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

C16H15ClN4O — CID 59830140

IUPAC8-chloro-4-(2,5-diazabicyclo[2.2.2]octan-2-yl)-[1]benzofuro[3,2-d]pyrimidine
SMILESClc1ccc2oc3c(N4CC5CCC4CN5)ncnc3c2c1
InChIInChI=1S/C16H15ClN4O/c17-9-1-4-13-12(5-9)14-15(22-13)16(20-8-19-14)21-7-10-2-3-11(21)6-18-10/h1,4-5,8,10-11,18H,2-3,6-7H2
InChIKeyMTNYYADSVKXNAN-UHFFFAOYSA-N
MW314.78 g/mol
LogP2.97
Rot. Bonds1

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

8-chloro-4-(2,5-diazabicyclo[2.2.2]octan-2-yl)-[1]benzofuro[3,2-d]pyrimidine (PubChem CID 59830140) has the molecular formula C16H15ClN4O and a molecular weight of 314.78 g/mol. Its IUPAC name is 8-chloro-4-(2,5-diazabicyclo[2.2.2]octan-2-yl)-[1]benzofuro[3,2-d]pyrimidine.

Molecular Properties

Compound Name8-chloro-4-(2,5-diazabicyclo[2.2.2]octan-2-yl)-[1]benzofuro[3,2-d]pyrimidine
PubChem CID59830140
Molecular FormulaC16H15ClN4O
Molecular Weight314.78 g/mol
Exact Mass314.09
IUPAC Name8-chloro-4-(2,5-diazabicyclo[2.2.2]octan-2-yl)-[1]benzofuro[3,2-d]pyrimidine
SMILESClc1ccc2oc3c(N4CC5CCC4CN5)ncnc3c2c1
InChIInChI=1S/C16H15ClN4O/c17-9-1-4-13-12(5-9)14-15(22-13)16(20-8-19-14)21-7-10-2-3-11(21)6-18-10/h1,4-5,8,10-11,18H,2-3,6-7H2
InChIKeyMTNYYADSVKXNAN-UHFFFAOYSA-N
XLogP2.97
TPSA54.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.78
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Related Compounds

8-chloro-4-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)-[1]benzofuro[3,2-d]pyrimidine
CID 11638468
8-chloro-4-[(3R)-3-methylpiperazin-1-yl]-[1]benzofuro[3,2-d]pyrimidine
CID 141392137
8-chloro-4-(3-methylazetidin-1-yl)-[1]benzofuro[3,2-d]pyrimidine
CID 71201273
2-[[8-chloro-4-[(4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[1]benzofuro[3,2-d]pyrimidin-2-yl]amino]ethanol
CID 58023038
8-chloro-4-[(4R)-1,3-diazabicyclo[2.2.1]heptan-3-yl]-[1]benzofuro[3,2-d]pyrimidin-2-amine
CID 67456350
4-[(1S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-8-methoxy-[1]benzofuro[3,2-d]pyrimidin-2-amine;sulfane
CID 158952679
[(3R)-1-(7-chloro-[1]benzofuro[3,2-d]pyrimidin-4-yl)pyrrolidin-3-yl]methanamine
CID 69107873
4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-[1]benzofuro[3,2-d]pyrimidin-2-amine
CID 53476352
8-chloro-4-[(4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[1]benzofuro[3,2-d]pyrimidin-2-amine;sulfane
CID 160815149
8-chloro-4-[(4R)-5-methyl-2,5-diazabicyclo[2.2.0]hexan-2-yl]-[1]benzofuro[3,2-d]pyrimidin-2-amine
CID 70988518
[1-(8-chloro-[1]benzofuro[3,2-d]pyrimidin-4-yl)-4-fluoropyrrolidin-3-yl] N-tert-butyl-N-methylcarbamate
CID 91262559
tert-butyl N-[1-(8-chloro-[1]benzofuro[3,2-d]pyrimidin-4-yl)-4-fluoropyrrolidin-3-yl]-N-methylcarbamate
CID 59825240

Frequently Asked Questions

What is the IUPAC name of 8-chloro-4-(2,5-diazabicyclo[2.2.2]octan-2-yl)-[1]benzofuro[3,2-d]pyrimidine?
The IUPAC name of 8-chloro-4-(2,5-diazabicyclo[2.2.2]octan-2-yl)-[1]benzofuro[3,2-d]pyrimidine (CID 59830140) is 8-chloro-4-(2,5-diazabicyclo[2.2.2]octan-2-yl)-[1]benzofuro[3,2-d]pyrimidine.
What is the SMILES notation for 8-chloro-4-(2,5-diazabicyclo[2.2.2]octan-2-yl)-[1]benzofuro[3,2-d]pyrimidine?
The canonical SMILES for 8-chloro-4-(2,5-diazabicyclo[2.2.2]octan-2-yl)-[1]benzofuro[3,2-d]pyrimidine is Clc1ccc2oc3c(N4CC5CCC4CN5)ncnc3c2c1.
What is the InChIKey of 8-chloro-4-(2,5-diazabicyclo[2.2.2]octan-2-yl)-[1]benzofuro[3,2-d]pyrimidine?
The InChIKey is MTNYYADSVKXNAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClN4O/c17-9-1-4-13-12(5-9)14-15(22-13)16(20-8-19-14)21-7-10-2-3-11(21)6-18-10/h1,4-5,8,10-11,18H,2-3,6-7H2.
What are the key properties of 8-chloro-4-(2,5-diazabicyclo[2.2.2]octan-2-yl)-[1]benzofuro[3,2-d]pyrimidine?
8-chloro-4-(2,5-diazabicyclo[2.2.2]octan-2-yl)-[1]benzofuro[3,2-d]pyrimidine has a molecular weight of 314.78 g/mol, XLogP of 2.97, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-4-(2,5-diazabicyclo[2.2.2]octan-2-yl)-[1]benzofuro[3,2-d]pyrimidine is sourced from PubChem (CID 59830140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).