl]-3-(3-fluorophenyl)-1,2-oxazole.
What is the SMILES notation for 5-[(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)methyl]-3-(3-fluorophenyl)-1,2-oxazole?
The canonical SMILES for 5-[(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)methyl]-3-(3-fluorophenyl)-1,2-oxazole is Fc1cccc(-c2cc(Cn3ccc4c(Cl)ncnc43)on2)c1.
What is the InChIKey of 5-[(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)methyl]-3-(3-fluorophenyl)-1,2-oxazole?
The InChIKey is HRSIIJFVIXOKNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10ClFN4O/c17-15-13-4-5-22(16(13)20-9-19-15)8-12-7-14(21-23-12)10-2-1-3-11(18)6-10/h1-7,9H,8H2.
What are the key properties of 5-[(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)methyl]-3-(3-fluorophenyl)-1,2-oxazole?
5-[(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)methyl]-3-(3-fluorophenyl)-1,2-oxazole has a molecular weight of 328.73 g/mol, XLogP of 3.93, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)methyl]-3-(3-fluorophenyl)-1,2-oxazole is sourced from PubChem (CID 172914419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).