4-fluoro-3-(1-methylcyclopropyl)oxy-8-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-7-azabicyclo[4.2.0]octa-1,3,5,7-tetraene

C20H22FN5O — CID 123271254

IUPAC4-fluoro-3-(1-methylcyclopropyl)oxy-8-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-7-azabicyclo[4.2.0]octa-1,3,5,7-tetraene
SMILESCN1CCN(c2cc(C3=Nc4cc(F)c(OC5(C)CC5)cc43)ncn2)CC1
InChIInChI=1S/C20H22FN5O/c1-20(3-4-20)27-17-9-13-15(10-14(17)21)24-19(13)16-11-18(23-12-22-16)26-7-5-25(2)6-8-26/h9-12H,3-8H2,1-2H3
InChIKeyRWXGGULPBJTOHM-UHFFFAOYSA-N
MW367.43 g/mol
LogP2.78
Rot. Bonds4

About 4-fluoro-3-(1-methylcyclopropyl)oxy-8-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-7-azabicyclo[4.2.0]octa-1,3,5,7-tetraene

4-fluoro-3-(1-methylcyclopropyl)oxy-8-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-7-azabicyclo[4.2.0]octa-1,3,5,7-tetraene (PubChem CID 123271254) has the molecular formula C20H22FN5O and a molecular weight of 367.43 g/mol. Its IUPAC name is 4-fluoro-3-(1-methylcyclopropyl)oxy-8-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-7-azabicyclo[4.2.0]octa-1,3,5,7-tetraene.

Molecular Properties

Compound Name4-fluoro-3-(1-methylcyclopropyl)oxy-8-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-7-azabicyclo[4.2.0]octa-1,3,5,7-tetraene
PubChem CID123271254
Molecular FormulaC20H22FN5O
Molecular Weight367.43 g/mol
Exact Mass367.18
IUPAC Name4-fluoro-3-(1-methylcyclopropyl)oxy-8-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-7-azabicyclo[4.2.0]octa-1,3,5,7-tetraene
SMILESCN1CCN(c2cc(C3=Nc4cc(F)c(OC5(C)CC5)cc43)ncn2)CC1
InChIInChI=1S/C20H22FN5O/c1-20(3-4-20)27-17-9-13-15(10-14(17)21)24-19(13)16-11-18(23-12-22-16)26-7-5-25(2)6-8-26/h9-12H,3-8H2,1-2H3
InChIKeyRWXGGULPBJTOHM-UHFFFAOYSA-N
XLogP2.78
TPSA53.85 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.43
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 4-fluoro-3-(1-methylcyclopropyl)oxy-8-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-7-azabicyclo[4.2.0]octa-1,3,5,7-tetraene with MolForge

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Related Compounds

2-[4-[6-(4-fluoro-3-propan-2-yloxy-7-azabicyclo[4.2.0]octa-1,3,5,7-tetraen-8-yl)pyrimidin-4-yl]piperazin-1-yl]ethanol
CID 123190556
5-(1-methylcyclopropyl)oxy-3-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-1H-isoindole
CID 147980565
(3S)-1-[6-[5-fluoro-6-(1-methylcyclopropyl)oxy-3H-isoindol-1-yl]pyrimidin-4-yl]-N,N-dimethylpyrrolidin-3-amine
CID 157289852
(2S)-4-[6-[5-fluoro-6-(1-methylcyclopropyl)oxy-3H-isoindol-1-yl]pyrimidin-4-yl]-2-methylmorpholine
CID 157387812
6-fluoro-5-(1-methylcyclopropyl)oxy-3-[6-[4-(oxolan-2-ylmethyl)piperazin-1-yl]pyrimidin-4-yl]-1H-isoindole
CID 148663738
8-[6-[4-(1-cyclobutylethyl)piperazin-1-yl]pyrimidin-4-yl]-3-(1-methylcyclopropyl)oxy-7-azabicyclo[4.2.0]octa-1(6),2,4,7-tetraene
CID 123930604
1-[6-[3-(1-methylcyclopropyl)oxy-7-azabicyclo[4.2.0]octa-1(6),2,4,7-tetraen-8-yl]pyrimidin-4-yl]pyrrolidin-3-ol
CID 123868852
3-(1-methylcyclopropyl)oxy-8-[6-(3-methyl-4-propan-2-ylpiperazin-1-yl)pyrimidin-4-yl]-7-azabicyclo[4.2.0]octa-1(6),2,4,7-tetraene
CID 123401482
6-fluoro-5-(1-methylcyclopropyl)oxy-3-[6-[4-(1H-pyrazol-4-yl)piperazin-1-yl]pyrimidin-4-yl]-1H-indazole
CID 90398418
1-[6-[6-fluoro-5-(1-methylcyclopropyl)oxy-1H-indazol-3-yl]pyrimidin-4-yl]piperidin-4-ol
CID 165137199
6-fluoro-5-(1-methylcyclopropyl)oxy-3-[6-[(3S)-3-methylpiperazin-1-yl]pyrimidin-4-yl]-1H-indazole
CID 165137133
5-fluoro-4-(1-methylcyclopropyl)oxy-2-[[6-(1-oxo-1,4-thiazinan-4-yl)pyrimidin-4-yl]methyl]aniline
CID 123424969

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-3-(1-methylcyclopropyl)oxy-8-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-7-azabicyclo[4.2.0]octa-1,3,5,7-tetraene?
The IUPAC name of 4-fluoro-3-(1-methylcyclopropyl)oxy-8-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-7-azabicyclo[4.2.0]octa-1,3,5,7-tetraene (CID 123271254) is 4-fluoro-3-(1-methylcyclopropyl)oxy-8-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-7-azabicyclo[4.2.0]octa-1,3,5,7-tetraene.
What is the SMILES notation for 4-fluoro-3-(1-methylcyclopropyl)oxy-8-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-7-azabicyclo[4.2.0]octa-1,3,5,7-tetraene?
The canonical SMILES for 4-fluoro-3-(1-methylcyclopropyl)oxy-8-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-7-azabicyclo[4.2.0]octa-1,3,5,7-tetraene is CN1CCN(c2cc(C3=Nc4cc(F)c(OC5(C)CC5)cc43)ncn2)CC1.
What is the InChIKey of 4-fluoro-3-(1-methylcyclopropyl)oxy-8-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-7-azabicyclo[4.2.0]octa-1,3,5,7-tetraene?
The InChIKey is RWXGGULPBJTOHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22FN5O/c1-20(3-4-20)27-17-9-13-15(10-14(17)21)24-19(13)16-11-18(23-12-22-16)26-7-5-25(2)6-8-26/h9-12H,3-8H2,1-2H3.
What are the key properties of 4-fluoro-3-(1-methylcyclopropyl)oxy-8-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-7-azabicyclo[4.2.0]octa-1,3,5,7-tetraene?
4-fluoro-3-(1-methylcyclopropyl)oxy-8-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-7-azabicyclo[4.2.0]octa-1,3,5,7-tetraene has a molecular weight of 367.43 g/mol, XLogP of 2.78, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-3-(1-methylcyclopropyl)oxy-8-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-7-azabicyclo[4.2.0]octa-1,3,5,7-tetraene is sourced from PubChem (CID 123271254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).