8-chloro-4-(5-methyl-2,5-diazabicyclo[2.2.2]octan-2-yl)-[1]benzofuro[3,2-d]pyrimidine

C17H17ClN4O — CID 11566111

IUPAC8-chloro-4-(5-methyl-2,5-diazabicyclo[2.2.2]octan-2-yl)-[1]benzofuro[3,2-d]pyrimidine
SMILESCN1CC2CCC1CN2c1ncnc2c1oc1ccc(Cl)cc12
InChIInChI=1S/C17H17ClN4O/c1-21-7-12-4-3-11(21)8-22(12)17-16-15(19-9-20-17)13-6-10(18)2-5-14(13)23-16/h2,5-6,9,11-12H,3-4,7-8H2,1H3
InChIKeyQQHWGWGTSDXWSQ-UHFFFAOYSA-N
MW328.80 g/mol
LogP3.31
Rot. Bonds1

About 8-chloro-4-(5-methyl-2,5-diazabicyclo[2.2.2]octan-2-yl)-[1]benzofuro[3,2-d]pyrimidine

8-chloro-4-(5-methyl-2,5-diazabicyclo[2.2.2]octan-2-yl)-[1]benzofuro[3,2-d]pyrimidine (PubChem CID 11566111) has the molecular formula C17H17ClN4O and a molecular weight of 328.80 g/mol. Its IUPAC name is 8-chloro-4-(5-methyl-2,5-diazabicyclo[2.2.2]octan-2-yl)-[1]benzofuro[3,2-d]pyrimidine.

Molecular Properties

Compound Name8-chloro-4-(5-methyl-2,5-diazabicyclo[2.2.2]octan-2-yl)-[1]benzofuro[3,2-d]pyrimidine
PubChem CID11566111
Molecular FormulaC17H17ClN4O
Molecular Weight328.80 g/mol
Exact Mass328.11
IUPAC Name8-chloro-4-(5-methyl-2,5-diazabicyclo[2.2.2]octan-2-yl)-[1]benzofuro[3,2-d]pyrimidine
SMILESCN1CC2CCC1CN2c1ncnc2c1oc1ccc(Cl)cc12
InChIInChI=1S/C17H17ClN4O/c1-21-7-12-4-3-11(21)8-22(12)17-16-15(19-9-20-17)13-6-10(18)2-5-14(13)23-16/h2,5-6,9,11-12H,3-4,7-8H2,1H3
InChIKeyQQHWGWGTSDXWSQ-UHFFFAOYSA-N
XLogP3.31
TPSA45.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.80
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 8-chloro-4-(5-methyl-2,5-diazabicyclo[2.2.2]octan-2-yl)-[1]benzofuro[3,2-d]pyrimidine with MolForge

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Related Compounds

6-Chloro-8-oxa-3,5-diazatricyclo[7.4.0.0,2,7]trideca-1(9),2(7),3,5,10,12-hexaene
CID 609295
(R)-8-chloro-4-(3-(methylamino)pyrrolidin-1-yl)benzofuro[3,2-d]pyrimidin-2-amine
CID 16718567
8-Chloro-4-(4-methyl-piperazin-1-yl)-benzo[4,5]furo[3,2-d]pyrimidin-2-ylamine
CID 23653543
8-Chloro-4-[3-(methylamino)pyrrolidin-1-yl]-[1]benzofuro[3,2-d]pyrimidin-2-amine
CID 24826766
4-(4-Methylpiperazin-1-yl)-8-(trifluoromethyl)-[1]benzofuro[3,2-d]pyrimidin-2-amine
CID 57399746
4-Chloro-2-methylbenzofuro[3,2-d]pyrimidine
CID 603361
2-Methyl-4-morpholino[1]benzofuro[3,2-d]pyrimidine
CID 656347
4-(4-Methyl-1-piperazinyl)benzofuro[3,2-d]pyrimidine
CID 2306318
4-(4-Methylpiperazin-1-yl)-2-phenyl[1]benzofuro[3,2-d]pyrimidine
CID 661358
4-[4-(2-Methoxyphenyl)piperazin-1-yl][1]benzofuro[3,2-d]pyrimidine
CID 664216
4-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]-[1]benzofuro[3,2-d]pyrimidine
CID 2012115
2-methyl-N-(3-morpholinopropyl)benzofuro[3,2-d]pyrimidin-4-amine hydrochloride
CID 6602794

Frequently Asked Questions

What is the IUPAC name of 8-chloro-4-(5-methyl-2,5-diazabicyclo[2.2.2]octan-2-yl)-[1]benzofuro[3,2-d]pyrimidine?
The IUPAC name of 8-chloro-4-(5-methyl-2,5-diazabicyclo[2.2.2]octan-2-yl)-[1]benzofuro[3,2-d]pyrimidine (CID 11566111) is 8-chloro-4-(5-methyl-2,5-diazabicyclo[2.2.2]octan-2-yl)-[1]benzofuro[3,2-d]pyrimidine.
What is the SMILES notation for 8-chloro-4-(5-methyl-2,5-diazabicyclo[2.2.2]octan-2-yl)-[1]benzofuro[3,2-d]pyrimidine?
The canonical SMILES for 8-chloro-4-(5-methyl-2,5-diazabicyclo[2.2.2]octan-2-yl)-[1]benzofuro[3,2-d]pyrimidine is CN1CC2CCC1CN2c1ncnc2c1oc1ccc(Cl)cc12.
What is the InChIKey of 8-chloro-4-(5-methyl-2,5-diazabicyclo[2.2.2]octan-2-yl)-[1]benzofuro[3,2-d]pyrimidine?
The InChIKey is QQHWGWGTSDXWSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClN4O/c1-21-7-12-4-3-11(21)8-22(12)17-16-15(19-9-20-17)13-6-10(18)2-5-14(13)23-16/h2,5-6,9,11-12H,3-4,7-8H2,1H3.
What are the key properties of 8-chloro-4-(5-methyl-2,5-diazabicyclo[2.2.2]octan-2-yl)-[1]benzofuro[3,2-d]pyrimidine?
8-chloro-4-(5-methyl-2,5-diazabicyclo[2.2.2]octan-2-yl)-[1]benzofuro[3,2-d]pyrimidine has a molecular weight of 328.80 g/mol, XLogP of 3.31, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-4-(5-methyl-2,5-diazabicyclo[2.2.2]octan-2-yl)-[1]benzofuro[3,2-d]pyrimidine is sourced from PubChem (CID 11566111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).