4-fluoro-8-[6-(4-methylsulfonylpiperazin-1-yl)pyrimidin-4-yl]-3-propan-2-yloxy-7-azabicyclo[4.2.0]octa-1,3,5,7-tetraene

C19H22FN5O3S — CID 123740662

IUPAC4-fluoro-8-[6-(4-methylsulfonylpiperazin-1-yl)pyrimidin-4-yl]-3-propan-2-yloxy-7-azabicyclo[4.2.0]octa-1,3,5,7-tetraene
SMILESCC(C)Oc1cc2c(cc1F)N=C2c1cc(N2CCN(S(C)(=O)=O)CC2)ncn1
InChIInChI=1S/C19H22FN5O3S/c1-12(2)28-17-8-13-15(9-14(17)20)23-19(13)16-10-18(22-11-21-16)24-4-6-25(7-5-24)29(3,26)27/h8-12H,4-7H2,1-3H3
InChIKeyWEIFEGZJNFCVJZ-UHFFFAOYSA-N
MW419.48 g/mol
LogP1.97
Rot. Bonds5

About 4-fluoro-8-[6-(4-methylsulfonylpiperazin-1-yl)pyrimidin-4-yl]-3-propan-2-yloxy-7-azabicyclo[4.2.0]octa-1,3,5,7-tetraene

4-fluoro-8-[6-(4-methylsulfonylpiperazin-1-yl)pyrimidin-4-yl]-3-propan-2-yloxy-7-azabicyclo[4.2.0]octa-1,3,5,7-tetraene (PubChem CID 123740662) has the molecular formula C19H22FN5O3S and a molecular weight of 419.48 g/mol. Its IUPAC name is 4-fluoro-8-[6-(4-methylsulfonylpiperazin-1-yl)pyrimidin-4-yl]-3-propan-2-yloxy-7-azabicyclo[4.2.0]octa-1,3,5,7-tetraene.

Molecular Properties

Compound Name4-fluoro-8-[6-(4-methylsulfonylpiperazin-1-yl)pyrimidin-4-yl]-3-propan-2-yloxy-7-azabicyclo[4.2.0]octa-1,3,5,7-tetraene
PubChem CID123740662
Molecular FormulaC19H22FN5O3S
Molecular Weight419.48 g/mol
Exact Mass419.14
IUPAC Name4-fluoro-8-[6-(4-methylsulfonylpiperazin-1-yl)pyrimidin-4-yl]-3-propan-2-yloxy-7-azabicyclo[4.2.0]octa-1,3,5,7-tetraene
SMILESCC(C)Oc1cc2c(cc1F)N=C2c1cc(N2CCN(S(C)(=O)=O)CC2)ncn1
InChIInChI=1S/C19H22FN5O3S/c1-12(2)28-17-8-13-15(9-14(17)20)23-19(13)16-10-18(22-11-21-16)24-4-6-25(7-5-24)29(3,26)27/h8-12H,4-7H2,1-3H3
InChIKeyWEIFEGZJNFCVJZ-UHFFFAOYSA-N
XLogP1.97
TPSA87.99 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.48
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 4-fluoro-8-[6-(4-methylsulfonylpiperazin-1-yl)pyrimidin-4-yl]-3-propan-2-yloxy-7-azabicyclo[4.2.0]octa-1,3,5,7-tetraene with MolForge

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Related Compounds

4-(4-Ethoxyphenyl)-2-[4-(2,3,4,5,6-pentafluorobenzenesulfonyl)piperazin-1-YL]pyrimidine
CID 46082164
4-[4-(4-Ethoxybenzenesulfonyl)piperazin-1-YL]-6-(4-fluorophenyl)pyrimidine
CID 53071472
4-[4-(4-Ethoxybenzenesulfonyl)piperazin-1-YL]-6-(3-fluorophenyl)pyrimidine
CID 53071504
4-[4-(4-Fluorobenzenesulfonyl)piperazin-1-YL]-6-(4-methoxyphenyl)pyrimidine
CID 53071506
4-[4-(2,5-Difluorobenzenesulfonyl)piperazin-1-YL]-6-(4-methoxyphenyl)pyrimidine
CID 53071521
4-[4-(4-Fluorobenzenesulfonyl)piperazin-1-YL]-6-(3-methoxyphenyl)pyrimidine
CID 53071542
4-[4-(2,5-Difluorobenzenesulfonyl)piperazin-1-YL]-6-(3-methoxyphenyl)pyrimidine
CID 53071561
N-methylsulfonyl-N-[2-(trifluoromethyl)-4-[1-[5-(trifluoromethyl)pyridin-2-yl]piperidin-4-yl]oxyphenyl]methanesulfonamide
CID 23159143
6-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-5-[(E)-3-(4-methylsulfonylpiperazin-1-yl)propoxyiminomethyl]pyrimidin-4-amine
CID 44512177
4-[2-[2-(7-Fluoro-4-methylquinazolin-6-yl)oxyethoxy]ethyl]morpholine
CID 57674755
N-[[4-[[6-(4-fluoro-2-propan-2-yloxyphenyl)pyrimidin-4-yl]amino]phenyl]methyl]methanesulfonamide
CID 67252226
N-[[3-[[6-(4-fluoro-2-propan-2-yloxyphenyl)pyrimidin-4-yl]amino]phenyl]methyl]methanesulfonamide
CID 67252441

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-8-[6-(4-methylsulfonylpiperazin-1-yl)pyrimidin-4-yl]-3-propan-2-yloxy-7-azabicyclo[4.2.0]octa-1,3,5,7-tetraene?
The IUPAC name of 4-fluoro-8-[6-(4-methylsulfonylpiperazin-1-yl)pyrimidin-4-yl]-3-propan-2-yloxy-7-azabicyclo[4.2.0]octa-1,3,5,7-tetraene (CID 123740662) is 4-fluoro-8-[6-(4-methylsulfonylpiperazin-1-yl)pyrimidin-4-yl]-3-propan-2-yloxy-7-azabicyclo[4.2.0]octa-1,3,5,7-tetraene.
What is the SMILES notation for 4-fluoro-8-[6-(4-methylsulfonylpiperazin-1-yl)pyrimidin-4-yl]-3-propan-2-yloxy-7-azabicyclo[4.2.0]octa-1,3,5,7-tetraene?
The canonical SMILES for 4-fluoro-8-[6-(4-methylsulfonylpiperazin-1-yl)pyrimidin-4-yl]-3-propan-2-yloxy-7-azabicyclo[4.2.0]octa-1,3,5,7-tetraene is CC(C)Oc1cc2c(cc1F)N=C2c1cc(N2CCN(S(C)(=O)=O)CC2)ncn1.
What is the InChIKey of 4-fluoro-8-[6-(4-methylsulfonylpiperazin-1-yl)pyrimidin-4-yl]-3-propan-2-yloxy-7-azabicyclo[4.2.0]octa-1,3,5,7-tetraene?
The InChIKey is WEIFEGZJNFCVJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22FN5O3S/c1-12(2)28-17-8-13-15(9-14(17)20)23-19(13)16-10-18(22-11-21-16)24-4-6-25(7-5-24)29(3,26)27/h8-12H,4-7H2,1-3H3.
What are the key properties of 4-fluoro-8-[6-(4-methylsulfonylpiperazin-1-yl)pyrimidin-4-yl]-3-propan-2-yloxy-7-azabicyclo[4.2.0]octa-1,3,5,7-tetraene?
4-fluoro-8-[6-(4-methylsulfonylpiperazin-1-yl)pyrimidin-4-yl]-3-propan-2-yloxy-7-azabicyclo[4.2.0]octa-1,3,5,7-tetraene has a molecular weight of 419.48 g/mol, XLogP of 1.97, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-8-[6-(4-methylsulfonylpiperazin-1-yl)pyrimidin-4-yl]-3-propan-2-yloxy-7-azabicyclo[4.2.0]octa-1,3,5,7-tetraene is sourced from PubChem (CID 123740662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).