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

C52H61ClF2N10O8S2 — CID 157439068

IUPAC2-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
SMILESCCCc1cnc(Cl)nc1.CCCc1cnc(N2CC3COCC(C2)C3COc2ncc(-c3ccc(S(C)(=O)=O)cc3F)cn2)nc1.CS(=O)(=O)c1ccc(-c2cnc(OCC3C4CNCC3COC4)nc2)c(F)c1
InChIInChI=1S/C26H30FN5O4S.C19H22FN3O4S.C7H9ClN2/c1-3-4-17-8-28-25(29-9-17)32-12-19-14-35-15-20(13-32)23(19)16-36-26-30-10-18(11-31-26)22-6-5-21(7-24(22)27)37(2,33)34;1-28(24,25)15-2-3-16(18(20)4-15)12-7-22-19(23-8-12)27-11-17-13-5-21-6-14(17)10-26-9-13;1-2-3-6-4-9-7(8)10-5-6/h5-11,19-20,23H,3-4,12-16H2,1-2H3;2-4,7-8,13-14,17,21H,5-6,9-11H2,1H3;4-5H,2-3H2,1H3
InChIKeyBRLKKDFDUPBFQA-UHFFFAOYSA-N
MW1091.70 g/mol
LogP6.84
Rot. Bonds15

About 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

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 (PubChem CID 157439068) has the molecular formula C52H61ClF2N10O8S2 and a molecular weight of 1091.70 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-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
PubChem CID157439068
Molecular FormulaC52H61ClF2N10O8S2
Molecular Weight1091.70 g/mol
Exact Mass1090.38
IUPAC Name2-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
SMILESCCCc1cnc(Cl)nc1.CCCc1cnc(N2CC3COCC(C2)C3COc2ncc(-c3ccc(S(C)(=O)=O)cc3F)cn2)nc1.CS(=O)(=O)c1ccc(-c2cnc(OCC3C4CNCC3COC4)nc2)c(F)c1
InChIInChI=1S/C26H30FN5O4S.C19H22FN3O4S.C7H9ClN2/c1-3-4-17-8-28-25(29-9-17)32-12-19-14-35-15-20(13-32)23(19)16-36-26-30-10-18(11-31-26)22-6-5-21(7-24(22)27)37(2,33)34;1-28(24,25)15-2-3-16(18(20)4-15)12-7-22-19(23-8-12)27-11-17-13-5-21-6-14(17)10-26-9-13;1-2-3-6-4-9-7(8)10-5-6/h5-11,19-20,23H,3-4,12-16H2,1-2H3;2-4,7-8,13-14,17,21H,5-6,9-11H2,1H3;4-5H,2-3H2,1H3
InChIKeyBRLKKDFDUPBFQA-UHFFFAOYSA-N
XLogP6.84
TPSA223.59 Ų
H-Bond Donors1
H-Bond Acceptors18
Rotatable Bonds15
Heavy Atoms75
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001091.70
LogP ≤ 56.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1018

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
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
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
2-[3-[[4-(4-methylsulfonylphenyl)phenoxy]methyl]azetidin-1-yl]-5-propylpyrimidine
CID 71556526
(1R,5S)-6-[[2,5-difluoro-4-(4-methylsulfonylphenyl)phenoxy]methyl]-3-(5-ethylpyrimidin-2-yl)-3-azabicyclo[3.1.0]hexane
CID 66837575
5-ethyl-2-[4-[4-(2-fluoro-4-methylsulfonylphenyl)phenoxy]piperidin-1-yl]pyrimidine
CID 46200061
4-[4-[3-fluoro-4-[[1-(5-propylpyrimidin-2-yl)azetidin-3-yl]methoxy]phenyl]phenyl]sulfonylmorpholine
CID 142712803
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-4-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]oxy-7-(2-fluoro-4-methylsulfonylphenyl)pyrrolo[3,2-d]pyrimidine
CID 57414870
6-[[3,5-difluoro-4-(4-methylsulfonylphenyl)phenoxy]methyl]-3-(5-ethylpyrimidin-2-yl)-3-azabicyclo[3.1.0]hex-1(6)-ene
CID 123424515
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
6-(4-methylsulfonylphenyl)-2-[(3R)-1-(5-propylpyrimidin-2-yl)pyrrolidin-3-yl]oxy-1,3-benzothiazole
CID 71275500

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCc1cnc(Cl)nc1.CCCc1cnc(N2CC3COCC(C2)C3COc2ncc(-c3ccc(S(C)(=O)=O)cc3F)cn2)nc1.CS(=O)(=O)c1ccc(-c2cnc(OCC3C4CNCC3COC4)nc2)c(F)c1.
What is the InChIKey of 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?
The InChIKey is BRLKKDFDUPBFQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30FN5O4S.C19H22FN3O4S.C7H9ClN2/c1-3-4-17-8-28-25(29-9-17)32-12-19-14-35-15-20(13-32)23(19)16-36-26-30-10-18(11-31-26)22-6-5-21(7-24(22)27)37(2,33)34;1-28(24,25)15-2-3-16(18(20)4-15)12-7-22-19(23-8-12)27-11-17-13-5-21-6-14(17)10-26-9-13;1-2-3-6-4-9-7(8)10-5-6/h5-11,19-20,23H,3-4,12-16H2,1-2H3;2-4,7-8,13-14,17,21H,5-6,9-11H2,1H3;4-5H,2-3H2,1H3.
What are the key properties of 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?
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 has a molecular weight of 1091.70 g/mol, XLogP of 6.84, 15 rotatable bonds, 1 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 157439068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).