7-(5-chloropyrimidin-2-yl)-9-[[7-(2-fluoro-4-methylsulfonylphenyl)-5H-pyrrolo[3,2-d]pyrimidin-4-yl]oxy]-3-oxa-7-azabicyclo[3.3.1]nonane

C24H22ClFN6O4S — CID 56591227

IUPAC7-(5-chloropyrimidin-2-yl)-9-[[7-(2-fluoro-4-methylsulfonylphenyl)-5H-pyrrolo[3,2-d]pyrimidin-4-yl]oxy]-3-oxa-7-azabicyclo[3.3.1]nonane
SMILESCS(=O)(=O)c1ccc(-c2c[nH]c3c(OC4C5COCC4CN(c4ncc(Cl)cn4)C5)ncnc23)c(F)c1
InChIInChI=1S/C24H22ClFN6O4S/c1-37(33,34)16-2-3-17(19(26)4-16)18-7-27-21-20(18)30-12-31-23(21)36-22-13-8-32(9-14(22)11-35-10-13)24-28-5-15(25)6-29-24/h2-7,12-14,22,27H,8-11H2,1H3
InChIKeyDQZVMJBPFUKKTO-UHFFFAOYSA-N
MW545.00 g/mol
LogP3.14
Rot. Bonds5

About 7-(5-chloropyrimidin-2-yl)-9-[[7-(2-fluoro-4-methylsulfonylphenyl)-5H-pyrrolo[3,2-d]pyrimidin-4-yl]oxy]-3-oxa-7-azabicyclo[3.3.1]nonane

7-(5-chloropyrimidin-2-yl)-9-[[7-(2-fluoro-4-methylsulfonylphenyl)-5H-pyrrolo[3,2-d]pyrimidin-4-yl]oxy]-3-oxa-7-azabicyclo[3.3.1]nonane (PubChem CID 56591227) has the molecular formula C24H22ClFN6O4S and a molecular weight of 545.00 g/mol. Its IUPAC name is 7-(5-chloropyrimidin-2-yl)-9-[[7-(2-fluoro-4-methylsulfonylphenyl)-5H-pyrrolo[3,2-d]pyrimidin-4-yl]oxy]-3-oxa-7-azabicyclo[3.3.1]nonane.

Molecular Properties

Compound Name7-(5-chloropyrimidin-2-yl)-9-[[7-(2-fluoro-4-methylsulfonylphenyl)-5H-pyrrolo[3,2-d]pyrimidin-4-yl]oxy]-3-oxa-7-azabicyclo[3.3.1]nonane
PubChem CID56591227
Molecular FormulaC24H22ClFN6O4S
Molecular Weight545.00 g/mol
Exact Mass544.11
IUPAC Name7-(5-chloropyrimidin-2-yl)-9-[[7-(2-fluoro-4-methylsulfonylphenyl)-5H-pyrrolo[3,2-d]pyrimidin-4-yl]oxy]-3-oxa-7-azabicyclo[3.3.1]nonane
SMILESCS(=O)(=O)c1ccc(-c2c[nH]c3c(OC4C5COCC4CN(c4ncc(Cl)cn4)C5)ncnc23)c(F)c1
InChIInChI=1S/C24H22ClFN6O4S/c1-37(33,34)16-2-3-17(19(26)4-16)18-7-27-21-20(18)30-12-31-23(21)36-22-13-8-32(9-14(22)11-35-10-13)24-28-5-15(25)6-29-24/h2-7,12-14,22,27H,8-11H2,1H3
InChIKeyDQZVMJBPFUKKTO-UHFFFAOYSA-N
XLogP3.14
TPSA123.19 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.00
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 7-(5-chloropyrimidin-2-yl)-9-[[7-(2-fluoro-4-methylsulfonylphenyl)-5H-pyrrolo[3,2-d]pyrimidin-4-yl]oxy]-3-oxa-7-azabicyclo[3.3.1]nonane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-(5-chloropyrimidin-2-yl)-9-[[7-(2-fluoro-4-methylsulfonylphenyl)-5H-pyrrolo[3,2-d]pyrimidin-4-yl]oxy]-3-oxa-7-azabicyclo[3.3.1]nonane?
The IUPAC name of 7-(5-chloropyrimidin-2-yl)-9-[[7-(2-fluoro-4-methylsulfonylphenyl)-5H-pyrrolo[3,2-d]pyrimidin-4-yl]oxy]-3-oxa-7-azabicyclo[3.3.1]nonane (CID 56591227) is 7-(5-chloropyrimidin-2-yl)-9-[[7-(2-fluoro-4-methylsulfonylphenyl)-5H-pyrrolo[3,2-d]pyrimidin-4-yl]oxy]-3-oxa-7-azabicyclo[3.3.1]nonane.
What is the SMILES notation for 7-(5-chloropyrimidin-2-yl)-9-[[7-(2-fluoro-4-methylsulfonylphenyl)-5H-pyrrolo[3,2-d]pyrimidin-4-yl]oxy]-3-oxa-7-azabicyclo[3.3.1]nonane?
The canonical SMILES for 7-(5-chloropyrimidin-2-yl)-9-[[7-(2-fluoro-4-methylsulfonylphenyl)-5H-pyrrolo[3,2-d]pyrimidin-4-yl]oxy]-3-oxa-7-azabicyclo[3.3.1]nonane is CS(=O)(=O)c1ccc(-c2c[nH]c3c(OC4C5COCC4CN(c4ncc(Cl)cn4)C5)ncnc23)c(F)c1.
What is the InChIKey of 7-(5-chloropyrimidin-2-yl)-9-[[7-(2-fluoro-4-methylsulfonylphenyl)-5H-pyrrolo[3,2-d]pyrimidin-4-yl]oxy]-3-oxa-7-azabicyclo[3.3.1]nonane?
The InChIKey is DQZVMJBPFUKKTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClFN6O4S/c1-37(33,34)16-2-3-17(19(26)4-16)18-7-27-21-20(18)30-12-31-23(21)36-22-13-8-32(9-14(22)11-35-10-13)24-28-5-15(25)6-29-24/h2-7,12-14,22,27H,8-11H2,1H3.
What are the key properties of 7-(5-chloropyrimidin-2-yl)-9-[[7-(2-fluoro-4-methylsulfonylphenyl)-5H-pyrrolo[3,2-d]pyrimidin-4-yl]oxy]-3-oxa-7-azabicyclo[3.3.1]nonane?
7-(5-chloropyrimidin-2-yl)-9-[[7-(2-fluoro-4-methylsulfonylphenyl)-5H-pyrrolo[3,2-d]pyrimidin-4-yl]oxy]-3-oxa-7-azabicyclo[3.3.1]nonane has a molecular weight of 545.00 g/mol, XLogP of 3.14, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(5-chloropyrimidin-2-yl)-9-[[7-(2-fluoro-4-methylsulfonylphenyl)-5H-pyrrolo[3,2-d]pyrimidin-4-yl]oxy]-3-oxa-7-azabicyclo[3.3.1]nonane is sourced from PubChem (CID 56591227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).