4-[(1-methylpyrazol-4-yl)methyl]-3-(4-pyrrolidin-1-ylpyrimidin-2-yl)morpholine;bis(2,2,2-trifluoroacetic acid)

C21H26F6N6O5 — CID 155839892

IUPAC4-[(1-methylpyrazol-4-yl)methyl]-3-(4-pyrrolidin-1-ylpyrimidin-2-yl)morpholine;bis(2,2,2-trifluoroacetic acid)
SMILESCn1cc(CN2CCOCC2c2nccc(N3CCCC3)n2)cn1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C17H24N6O.2C2HF3O2/c1-21-11-14(10-19-21)12-23-8-9-24-13-15(23)17-18-5-4-16(20-17)22-6-2-3-7-22;2*3-2(4,5)1(6)7/h4-5,10-11,15H,2-3,6-9,12-13H2,1H3;2*(H,6,7)
InChIKeyVTTPHCUAICJTJN-UHFFFAOYSA-N
MW556.46 g/mol
LogP2.65
Rot. Bonds4

About 4-[(1-methylpyrazol-4-yl)methyl]-3-(4-pyrrolidin-1-ylpyrimidin-2-yl)morpholine;bis(2,2,2-trifluoroacetic acid)

4-[(1-methylpyrazol-4-yl)methyl]-3-(4-pyrrolidin-1-ylpyrimidin-2-yl)morpholine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155839892) has the molecular formula C21H26F6N6O5 and a molecular weight of 556.46 g/mol. Its IUPAC name is 4-[(1-methylpyrazol-4-yl)methyl]-3-(4-pyrrolidin-1-ylpyrimidin-2-yl)morpholine;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name4-[(1-methylpyrazol-4-yl)methyl]-3-(4-pyrrolidin-1-ylpyrimidin-2-yl)morpholine;bis(2,2,2-trifluoroacetic acid)
PubChem CID155839892
Molecular FormulaC21H26F6N6O5
Molecular Weight556.46 g/mol
Exact Mass556.19
IUPAC Name4-[(1-methylpyrazol-4-yl)methyl]-3-(4-pyrrolidin-1-ylpyrimidin-2-yl)morpholine;bis(2,2,2-trifluoroacetic acid)
SMILESCn1cc(CN2CCOCC2c2nccc(N3CCCC3)n2)cn1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C17H24N6O.2C2HF3O2/c1-21-11-14(10-19-21)12-23-8-9-24-13-15(23)17-18-5-4-16(20-17)22-6-2-3-7-22;2*3-2(4,5)1(6)7/h4-5,10-11,15H,2-3,6-9,12-13H2,1H3;2*(H,6,7)
InChIKeyVTTPHCUAICJTJN-UHFFFAOYSA-N
XLogP2.65
TPSA133.91 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.46
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4-[(1-methylpyrazol-4-yl)methyl]-3-(4-pyrrolidin-1-ylpyrimidin-2-yl)morpholine;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 4-[(1-methylpyrazol-4-yl)methyl]-3-(4-pyrrolidin-1-ylpyrimidin-2-yl)morpholine;bis(2,2,2-trifluoroacetic acid) (CID 155839892) is 4-[(1-methylpyrazol-4-yl)methyl]-3-(4-pyrrolidin-1-ylpyrimidin-2-yl)morpholine;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 4-[(1-methylpyrazol-4-yl)methyl]-3-(4-pyrrolidin-1-ylpyrimidin-2-yl)morpholine;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 4-[(1-methylpyrazol-4-yl)methyl]-3-(4-pyrrolidin-1-ylpyrimidin-2-yl)morpholine;bis(2,2,2-trifluoroacetic acid) is Cn1cc(CN2CCOCC2c2nccc(N3CCCC3)n2)cn1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 4-[(1-methylpyrazol-4-yl)methyl]-3-(4-pyrrolidin-1-ylpyrimidin-2-yl)morpholine;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is VTTPHCUAICJTJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N6O.2C2HF3O2/c1-21-11-14(10-19-21)12-23-8-9-24-13-15(23)17-18-5-4-16(20-17)22-6-2-3-7-22;2*3-2(4,5)1(6)7/h4-5,10-11,15H,2-3,6-9,12-13H2,1H3;2*(H,6,7).
What are the key properties of 4-[(1-methylpyrazol-4-yl)methyl]-3-(4-pyrrolidin-1-ylpyrimidin-2-yl)morpholine;bis(2,2,2-trifluoroacetic acid)?
4-[(1-methylpyrazol-4-yl)methyl]-3-(4-pyrrolidin-1-ylpyrimidin-2-yl)morpholine;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 556.46 g/mol, XLogP of 2.65, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1-methylpyrazol-4-yl)methyl]-3-(4-pyrrolidin-1-ylpyrimidin-2-yl)morpholine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155839892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).