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

C17H13ClN4O2 — CID 172914435

IUPAC5-[(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)methyl]-3-(4-methoxyphenyl)-1,2-oxazole
SMILESCOc1ccc(-c2cc(Cn3ccc4c(Cl)ncnc43)on2)cc1
InChIInChI=1S/C17H13ClN4O2/c1-23-12-4-2-11(3-5-12)15-8-13(24-21-15)9-22-7-6-14-16(18)19-10-20-17(14)22/h2-8,10H,9H2,1H3
InChIKeyQVVYZUREWBLNQM-UHFFFAOYSA-N
MW340.77 g/mol
LogP3.80
Rot. Bonds4

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

5-[(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)methyl]-3-(4-methoxyphenyl)-1,2-oxazole (PubChem CID 172914435) has the molecular formula C17H13ClN4O2 and a molecular weight of 340.77 g/mol. Its IUPAC name is 5-[(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)methyl]-3-(4-methoxyphenyl)-1,2-oxazole.

Molecular Properties

Compound Name5-[(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)methyl]-3-(4-methoxyphenyl)-1,2-oxazole
PubChem CID172914435
Molecular FormulaC17H13ClN4O2
Molecular Weight340.77 g/mol
Exact Mass340.07
IUPAC Name5-[(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)methyl]-3-(4-methoxyphenyl)-1,2-oxazole
SMILESCOc1ccc(-c2cc(Cn3ccc4c(Cl)ncnc43)on2)cc1
InChIInChI=1S/C17H13ClN4O2/c1-23-12-4-2-11(3-5-12)15-8-13(24-21-15)9-22-7-6-14-16(18)19-10-20-17(14)22/h2-8,10H,9H2,1H3
InChIKeyQVVYZUREWBLNQM-UHFFFAOYSA-N
XLogP3.80
TPSA65.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.77
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)methyl]-3-(4-methoxyphenyl)-1,2-oxazole?
The IUPAC name of 5-[(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)methyl]-3-(4-methoxyphenyl)-1,2-oxazole (CID 172914435) is 5-[(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)methyl]-3-(4-methoxyphenyl)-1,2-oxazole.
What is the SMILES notation for 5-[(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)methyl]-3-(4-methoxyphenyl)-1,2-oxazole?
The canonical SMILES for 5-[(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)methyl]-3-(4-methoxyphenyl)-1,2-oxazole is COc1ccc(-c2cc(Cn3ccc4c(Cl)ncnc43)on2)cc1.
What is the InChIKey of 5-[(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)methyl]-3-(4-methoxyphenyl)-1,2-oxazole?
The InChIKey is QVVYZUREWBLNQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClN4O2/c1-23-12-4-2-11(3-5-12)15-8-13(24-21-15)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-methoxyphenyl)-1,2-oxazole?
5-[(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)methyl]-3-(4-methoxyphenyl)-1,2-oxazole has a molecular weight of 340.77 g/mol, XLogP of 3.80, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)methyl]-3-(4-methoxyphenyl)-1,2-oxazole is sourced from PubChem (CID 172914435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).