3-[[2-[2-[4-(2-methoxyethyl)piperazin-1-yl]pyrimidin-5-yl]phenoxy]methyl]-5-methyl-1,2-oxazole;bis(2,2,2-trifluoroacetic acid)

C26H29F6N5O7 — CID 70693493

IUPAC3-[[2-[2-[4-(2-methoxyethyl)piperazin-1-yl]pyrimidin-5-yl]phenoxy]methyl]-5-methyl-1,2-oxazole;bis(2,2,2-trifluoroacetic acid)
SMILESCOCCN1CCN(c2ncc(-c3ccccc3OCc3cc(C)on3)cn2)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C22H27N5O3.2C2HF3O2/c1-17-13-19(25-30-17)16-29-21-6-4-3-5-20(21)18-14-23-22(24-15-18)27-9-7-26(8-10-27)11-12-28-2;2*3-2(4,5)1(6)7/h3-6,13-15H,7-12,16H2,1-2H3;2*(H,6,7)
InChIKeyCNOCSBGITCXKIG-UHFFFAOYSA-N
MW637.53 g/mol
LogP4.05
Rot. Bonds8

About 3-[[2-[2-[4-(2-methoxyethyl)piperazin-1-yl]pyrimidin-5-yl]phenoxy]methyl]-5-methyl-1,2-oxazole;bis(2,2,2-trifluoroacetic acid)

3-[[2-[2-[4-(2-methoxyethyl)piperazin-1-yl]pyrimidin-5-yl]phenoxy]methyl]-5-methyl-1,2-oxazole;bis(2,2,2-trifluoroacetic acid) (PubChem CID 70693493) has the molecular formula C26H29F6N5O7 and a molecular weight of 637.53 g/mol. Its IUPAC name is 3-[[2-[2-[4-(2-methoxyethyl)piperazin-1-yl]pyrimidin-5-yl]phenoxy]methyl]-5-methyl-1,2-oxazole;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name3-[[2-[2-[4-(2-methoxyethyl)piperazin-1-yl]pyrimidin-5-yl]phenoxy]methyl]-5-methyl-1,2-oxazole;bis(2,2,2-trifluoroacetic acid)
PubChem CID70693493
Molecular FormulaC26H29F6N5O7
Molecular Weight637.53 g/mol
Exact Mass637.20
IUPAC Name3-[[2-[2-[4-(2-methoxyethyl)piperazin-1-yl]pyrimidin-5-yl]phenoxy]methyl]-5-methyl-1,2-oxazole;bis(2,2,2-trifluoroacetic acid)
SMILESCOCCN1CCN(c2ncc(-c3ccccc3OCc3cc(C)on3)cn2)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C22H27N5O3.2C2HF3O2/c1-17-13-19(25-30-17)16-29-21-6-4-3-5-20(21)18-14-23-22(24-15-18)27-9-7-26(8-10-27)11-12-28-2;2*3-2(4,5)1(6)7/h3-6,13-15H,7-12,16H2,1-2H3;2*(H,6,7)
InChIKeyCNOCSBGITCXKIG-UHFFFAOYSA-N
XLogP4.05
TPSA151.35 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500637.53
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Related Compounds

3-(pyridin-2-yloxymethyl)-5-pyrimidin-2-yl-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine
CID 97405912
5-(5-methylpyrimidin-2-yl)-3-(pyridin-3-yloxymethyl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine
CID 97405943
5-(5-fluoropyrimidin-2-yl)-3-(pyridin-3-yloxymethyl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine
CID 97405939
3-(pyridin-2-yloxymethyl)-5-pyrimidin-2-yl-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine;2,2,2-trifluoroacetic acid
CID 118742548
(R)-1-[3-(6-fluoro-benzo[d]isoxazol-3-yl)-phenoxy]-3-(4-pyrimidin-2-yl-piperazin-1-yl)-propan-2-ol
CID 9868330
(2S)-1-[3-(6-fluoro-1,2-benzoxazol-3-yl)phenoxy]-3-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-ol
CID 9955343
1-[3-(6-Fluoro-1,2-benzoxazol-3-yl)phenoxy]-3-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-ol
CID 17906274
2-chloro-5-fluoro-N-[3-methyl-4-[(5-methyl-1,2-oxazol-3-yl)methoxy]phenyl]pyrimidin-4-amine
CID 57562951
3-[[4-[1-(2-Chloro-5-fluoropyrimidin-4-yl)ethyl]phenoxy]methyl]-5-methyl-1,2-oxazole
CID 58774445
(3R,4S)-4-[[4-[(5-phenyl-1,2-oxazol-3-yl)methoxy]phenyl]methyl]-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidine-3-carboxylic acid
CID 58977264
(3R,4S)-4-[[4-[(3-phenyl-1,2-oxazol-5-yl)methoxy]phenyl]methyl]-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidine-3-carboxylic acid
CID 58977485
(3S,4S)-4-[[4-[(5-phenyl-1,2-oxazol-3-yl)methoxy]phenyl]methyl]-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidine-3-carboxylic acid
CID 58977827

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[2-[4-(2-methoxyethyl)piperazin-1-yl]pyrimidin-5-yl]phenoxy]methyl]-5-methyl-1,2-oxazole;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 3-[[2-[2-[4-(2-methoxyethyl)piperazin-1-yl]pyrimidin-5-yl]phenoxy]methyl]-5-methyl-1,2-oxazole;bis(2,2,2-trifluoroacetic acid) (CID 70693493) is 3-[[2-[2-[4-(2-methoxyethyl)piperazin-1-yl]pyrimidin-5-yl]phenoxy]methyl]-5-methyl-1,2-oxazole;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 3-[[2-[2-[4-(2-methoxyethyl)piperazin-1-yl]pyrimidin-5-yl]phenoxy]methyl]-5-methyl-1,2-oxazole;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 3-[[2-[2-[4-(2-methoxyethyl)piperazin-1-yl]pyrimidin-5-yl]phenoxy]methyl]-5-methyl-1,2-oxazole;bis(2,2,2-trifluoroacetic acid) is COCCN1CCN(c2ncc(-c3ccccc3OCc3cc(C)on3)cn2)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 3-[[2-[2-[4-(2-methoxyethyl)piperazin-1-yl]pyrimidin-5-yl]phenoxy]methyl]-5-methyl-1,2-oxazole;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is CNOCSBGITCXKIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5O3.2C2HF3O2/c1-17-13-19(25-30-17)16-29-21-6-4-3-5-20(21)18-14-23-22(24-15-18)27-9-7-26(8-10-27)11-12-28-2;2*3-2(4,5)1(6)7/h3-6,13-15H,7-12,16H2,1-2H3;2*(H,6,7).
What are the key properties of 3-[[2-[2-[4-(2-methoxyethyl)piperazin-1-yl]pyrimidin-5-yl]phenoxy]methyl]-5-methyl-1,2-oxazole;bis(2,2,2-trifluoroacetic acid)?
3-[[2-[2-[4-(2-methoxyethyl)piperazin-1-yl]pyrimidin-5-yl]phenoxy]methyl]-5-methyl-1,2-oxazole;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 637.53 g/mol, XLogP of 4.05, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[2-[4-(2-methoxyethyl)piperazin-1-yl]pyrimidin-5-yl]phenoxy]methyl]-5-methyl-1,2-oxazole;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 70693493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).