8-chloro-4-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)-[1]benzofuro[3,2-d]pyrimidine

C17H17ClN4O — CID 11638468

IUPAC8-chloro-4-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)-[1]benzofuro[3,2-d]pyrimidine
SMILESCN1C2CCC1CN(c1ncnc3c1oc1ccc(Cl)cc13)C2
InChIInChI=1S/C17H17ClN4O/c1-21-11-3-4-12(21)8-22(7-11)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
InChIKeyUHSBYBSNAGJIDG-UHFFFAOYSA-N
MW328.80 g/mol
LogP3.31
Rot. Bonds1

About 8-chloro-4-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)-[1]benzofuro[3,2-d]pyrimidine

8-chloro-4-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)-[1]benzofuro[3,2-d]pyrimidine (PubChem CID 11638468) has the molecular formula C17H17ClN4O and a molecular weight of 328.80 g/mol. Its IUPAC name is 8-chloro-4-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)-[1]benzofuro[3,2-d]pyrimidine.

Molecular Properties

Compound Name8-chloro-4-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)-[1]benzofuro[3,2-d]pyrimidine
PubChem CID11638468
Molecular FormulaC17H17ClN4O
Molecular Weight328.80 g/mol
Exact Mass328.11
IUPAC Name8-chloro-4-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)-[1]benzofuro[3,2-d]pyrimidine
SMILESCN1C2CCC1CN(c1ncnc3c1oc1ccc(Cl)cc13)C2
InChIInChI=1S/C17H17ClN4O/c1-21-11-3-4-12(21)8-22(7-11)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
InChIKeyUHSBYBSNAGJIDG-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

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Frequently Asked Questions

What is the IUPAC name of 8-chloro-4-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)-[1]benzofuro[3,2-d]pyrimidine?
The IUPAC name of 8-chloro-4-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)-[1]benzofuro[3,2-d]pyrimidine (CID 11638468) is 8-chloro-4-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)-[1]benzofuro[3,2-d]pyrimidine.
What is the SMILES notation for 8-chloro-4-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)-[1]benzofuro[3,2-d]pyrimidine?
The canonical SMILES for 8-chloro-4-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)-[1]benzofuro[3,2-d]pyrimidine is CN1C2CCC1CN(c1ncnc3c1oc1ccc(Cl)cc13)C2.
What is the InChIKey of 8-chloro-4-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)-[1]benzofuro[3,2-d]pyrimidine?
The InChIKey is UHSBYBSNAGJIDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClN4O/c1-21-11-3-4-12(21)8-22(7-11)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-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)-[1]benzofuro[3,2-d]pyrimidine?
8-chloro-4-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-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-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)-[1]benzofuro[3,2-d]pyrimidine is sourced from PubChem (CID 11638468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).