(4R)-3-[2-[[(1S)-1-[5-(4-fluoro-3-methylphenyl)pyrazin-2-yl]ethyl]amino]pyrimidin-4-yl]-4-[(1R)-1-hydroxyethyl]-1,3-oxazolidin-2-one

C22H23FN6O3 — CID 90451893

IUPAC(4R)-3-[2-[[(1S)-1-[5-(4-fluoro-3-methylphenyl)pyrazin-2-yl]ethyl]amino]pyrimidin-4-yl]-4-[(1R)-1-hydroxyethyl]-1,3-oxazolidin-2-one
SMILESCc1cc(-c2cnc([C@H](C)Nc3nccc(N4C(=O)OC[C@@H]4[C@@H](C)O)n3)cn2)ccc1F
InChIInChI=1S/C22H23FN6O3/c1-12-8-15(4-5-16(12)23)18-10-25-17(9-26-18)13(2)27-21-24-7-6-20(28-21)29-19(14(3)30)11-32-22(29)31/h4-10,13-14,19,30H,11H2,1-3H3,(H,24,27,28)/t13-,14+,19+/m0/s1
InChIKeyHPYOOSCRXHFCAE-IQUTYRLHSA-N
MW438.46 g/mol
LogP3.26
Rot. Bonds6

About (4R)-3-[2-[[(1S)-1-[5-(4-fluoro-3-methylphenyl)pyrazin-2-yl]ethyl]amino]pyrimidin-4-yl]-4-[(1R)-1-hydroxyethyl]-1,3-oxazolidin-2-one

(4R)-3-[2-[[(1S)-1-[5-(4-fluoro-3-methylphenyl)pyrazin-2-yl]ethyl]amino]pyrimidin-4-yl]-4-[(1R)-1-hydroxyethyl]-1,3-oxazolidin-2-one (PubChem CID 90451893) has the molecular formula C22H23FN6O3 and a molecular weight of 438.46 g/mol. Its IUPAC name is (4R)-3-[2-[[(1S)-1-[5-(4-fluoro-3-methylphenyl)pyrazin-2-yl]ethyl]amino]pyrimidin-4-yl]-4-[(1R)-1-hydroxyethyl]-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4R)-3-[2-[[(1S)-1-[5-(4-fluoro-3-methylphenyl)pyrazin-2-yl]ethyl]amino]pyrimidin-4-yl]-4-[(1R)-1-hydroxyethyl]-1,3-oxazolidin-2-one
PubChem CID90451893
Molecular FormulaC22H23FN6O3
Molecular Weight438.46 g/mol
Exact Mass438.18
IUPAC Name(4R)-3-[2-[[(1S)-1-[5-(4-fluoro-3-methylphenyl)pyrazin-2-yl]ethyl]amino]pyrimidin-4-yl]-4-[(1R)-1-hydroxyethyl]-1,3-oxazolidin-2-one
SMILESCc1cc(-c2cnc([C@H](C)Nc3nccc(N4C(=O)OC[C@@H]4[C@@H](C)O)n3)cn2)ccc1F
InChIInChI=1S/C22H23FN6O3/c1-12-8-15(4-5-16(12)23)18-10-25-17(9-26-18)13(2)27-21-24-7-6-20(28-21)29-19(14(3)30)11-32-22(29)31/h4-10,13-14,19,30H,11H2,1-3H3,(H,24,27,28)/t13-,14+,19+/m0/s1
InChIKeyHPYOOSCRXHFCAE-IQUTYRLHSA-N
XLogP3.26
TPSA113.36 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.46
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (4R)-3-[2-[[(1S)-1-[5-(4-fluoro-3-methylphenyl)pyrazin-2-yl]ethyl]amino]pyrimidin-4-yl]-4-[(1R)-1-hydroxyethyl]-1,3-oxazolidin-2-one?
The IUPAC name of (4R)-3-[2-[[(1S)-1-[5-(4-fluoro-3-methylphenyl)pyrazin-2-yl]ethyl]amino]pyrimidin-4-yl]-4-[(1R)-1-hydroxyethyl]-1,3-oxazolidin-2-one (CID 90451893) is (4R)-3-[2-[[(1S)-1-[5-(4-fluoro-3-methylphenyl)pyrazin-2-yl]ethyl]amino]pyrimidin-4-yl]-4-[(1R)-1-hydroxyethyl]-1,3-oxazolidin-2-one.
What is the SMILES notation for (4R)-3-[2-[[(1S)-1-[5-(4-fluoro-3-methylphenyl)pyrazin-2-yl]ethyl]amino]pyrimidin-4-yl]-4-[(1R)-1-hydroxyethyl]-1,3-oxazolidin-2-one?
The canonical SMILES for (4R)-3-[2-[[(1S)-1-[5-(4-fluoro-3-methylphenyl)pyrazin-2-yl]ethyl]amino]pyrimidin-4-yl]-4-[(1R)-1-hydroxyethyl]-1,3-oxazolidin-2-one is Cc1cc(-c2cnc([C@H](C)Nc3nccc(N4C(=O)OC[C@@H]4[C@@H](C)O)n3)cn2)ccc1F.
What is the InChIKey of (4R)-3-[2-[[(1S)-1-[5-(4-fluoro-3-methylphenyl)pyrazin-2-yl]ethyl]amino]pyrimidin-4-yl]-4-[(1R)-1-hydroxyethyl]-1,3-oxazolidin-2-one?
The InChIKey is HPYOOSCRXHFCAE-IQUTYRLHSA-N. The full InChI is InChI=1S/C22H23FN6O3/c1-12-8-15(4-5-16(12)23)18-10-25-17(9-26-18)13(2)27-21-24-7-6-20(28-21)29-19(14(3)30)11-32-22(29)31/h4-10,13-14,19,30H,11H2,1-3H3,(H,24,27,28)/t13-,14+,19+/m0/s1.
What are the key properties of (4R)-3-[2-[[(1S)-1-[5-(4-fluoro-3-methylphenyl)pyrazin-2-yl]ethyl]amino]pyrimidin-4-yl]-4-[(1R)-1-hydroxyethyl]-1,3-oxazolidin-2-one?
(4R)-3-[2-[[(1S)-1-[5-(4-fluoro-3-methylphenyl)pyrazin-2-yl]ethyl]amino]pyrimidin-4-yl]-4-[(1R)-1-hydroxyethyl]-1,3-oxazolidin-2-one has a molecular weight of 438.46 g/mol, XLogP of 3.26, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-3-[2-[[(1S)-1-[5-(4-fluoro-3-methylphenyl)pyrazin-2-yl]ethyl]amino]pyrimidin-4-yl]-4-[(1R)-1-hydroxyethyl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 90451893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).