(4S)-3-[2-[[(1S)-1-[5-(4-fluorophenoxy)pyrazin-2-yl]ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one

C22H23FN6O3 — CID 71542284

IUPAC(4S)-3-[2-[[(1S)-1-[5-(4-fluorophenoxy)pyrazin-2-yl]ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one
SMILESCC(C)[C@H]1COC(=O)N1c1ccnc(N[C@@H](C)c2cnc(Oc3ccc(F)cc3)cn2)n1
InChIInChI=1S/C22H23FN6O3/c1-13(2)18-12-31-22(30)29(18)19-8-9-24-21(28-19)27-14(3)17-10-26-20(11-25-17)32-16-6-4-15(23)5-7-16/h4-11,13-14,18H,12H2,1-3H3,(H,24,27,28)/t14-,18+/m0/s1
InChIKeyUCHDSSAFUHZSQS-KBXCAEBGSA-N
MW438.46 g/mol
LogP4.35
Rot. Bonds7

About (4S)-3-[2-[[(1S)-1-[5-(4-fluorophenoxy)pyrazin-2-yl]ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one

(4S)-3-[2-[[(1S)-1-[5-(4-fluorophenoxy)pyrazin-2-yl]ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one (PubChem CID 71542284) has the molecular formula C22H23FN6O3 and a molecular weight of 438.46 g/mol. Its IUPAC name is (4S)-3-[2-[[(1S)-1-[5-(4-fluorophenoxy)pyrazin-2-yl]ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4S)-3-[2-[[(1S)-1-[5-(4-fluorophenoxy)pyrazin-2-yl]ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one
PubChem CID71542284
Molecular FormulaC22H23FN6O3
Molecular Weight438.46 g/mol
Exact Mass438.18
IUPAC Name(4S)-3-[2-[[(1S)-1-[5-(4-fluorophenoxy)pyrazin-2-yl]ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one
SMILESCC(C)[C@H]1COC(=O)N1c1ccnc(N[C@@H](C)c2cnc(Oc3ccc(F)cc3)cn2)n1
InChIInChI=1S/C22H23FN6O3/c1-13(2)18-12-31-22(30)29(18)19-8-9-24-21(28-19)27-14(3)17-10-26-20(11-25-17)32-16-6-4-15(23)5-7-16/h4-11,13-14,18H,12H2,1-3H3,(H,24,27,28)/t14-,18+/m0/s1
InChIKeyUCHDSSAFUHZSQS-KBXCAEBGSA-N
XLogP4.35
TPSA102.36 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.46
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (4S)-3-[2-[[(1S)-1-[5-(4-fluorophenoxy)pyrazin-2-yl]ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4S)-3-[2-[[(1S)-1-[5-(4-fluorophenoxy)pyrazin-2-yl]ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one?
The IUPAC name of (4S)-3-[2-[[(1S)-1-[5-(4-fluorophenoxy)pyrazin-2-yl]ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one (CID 71542284) is (4S)-3-[2-[[(1S)-1-[5-(4-fluorophenoxy)pyrazin-2-yl]ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one.
What is the SMILES notation for (4S)-3-[2-[[(1S)-1-[5-(4-fluorophenoxy)pyrazin-2-yl]ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one?
The canonical SMILES for (4S)-3-[2-[[(1S)-1-[5-(4-fluorophenoxy)pyrazin-2-yl]ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one is CC(C)[C@H]1COC(=O)N1c1ccnc(N[C@@H](C)c2cnc(Oc3ccc(F)cc3)cn2)n1.
What is the InChIKey of (4S)-3-[2-[[(1S)-1-[5-(4-fluorophenoxy)pyrazin-2-yl]ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one?
The InChIKey is UCHDSSAFUHZSQS-KBXCAEBGSA-N. The full InChI is InChI=1S/C22H23FN6O3/c1-13(2)18-12-31-22(30)29(18)19-8-9-24-21(28-19)27-14(3)17-10-26-20(11-25-17)32-16-6-4-15(23)5-7-16/h4-11,13-14,18H,12H2,1-3H3,(H,24,27,28)/t14-,18+/m0/s1.
What are the key properties of (4S)-3-[2-[[(1S)-1-[5-(4-fluorophenoxy)pyrazin-2-yl]ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one?
(4S)-3-[2-[[(1S)-1-[5-(4-fluorophenoxy)pyrazin-2-yl]ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one has a molecular weight of 438.46 g/mol, XLogP of 4.35, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-3-[2-[[(1S)-1-[5-(4-fluorophenoxy)pyrazin-2-yl]ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one is sourced from PubChem (CID 71542284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).