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

C21H15N5O2 — CID 58164077

IUPAC4-[2-(2,3-dihydro-1,4-benzodioxin-3-yl)-3H-benzimidazol-5-yl]-7H-pyrrolo[2,3-d]pyrimidine
SMILESc1ccc2c(c1)OCC(c1nc3ccc(-c4ncnc5[nH]ccc45)cc3[nH]1)O2
InChIInChI=1S/C21H15N5O2/c1-2-4-17-16(3-1)27-10-18(28-17)21-25-14-6-5-12(9-15(14)26-21)19-13-7-8-22-20(13)24-11-23-19/h1-9,11,18H,10H2,(H,25,26)(H,22,23,24)
InChIKeyOVELVKNMJYQQGP-UHFFFAOYSA-N
MW369.38 g/mol
LogP4.01
Rot. Bonds2

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

4-[2-(2,3-dihydro-1,4-benzodioxin-3-yl)-3H-benzimidazol-5-yl]-7H-pyrrolo[2,3-d]pyrimidine (PubChem CID 58164077) has the molecular formula C21H15N5O2 and a molecular weight of 369.38 g/mol. Its IUPAC name is 4-[2-(2,3-dihydro-1,4-benzodioxin-3-yl)-3H-benzimidazol-5-yl]-7H-pyrrolo[2,3-d]pyrimidine.

Molecular Properties

Compound Name4-[2-(2,3-dihydro-1,4-benzodioxin-3-yl)-3H-benzimidazol-5-yl]-7H-pyrrolo[2,3-d]pyrimidine
PubChem CID58164077
Molecular FormulaC21H15N5O2
Molecular Weight369.38 g/mol
Exact Mass369.12
IUPAC Name4-[2-(2,3-dihydro-1,4-benzodioxin-3-yl)-3H-benzimidazol-5-yl]-7H-pyrrolo[2,3-d]pyrimidine
SMILESc1ccc2c(c1)OCC(c1nc3ccc(-c4ncnc5[nH]ccc45)cc3[nH]1)O2
InChIInChI=1S/C21H15N5O2/c1-2-4-17-16(3-1)27-10-18(28-17)21-25-14-6-5-12(9-15(14)26-21)19-13-7-8-22-20(13)24-11-23-19/h1-9,11,18H,10H2,(H,25,26)(H,22,23,24)
InChIKeyOVELVKNMJYQQGP-UHFFFAOYSA-N
XLogP4.01
TPSA88.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.38
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(2,3-dihydro-1,4-benzodioxin-3-yl)-3H-benzimidazol-5-yl]-7H-pyrrolo[2,3-d]pyrimidine?
The IUPAC name of 4-[2-(2,3-dihydro-1,4-benzodioxin-3-yl)-3H-benzimidazol-5-yl]-7H-pyrrolo[2,3-d]pyrimidine (CID 58164077) is 4-[2-(2,3-dihydro-1,4-benzodioxin-3-yl)-3H-benzimidazol-5-yl]-7H-pyrrolo[2,3-d]pyrimidine.
What is the SMILES notation for 4-[2-(2,3-dihydro-1,4-benzodioxin-3-yl)-3H-benzimidazol-5-yl]-7H-pyrrolo[2,3-d]pyrimidine?
The canonical SMILES for 4-[2-(2,3-dihydro-1,4-benzodioxin-3-yl)-3H-benzimidazol-5-yl]-7H-pyrrolo[2,3-d]pyrimidine is c1ccc2c(c1)OCC(c1nc3ccc(-c4ncnc5[nH]ccc45)cc3[nH]1)O2.
What is the InChIKey of 4-[2-(2,3-dihydro-1,4-benzodioxin-3-yl)-3H-benzimidazol-5-yl]-7H-pyrrolo[2,3-d]pyrimidine?
The InChIKey is OVELVKNMJYQQGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15N5O2/c1-2-4-17-16(3-1)27-10-18(28-17)21-25-14-6-5-12(9-15(14)26-21)19-13-7-8-22-20(13)24-11-23-19/h1-9,11,18H,10H2,(H,25,26)(H,22,23,24).
What are the key properties of 4-[2-(2,3-dihydro-1,4-benzodioxin-3-yl)-3H-benzimidazol-5-yl]-7H-pyrrolo[2,3-d]pyrimidine?
4-[2-(2,3-dihydro-1,4-benzodioxin-3-yl)-3H-benzimidazol-5-yl]-7H-pyrrolo[2,3-d]pyrimidine has a molecular weight of 369.38 g/mol, XLogP of 4.01, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2,3-dihydro-1,4-benzodioxin-3-yl)-3H-benzimidazol-5-yl]-7H-pyrrolo[2,3-d]pyrimidine is sourced from PubChem (CID 58164077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).