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

C20H17N7O — CID 155558038

IUPAC5-methyl-3-phenyl-4-[[4-(pyrrolo[2,3-d]pyrimidin-7-ylmethyl)triazol-1-yl]methyl]-1,2-oxazole
SMILESCc1onc(-c2ccccc2)c1Cn1cc(Cn2ccc3cncnc32)nn1
InChIInChI=1S/C20H17N7O/c1-14-18(19(24-28-14)15-5-3-2-4-6-15)12-27-11-17(23-25-27)10-26-8-7-16-9-21-13-22-20(16)26/h2-9,11,13H,10,12H2,1H3
InChIKeyFIFFTWNEBAXANB-UHFFFAOYSA-N
MW371.40 g/mol
LogP3.08
Rot. Bonds5

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

5-methyl-3-phenyl-4-[[4-(pyrrolo[2,3-d]pyrimidin-7-ylmethyl)triazol-1-yl]methyl]-1,2-oxazole (PubChem CID 155558038) has the molecular formula C20H17N7O and a molecular weight of 371.40 g/mol. Its IUPAC name is 5-methyl-3-phenyl-4-[[4-(pyrrolo[2,3-d]pyrimidin-7-ylmethyl)triazol-1-yl]methyl]-1,2-oxazole.

Molecular Properties

Compound Name5-methyl-3-phenyl-4-[[4-(pyrrolo[2,3-d]pyrimidin-7-ylmethyl)triazol-1-yl]methyl]-1,2-oxazole
PubChem CID155558038
Molecular FormulaC20H17N7O
Molecular Weight371.40 g/mol
Exact Mass371.15
IUPAC Name5-methyl-3-phenyl-4-[[4-(pyrrolo[2,3-d]pyrimidin-7-ylmethyl)triazol-1-yl]methyl]-1,2-oxazole
SMILESCc1onc(-c2ccccc2)c1Cn1cc(Cn2ccc3cncnc32)nn1
InChIInChI=1S/C20H17N7O/c1-14-18(19(24-28-14)15-5-3-2-4-6-15)12-27-11-17(23-25-27)10-26-8-7-16-9-21-13-22-20(16)26/h2-9,11,13H,10,12H2,1H3
InChIKeyFIFFTWNEBAXANB-UHFFFAOYSA-N
XLogP3.08
TPSA87.45 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.40
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-3-phenyl-4-[[4-(pyrrolo[2,3-d]pyrimidin-7-ylmethyl)triazol-1-yl]methyl]-1,2-oxazole?
The IUPAC name of 5-methyl-3-phenyl-4-[[4-(pyrrolo[2,3-d]pyrimidin-7-ylmethyl)triazol-1-yl]methyl]-1,2-oxazole (CID 155558038) is 5-methyl-3-phenyl-4-[[4-(pyrrolo[2,3-d]pyrimidin-7-ylmethyl)triazol-1-yl]methyl]-1,2-oxazole.
What is the SMILES notation for 5-methyl-3-phenyl-4-[[4-(pyrrolo[2,3-d]pyrimidin-7-ylmethyl)triazol-1-yl]methyl]-1,2-oxazole?
The canonical SMILES for 5-methyl-3-phenyl-4-[[4-(pyrrolo[2,3-d]pyrimidin-7-ylmethyl)triazol-1-yl]methyl]-1,2-oxazole is Cc1onc(-c2ccccc2)c1Cn1cc(Cn2ccc3cncnc32)nn1.
What is the InChIKey of 5-methyl-3-phenyl-4-[[4-(pyrrolo[2,3-d]pyrimidin-7-ylmethyl)triazol-1-yl]methyl]-1,2-oxazole?
The InChIKey is FIFFTWNEBAXANB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N7O/c1-14-18(19(24-28-14)15-5-3-2-4-6-15)12-27-11-17(23-25-27)10-26-8-7-16-9-21-13-22-20(16)26/h2-9,11,13H,10,12H2,1H3.
What are the key properties of 5-methyl-3-phenyl-4-[[4-(pyrrolo[2,3-d]pyrimidin-7-ylmethyl)triazol-1-yl]methyl]-1,2-oxazole?
5-methyl-3-phenyl-4-[[4-(pyrrolo[2,3-d]pyrimidin-7-ylmethyl)triazol-1-yl]methyl]-1,2-oxazole has a molecular weight of 371.40 g/mol, XLogP of 3.08, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-3-phenyl-4-[[4-(pyrrolo[2,3-d]pyrimidin-7-ylmethyl)triazol-1-yl]methyl]-1,2-oxazole is sourced from PubChem (CID 155558038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).