9-[[5-(2-fluoro-4-methylsulfonylphenyl)-1-methyl-2H-pyrimidin-2-yl]oxymethyl]-7-(5-propylpyrimidin-2-yl)-3-oxa-7-azabicyclo[3.3.1]nonane

C27H34FN5O4S — CID 123498922

IUPAC9-[[5-(2-fluoro-4-methylsulfonylphenyl)-1-methyl-2H-pyrimidin-2-yl]oxymethyl]-7-(5-propylpyrimidin-2-yl)-3-oxa-7-azabicyclo[3.3.1]nonane
SMILESCCCc1cnc(N2CC3COCC(C2)C3COC2N=CC(c3ccc(S(C)(=O)=O)cc3F)=CN2C)nc1
InChIInChI=1S/C27H34FN5O4S/c1-4-5-18-9-29-26(30-10-18)33-13-20-15-36-16-21(14-33)24(20)17-37-27-31-11-19(12-32(27)2)23-7-6-22(8-25(23)28)38(3,34)35/h6-12,20-21,24,27H,4-5,13-17H2,1-3H3
InChIKeyFTCNYMJFAGPPPX-UHFFFAOYSA-N
MW543.67 g/mol
LogP3.03
Rot. Bonds8

About 9-[[5-(2-fluoro-4-methylsulfonylphenyl)-1-methyl-2H-pyrimidin-2-yl]oxymethyl]-7-(5-propylpyrimidin-2-yl)-3-oxa-7-azabicyclo[3.3.1]nonane

9-[[5-(2-fluoro-4-methylsulfonylphenyl)-1-methyl-2H-pyrimidin-2-yl]oxymethyl]-7-(5-propylpyrimidin-2-yl)-3-oxa-7-azabicyclo[3.3.1]nonane (PubChem CID 123498922) has the molecular formula C27H34FN5O4S and a molecular weight of 543.67 g/mol. Its IUPAC name is 9-[[5-(2-fluoro-4-methylsulfonylphenyl)-1-methyl-2H-pyrimidin-2-yl]oxymethyl]-7-(5-propylpyrimidin-2-yl)-3-oxa-7-azabicyclo[3.3.1]nonane.

Molecular Properties

Compound Name9-[[5-(2-fluoro-4-methylsulfonylphenyl)-1-methyl-2H-pyrimidin-2-yl]oxymethyl]-7-(5-propylpyrimidin-2-yl)-3-oxa-7-azabicyclo[3.3.1]nonane
PubChem CID123498922
Molecular FormulaC27H34FN5O4S
Molecular Weight543.67 g/mol
Exact Mass543.23
IUPAC Name9-[[5-(2-fluoro-4-methylsulfonylphenyl)-1-methyl-2H-pyrimidin-2-yl]oxymethyl]-7-(5-propylpyrimidin-2-yl)-3-oxa-7-azabicyclo[3.3.1]nonane
SMILESCCCc1cnc(N2CC3COCC(C2)C3COC2N=CC(c3ccc(S(C)(=O)=O)cc3F)=CN2C)nc1
InChIInChI=1S/C27H34FN5O4S/c1-4-5-18-9-29-26(30-10-18)33-13-20-15-36-16-21(14-33)24(20)17-37-27-31-11-19(12-32(27)2)23-7-6-22(8-25(23)28)38(3,34)35/h6-12,20-21,24,27H,4-5,13-17H2,1-3H3
InChIKeyFTCNYMJFAGPPPX-UHFFFAOYSA-N
XLogP3.03
TPSA97.22 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.67
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 9-[[5-(2-fluoro-4-methylsulfonylphenyl)-1-methyl-2H-pyrimidin-2-yl]oxymethyl]-7-(5-propylpyrimidin-2-yl)-3-oxa-7-azabicyclo[3.3.1]nonane with MolForge

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Related Compounds

2-chloro-5-propylpyrimidine;9-[[5-(2-fluoro-4-methylsulfonylphenyl)pyrimidin-2-yl]oxymethyl]-3-oxa-7-azabicyclo[3.3.1]nonane;9-[[5-(2-fluoro-4-methylsulfonylphenyl)pyrimidin-2-yl]oxymethyl]-7-(5-propylpyrimidin-2-yl)-3-oxa-7-azabicyclo[3.3.1]nonane
CID 157439068
2-[3-[[4-(4-methylsulfonylphenyl)phenoxy]methyl]azetidin-1-yl]-5-propylpyrimidine
CID 71556526
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
4-[4-[3-fluoro-4-[[1-(5-propylpyrimidin-2-yl)azetidin-3-yl]methoxy]phenyl]phenyl]sulfonylmorpholine
CID 142712803
7-(5-chloropyrimidin-2-yl)-9-[7-(2-fluoro-4-methylsulfonylphenyl)thieno[3,2-d]pyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane
CID 56591477
(1R,5S)-6-[[2,5-difluoro-4-(4-methylsulfonylphenyl)phenoxy]methyl]-3-(5-ethylpyrimidin-2-yl)-3-azabicyclo[3.1.0]hexane
CID 66837575
6-(2-fluoro-4-methylsulfonylphenyl)-2-[(1S)-1-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]ethoxy]imidazo[2,1-b][1,3,4]thiadiazole
CID 131984585
5-ethyl-2-[4-[4-(2-fluoro-4-methylsulfonylphenyl)phenoxy]piperidin-1-yl]pyrimidine
CID 46200061
5-ethyl-4-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]oxy-7-(2-fluoro-4-methylsulfonylphenyl)pyrrolo[3,2-d]pyrimidine
CID 57414870
5-fluoro-N-(2-fluoro-4-isocyanophenyl)-6-[[7-(5-propylpyrimidin-2-yl)-3-oxa-7-azabicyclo[3.3.1]nonan-9-yl]oxy]pyrimidin-4-amine
CID 88567479
(1S,5R)-9-methyl-7-(5-propylpyrimidin-2-yl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one
CID 135109463
(3aR,5R,6R,7aS)-2-(5-propylpyrimidin-2-yl)-6-pyrrolidin-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
CID 172661496

Frequently Asked Questions

What is the IUPAC name of 9-[[5-(2-fluoro-4-methylsulfonylphenyl)-1-methyl-2H-pyrimidin-2-yl]oxymethyl]-7-(5-propylpyrimidin-2-yl)-3-oxa-7-azabicyclo[3.3.1]nonane?
The IUPAC name of 9-[[5-(2-fluoro-4-methylsulfonylphenyl)-1-methyl-2H-pyrimidin-2-yl]oxymethyl]-7-(5-propylpyrimidin-2-yl)-3-oxa-7-azabicyclo[3.3.1]nonane (CID 123498922) is 9-[[5-(2-fluoro-4-methylsulfonylphenyl)-1-methyl-2H-pyrimidin-2-yl]oxymethyl]-7-(5-propylpyrimidin-2-yl)-3-oxa-7-azabicyclo[3.3.1]nonane.
What is the SMILES notation for 9-[[5-(2-fluoro-4-methylsulfonylphenyl)-1-methyl-2H-pyrimidin-2-yl]oxymethyl]-7-(5-propylpyrimidin-2-yl)-3-oxa-7-azabicyclo[3.3.1]nonane?
The canonical SMILES for 9-[[5-(2-fluoro-4-methylsulfonylphenyl)-1-methyl-2H-pyrimidin-2-yl]oxymethyl]-7-(5-propylpyrimidin-2-yl)-3-oxa-7-azabicyclo[3.3.1]nonane is CCCc1cnc(N2CC3COCC(C2)C3COC2N=CC(c3ccc(S(C)(=O)=O)cc3F)=CN2C)nc1.
What is the InChIKey of 9-[[5-(2-fluoro-4-methylsulfonylphenyl)-1-methyl-2H-pyrimidin-2-yl]oxymethyl]-7-(5-propylpyrimidin-2-yl)-3-oxa-7-azabicyclo[3.3.1]nonane?
The InChIKey is FTCNYMJFAGPPPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34FN5O4S/c1-4-5-18-9-29-26(30-10-18)33-13-20-15-36-16-21(14-33)24(20)17-37-27-31-11-19(12-32(27)2)23-7-6-22(8-25(23)28)38(3,34)35/h6-12,20-21,24,27H,4-5,13-17H2,1-3H3.
What are the key properties of 9-[[5-(2-fluoro-4-methylsulfonylphenyl)-1-methyl-2H-pyrimidin-2-yl]oxymethyl]-7-(5-propylpyrimidin-2-yl)-3-oxa-7-azabicyclo[3.3.1]nonane?
9-[[5-(2-fluoro-4-methylsulfonylphenyl)-1-methyl-2H-pyrimidin-2-yl]oxymethyl]-7-(5-propylpyrimidin-2-yl)-3-oxa-7-azabicyclo[3.3.1]nonane has a molecular weight of 543.67 g/mol, XLogP of 3.03, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[[5-(2-fluoro-4-methylsulfonylphenyl)-1-methyl-2H-pyrimidin-2-yl]oxymethyl]-7-(5-propylpyrimidin-2-yl)-3-oxa-7-azabicyclo[3.3.1]nonane is sourced from PubChem (CID 123498922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).