4-[4-[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-1H-1,2,4-triazol-3-yl]phenyl]-7H-pyrrolo[2,3-d]pyrimidine

C22H16N6O2 — CID 117075252

IUPAC4-[4-[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-1H-1,2,4-triazol-3-yl]phenyl]-7H-pyrrolo[2,3-d]pyrimidine
SMILESc1ccc2c(c1)OCC(c1nc(-c3ccc(-c4ncnc5[nH]ccc45)cc3)n[nH]1)O2
InChIInChI=1S/C22H16N6O2/c1-2-4-17-16(3-1)29-11-18(30-17)22-26-20(27-28-22)14-7-5-13(6-8-14)19-15-9-10-23-21(15)25-12-24-19/h1-10,12,18H,11H2,(H,23,24,25)(H,26,27,28)
InChIKeyOZYVBHHRVIHSKK-UHFFFAOYSA-N
MW396.41 g/mol
LogP3.92
Rot. Bonds3

About 4-[4-[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-1H-1,2,4-triazol-3-yl]phenyl]-7H-pyrrolo[2,3-d]pyrimidine

4-[4-[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-1H-1,2,4-triazol-3-yl]phenyl]-7H-pyrrolo[2,3-d]pyrimidine (PubChem CID 117075252) has the molecular formula C22H16N6O2 and a molecular weight of 396.41 g/mol. Its IUPAC name is 4-[4-[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-1H-1,2,4-triazol-3-yl]phenyl]-7H-pyrrolo[2,3-d]pyrimidine.

Molecular Properties

Compound Name4-[4-[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-1H-1,2,4-triazol-3-yl]phenyl]-7H-pyrrolo[2,3-d]pyrimidine
PubChem CID117075252
Molecular FormulaC22H16N6O2
Molecular Weight396.41 g/mol
Exact Mass396.13
IUPAC Name4-[4-[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-1H-1,2,4-triazol-3-yl]phenyl]-7H-pyrrolo[2,3-d]pyrimidine
SMILESc1ccc2c(c1)OCC(c1nc(-c3ccc(-c4ncnc5[nH]ccc45)cc3)n[nH]1)O2
InChIInChI=1S/C22H16N6O2/c1-2-4-17-16(3-1)29-11-18(30-17)22-26-20(27-28-22)14-7-5-13(6-8-14)19-15-9-10-23-21(15)25-12-24-19/h1-10,12,18H,11H2,(H,23,24,25)(H,26,27,28)
InChIKeyOZYVBHHRVIHSKK-UHFFFAOYSA-N
XLogP3.92
TPSA101.60 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.41
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-1H-1,2,4-triazol-3-yl]phenyl]-7H-pyrrolo[2,3-d]pyrimidine?
The IUPAC name of 4-[4-[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-1H-1,2,4-triazol-3-yl]phenyl]-7H-pyrrolo[2,3-d]pyrimidine (CID 117075252) is 4-[4-[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-1H-1,2,4-triazol-3-yl]phenyl]-7H-pyrrolo[2,3-d]pyrimidine.
What is the SMILES notation for 4-[4-[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-1H-1,2,4-triazol-3-yl]phenyl]-7H-pyrrolo[2,3-d]pyrimidine?
The canonical SMILES for 4-[4-[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-1H-1,2,4-triazol-3-yl]phenyl]-7H-pyrrolo[2,3-d]pyrimidine is c1ccc2c(c1)OCC(c1nc(-c3ccc(-c4ncnc5[nH]ccc45)cc3)n[nH]1)O2.
What is the InChIKey of 4-[4-[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-1H-1,2,4-triazol-3-yl]phenyl]-7H-pyrrolo[2,3-d]pyrimidine?
The InChIKey is OZYVBHHRVIHSKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16N6O2/c1-2-4-17-16(3-1)29-11-18(30-17)22-26-20(27-28-22)14-7-5-13(6-8-14)19-15-9-10-23-21(15)25-12-24-19/h1-10,12,18H,11H2,(H,23,24,25)(H,26,27,28).
What are the key properties of 4-[4-[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-1H-1,2,4-triazol-3-yl]phenyl]-7H-pyrrolo[2,3-d]pyrimidine?
4-[4-[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-1H-1,2,4-triazol-3-yl]phenyl]-7H-pyrrolo[2,3-d]pyrimidine has a molecular weight of 396.41 g/mol, XLogP of 3.92, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-1H-1,2,4-triazol-3-yl]phenyl]-7H-pyrrolo[2,3-d]pyrimidine is sourced from PubChem (CID 117075252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).