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

C17H13ClN4O — CID 172914417

IUPAC5-[(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)methyl]-3-(4-methylphenyl)-1,2-oxazole
SMILESCc1ccc(-c2cc(Cn3ccc4c(Cl)ncnc43)on2)cc1
InChIInChI=1S/C17H13ClN4O/c1-11-2-4-12(5-3-11)15-8-13(23-21-15)9-22-7-6-14-16(18)19-10-20-17(14)22/h2-8,10H,9H2,1H3
InChIKeyFXOJTRDYKXJFDL-UHFFFAOYSA-N
MW324.77 g/mol
LogP4.10
Rot. Bonds3

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

5-[(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)methyl]-3-(4-methylphenyl)-1,2-oxazole (PubChem CID 172914417) has the molecular formula C17H13ClN4O and a molecular weight of 324.77 g/mol. Its IUPAC name is 5-[(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)methyl]-3-(4-methylphenyl)-1,2-oxazole.

Molecular Properties

Compound Name5-[(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)methyl]-3-(4-methylphenyl)-1,2-oxazole
PubChem CID172914417
Molecular FormulaC17H13ClN4O
Molecular Weight324.77 g/mol
Exact Mass324.08
IUPAC Name5-[(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)methyl]-3-(4-methylphenyl)-1,2-oxazole
SMILESCc1ccc(-c2cc(Cn3ccc4c(Cl)ncnc43)on2)cc1
InChIInChI=1S/C17H13ClN4O/c1-11-2-4-12(5-3-11)15-8-13(23-21-15)9-22-7-6-14-16(18)19-10-20-17(14)22/h2-8,10H,9H2,1H3
InChIKeyFXOJTRDYKXJFDL-UHFFFAOYSA-N
XLogP4.10
TPSA56.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.77
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

7-Ethyl-2-(3-phenyl-5-isoxazolyl)imidazo[1,2-a]pyridine
CID 2812530
6-Methyl-2-(3-phenyl-5-isoxazolyl)imidazo[1,2-a]pyridine
CID 2813808
N-tert-butyl-2-(4-(3,5-dimethylisoxazol-4-yl)phenyl)imidazo[1,2-a]pyrimidin-3-amine
CID 117841270
4-[2-(4-Chlorophenyl)pyrimidin-4-yl]-5-methyl-3-phenyl-1,2-oxazole
CID 2745722
2-[4-(3,5-Dimethyl-4-isoxazolyl)phenyl]-imidazo[1,2-a]pyridin-3-amine
CID 117834619
6-Chloro-N-(1,1-dimethylethyl)-2-[4-(3,5-dimethyl-4-isoxazolyl)phenyl]imidazo[1,2-a]pyridin-3-amine
CID 117841259
N-tert-butyl-2-[4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]imidazo[1,2-c]pyrimidin-3-amine
CID 117841268
US11603374, Example 4
CID 139331161
US11603374, Example 2
CID 139331206
US11603374, Example 3
CID 139331236
3-(4-Chlorophenyl)-5-[[2-(2,3-difluorophenyl)imidazo[4,5-c]pyridin-5-yl]methyl]isoxazole
CID 15986473
N-benzyl-6-chloro-2-[4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]imidazo[1,2-a]pyridin-3-amine
CID 117833991

Frequently Asked Questions

What is the IUPAC name of 5-[(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)methyl]-3-(4-methylphenyl)-1,2-oxazole?
The IUPAC name of 5-[(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)methyl]-3-(4-methylphenyl)-1,2-oxazole (CID 172914417) is 5-[(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)methyl]-3-(4-methylphenyl)-1,2-oxazole.
What is the SMILES notation for 5-[(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)methyl]-3-(4-methylphenyl)-1,2-oxazole?
The canonical SMILES for 5-[(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)methyl]-3-(4-methylphenyl)-1,2-oxazole is Cc1ccc(-c2cc(Cn3ccc4c(Cl)ncnc43)on2)cc1.
What is the InChIKey of 5-[(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)methyl]-3-(4-methylphenyl)-1,2-oxazole?
The InChIKey is FXOJTRDYKXJFDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClN4O/c1-11-2-4-12(5-3-11)15-8-13(23-21-15)9-22-7-6-14-16(18)19-10-20-17(14)22/h2-8,10H,9H2,1H3.
What are the key properties of 5-[(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)methyl]-3-(4-methylphenyl)-1,2-oxazole?
5-[(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)methyl]-3-(4-methylphenyl)-1,2-oxazole has a molecular weight of 324.77 g/mol, XLogP of 4.10, 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-(4-methylphenyl)-1,2-oxazole is sourced from PubChem (CID 172914417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).