3-(4-fluorophenyl)-5-[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridine

C22H25FN6O — CID 108771995

IUPAC3-(4-fluorophenyl)-5-[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridine
SMILESCc1nc(N2CCN(C)CC2)cc(N2CCc3noc(-c4ccc(F)cc4)c3C2)n1
InChIInChI=1S/C22H25FN6O/c1-15-24-20(28-11-9-27(2)10-12-28)13-21(25-15)29-8-7-19-18(14-29)22(30-26-19)16-3-5-17(23)6-4-16/h3-6,13H,7-12,14H2,1-2H3
InChIKeyKNCFKIKZIDGUOM-UHFFFAOYSA-N
MW408.48 g/mol
LogP2.89
Rot. Bonds3

About 3-(4-fluorophenyl)-5-[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridine

3-(4-fluorophenyl)-5-[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridine (PubChem CID 108771995) has the molecular formula C22H25FN6O and a molecular weight of 408.48 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-5-[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridine.

Molecular Properties

Compound Name3-(4-fluorophenyl)-5-[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridine
PubChem CID108771995
Molecular FormulaC22H25FN6O
Molecular Weight408.48 g/mol
Exact Mass408.21
IUPAC Name3-(4-fluorophenyl)-5-[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridine
SMILESCc1nc(N2CCN(C)CC2)cc(N2CCc3noc(-c4ccc(F)cc4)c3C2)n1
InChIInChI=1S/C22H25FN6O/c1-15-24-20(28-11-9-27(2)10-12-28)13-21(25-15)29-8-7-19-18(14-29)22(30-26-19)16-3-5-17(23)6-4-16/h3-6,13H,7-12,14H2,1-2H3
InChIKeyKNCFKIKZIDGUOM-UHFFFAOYSA-N
XLogP2.89
TPSA61.53 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.48
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

3-(4-chlorophenyl)-5-[2-methyl-6-(4-methylphenyl)pyrimidin-4-yl]-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridine
CID 108771947
3-(4-fluorophenyl)-5-(5-methyl-1,3,4-thiadiazol-2-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridine
CID 108771979
5-(2-chloro-6-methylpyrimidin-4-yl)-3-(4-chlorophenyl)-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridine
CID 108771949
4-[5-(4-fluorophenyl)-3-pyridinyl]-2-methyl-6-(4-methylpiperazin-1-yl)pyrimidine
CID 4625280
2-chloro-1-[3-(4-fluorophenyl)-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridin-5-yl]propan-1-one
CID 108727198
methyl 4-[3-(4-fluorophenyl)-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridin-5-yl]-4-oxobutanoate
CID 108727269
3-(4-fluorophenyl)-5-(2-methoxy-5-methylphenyl)sulfonyl-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridine
CID 108780466
ethyl 6-[3-(4-fluorophenyl)-5,7-dihydro-4H-[1,2]oxazolo[3,4-c]pyridin-6-yl]pyridazine-3-carboxylate
CID 108777468
[3-(4-fluorophenyl)-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridin-5-yl]-(4-propan-2-ylphenyl)methanone
CID 108727184
1-[6-(4-fluorophenyl)-5-methyl-2-pyridinyl]-4-methylpiperazine
CID 174611706
N-cyclohexyl-3-(4-fluorophenyl)-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridine-5-carbothioamide
CID 108780477
4-[4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]-2-methyl-6-(4-methylpiperazin-1-yl)pyrimidine
CID 56699842

Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenyl)-5-[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridine?
The IUPAC name of 3-(4-fluorophenyl)-5-[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridine (CID 108771995) is 3-(4-fluorophenyl)-5-[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridine.
What is the SMILES notation for 3-(4-fluorophenyl)-5-[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridine?
The canonical SMILES for 3-(4-fluorophenyl)-5-[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridine is Cc1nc(N2CCN(C)CC2)cc(N2CCc3noc(-c4ccc(F)cc4)c3C2)n1.
What is the InChIKey of 3-(4-fluorophenyl)-5-[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridine?
The InChIKey is KNCFKIKZIDGUOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25FN6O/c1-15-24-20(28-11-9-27(2)10-12-28)13-21(25-15)29-8-7-19-18(14-29)22(30-26-19)16-3-5-17(23)6-4-16/h3-6,13H,7-12,14H2,1-2H3.
What are the key properties of 3-(4-fluorophenyl)-5-[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridine?
3-(4-fluorophenyl)-5-[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridine has a molecular weight of 408.48 g/mol, XLogP of 2.89, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)-5-[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridine is sourced from PubChem (CID 108771995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).