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

C16H11ClN4O — CID 172914414

IUPAC5-[(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)methyl]-3-phenyl-1,2-oxazole
SMILESClc1ncnc2c1ccn2Cc1cc(-c2ccccc2)no1
InChIInChI=1S/C16H11ClN4O/c17-15-13-6-7-21(16(13)19-10-18-15)9-12-8-14(20-22-12)11-4-2-1-3-5-11/h1-8,10H,9H2
InChIKeyYGKVDHACLROARO-UHFFFAOYSA-N
MW310.74 g/mol
LogP3.79
Rot. Bonds3

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

5-[(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)methyl]-3-phenyl-1,2-oxazole (PubChem CID 172914414) has the molecular formula C16H11ClN4O and a molecular weight of 310.74 g/mol. Its IUPAC name is 5-[(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)methyl]-3-phenyl-1,2-oxazole.

Molecular Properties

Compound Name5-[(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)methyl]-3-phenyl-1,2-oxazole
PubChem CID172914414
Molecular FormulaC16H11ClN4O
Molecular Weight310.74 g/mol
Exact Mass310.06
IUPAC Name5-[(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)methyl]-3-phenyl-1,2-oxazole
SMILESClc1ncnc2c1ccn2Cc1cc(-c2ccccc2)no1
InChIInChI=1S/C16H11ClN4O/c17-15-13-6-7-21(16(13)19-10-18-15)9-12-8-14(20-22-12)11-4-2-1-3-5-11/h1-8,10H,9H2
InChIKeyYGKVDHACLROARO-UHFFFAOYSA-N
XLogP3.79
TPSA56.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.74
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)methyl]-3-phenyl-1,2-oxazole?
The IUPAC name of 5-[(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)methyl]-3-phenyl-1,2-oxazole (CID 172914414) is 5-[(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)methyl]-3-phenyl-1,2-oxazole.
What is the SMILES notation for 5-[(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)methyl]-3-phenyl-1,2-oxazole?
The canonical SMILES for 5-[(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)methyl]-3-phenyl-1,2-oxazole is Clc1ncnc2c1ccn2Cc1cc(-c2ccccc2)no1.
What is the InChIKey of 5-[(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)methyl]-3-phenyl-1,2-oxazole?
The InChIKey is YGKVDHACLROARO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11ClN4O/c17-15-13-6-7-21(16(13)19-10-18-15)9-12-8-14(20-22-12)11-4-2-1-3-5-11/h1-8,10H,9H2.
What are the key properties of 5-[(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)methyl]-3-phenyl-1,2-oxazole?
5-[(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)methyl]-3-phenyl-1,2-oxazole has a molecular weight of 310.74 g/mol, XLogP of 3.79, 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-phenyl-1,2-oxazole is sourced from PubChem (CID 172914414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).