5-fluoro-2-[4-[[(2R,3S)-2-(2-methylpyrazol-3-yl)oxolan-3-yl]methyl]piperazin-1-yl]pyrimidine

C17H23FN6O — CID 120916595

IUPAC5-fluoro-2-[4-[[(2R,3S)-2-(2-methylpyrazol-3-yl)oxolan-3-yl]methyl]piperazin-1-yl]pyrimidine
SMILESCn1nccc1[C@@H]1OCC[C@H]1CN1CCN(c2ncc(F)cn2)CC1
InChIInChI=1S/C17H23FN6O/c1-22-15(2-4-21-22)16-13(3-9-25-16)12-23-5-7-24(8-6-23)17-19-10-14(18)11-20-17/h2,4,10-11,13,16H,3,5-9,12H2,1H3/t13-,16+/m0/s1
InChIKeyCLMMWOWORGYJFR-XJKSGUPXSA-N
MW346.41 g/mol
LogP1.25
Rot. Bonds4

About 5-fluoro-2-[4-[[(2R,3S)-2-(2-methylpyrazol-3-yl)oxolan-3-yl]methyl]piperazin-1-yl]pyrimidine

5-fluoro-2-[4-[[(2R,3S)-2-(2-methylpyrazol-3-yl)oxolan-3-yl]methyl]piperazin-1-yl]pyrimidine (PubChem CID 120916595) has the molecular formula C17H23FN6O and a molecular weight of 346.41 g/mol. Its IUPAC name is 5-fluoro-2-[4-[[(2R,3S)-2-(2-methylpyrazol-3-yl)oxolan-3-yl]methyl]piperazin-1-yl]pyrimidine.

Molecular Properties

Compound Name5-fluoro-2-[4-[[(2R,3S)-2-(2-methylpyrazol-3-yl)oxolan-3-yl]methyl]piperazin-1-yl]pyrimidine
PubChem CID120916595
Molecular FormulaC17H23FN6O
Molecular Weight346.41 g/mol
Exact Mass346.19
IUPAC Name5-fluoro-2-[4-[[(2R,3S)-2-(2-methylpyrazol-3-yl)oxolan-3-yl]methyl]piperazin-1-yl]pyrimidine
SMILESCn1nccc1[C@@H]1OCC[C@H]1CN1CCN(c2ncc(F)cn2)CC1
InChIInChI=1S/C17H23FN6O/c1-22-15(2-4-21-22)16-13(3-9-25-16)12-23-5-7-24(8-6-23)17-19-10-14(18)11-20-17/h2,4,10-11,13,16H,3,5-9,12H2,1H3/t13-,16+/m0/s1
InChIKeyCLMMWOWORGYJFR-XJKSGUPXSA-N
XLogP1.25
TPSA59.31 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.41
LogP ≤ 51.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-[4-[[(2R,3S)-2-(2-methylpyrazol-3-yl)oxolan-3-yl]methyl]piperazin-1-yl]pyrimidine?
The IUPAC name of 5-fluoro-2-[4-[[(2R,3S)-2-(2-methylpyrazol-3-yl)oxolan-3-yl]methyl]piperazin-1-yl]pyrimidine (CID 120916595) is 5-fluoro-2-[4-[[(2R,3S)-2-(2-methylpyrazol-3-yl)oxolan-3-yl]methyl]piperazin-1-yl]pyrimidine.
What is the SMILES notation for 5-fluoro-2-[4-[[(2R,3S)-2-(2-methylpyrazol-3-yl)oxolan-3-yl]methyl]piperazin-1-yl]pyrimidine?
The canonical SMILES for 5-fluoro-2-[4-[[(2R,3S)-2-(2-methylpyrazol-3-yl)oxolan-3-yl]methyl]piperazin-1-yl]pyrimidine is Cn1nccc1[C@@H]1OCC[C@H]1CN1CCN(c2ncc(F)cn2)CC1.
What is the InChIKey of 5-fluoro-2-[4-[[(2R,3S)-2-(2-methylpyrazol-3-yl)oxolan-3-yl]methyl]piperazin-1-yl]pyrimidine?
The InChIKey is CLMMWOWORGYJFR-XJKSGUPXSA-N. The full InChI is InChI=1S/C17H23FN6O/c1-22-15(2-4-21-22)16-13(3-9-25-16)12-23-5-7-24(8-6-23)17-19-10-14(18)11-20-17/h2,4,10-11,13,16H,3,5-9,12H2,1H3/t13-,16+/m0/s1.
What are the key properties of 5-fluoro-2-[4-[[(2R,3S)-2-(2-methylpyrazol-3-yl)oxolan-3-yl]methyl]piperazin-1-yl]pyrimidine?
5-fluoro-2-[4-[[(2R,3S)-2-(2-methylpyrazol-3-yl)oxolan-3-yl]methyl]piperazin-1-yl]pyrimidine has a molecular weight of 346.41 g/mol, XLogP of 1.25, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-[4-[[(2R,3S)-2-(2-methylpyrazol-3-yl)oxolan-3-yl]methyl]piperazin-1-yl]pyrimidine is sourced from PubChem (CID 120916595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).