(4R)-3-[2-[1-[5-(4-fluoro-3-methylphenyl)pyrimidin-2-yl]ethylamino]pyrimidin-4-yl]-4-[(1R)-1-hydroxyethyl]-1,3-oxazolidin-2-one

C22H23FN6O3 — CID 90451876

IUPAC(4R)-3-[2-[1-[5-(4-fluoro-3-methylphenyl)pyrimidin-2-yl]ethylamino]pyrimidin-4-yl]-4-[(1R)-1-hydroxyethyl]-1,3-oxazolidin-2-one
SMILESCc1cc(-c2cnc(C(C)Nc3nccc(N4C(=O)OC[C@@H]4[C@@H](C)O)n3)nc2)ccc1F
InChIInChI=1S/C22H23FN6O3/c1-12-8-15(4-5-17(12)23)16-9-25-20(26-10-16)13(2)27-21-24-7-6-19(28-21)29-18(14(3)30)11-32-22(29)31/h4-10,13-14,18,30H,11H2,1-3H3,(H,24,27,28)/t13?,14-,18-/m1/s1
InChIKeyNSXQQANUCWJPOY-JDPNFYKBSA-N
MW438.46 g/mol
LogP3.26
Rot. Bonds6

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

(4R)-3-[2-[1-[5-(4-fluoro-3-methylphenyl)pyrimidin-2-yl]ethylamino]pyrimidin-4-yl]-4-[(1R)-1-hydroxyethyl]-1,3-oxazolidin-2-one (PubChem CID 90451876) has the molecular formula C22H23FN6O3 and a molecular weight of 438.46 g/mol. Its IUPAC name is (4R)-3-[2-[1-[5-(4-fluoro-3-methylphenyl)pyrimidin-2-yl]ethylamino]pyrimidin-4-yl]-4-[(1R)-1-hydroxyethyl]-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4R)-3-[2-[1-[5-(4-fluoro-3-methylphenyl)pyrimidin-2-yl]ethylamino]pyrimidin-4-yl]-4-[(1R)-1-hydroxyethyl]-1,3-oxazolidin-2-one
PubChem CID90451876
Molecular FormulaC22H23FN6O3
Molecular Weight438.46 g/mol
Exact Mass438.18
IUPAC Name(4R)-3-[2-[1-[5-(4-fluoro-3-methylphenyl)pyrimidin-2-yl]ethylamino]pyrimidin-4-yl]-4-[(1R)-1-hydroxyethyl]-1,3-oxazolidin-2-one
SMILESCc1cc(-c2cnc(C(C)Nc3nccc(N4C(=O)OC[C@@H]4[C@@H](C)O)n3)nc2)ccc1F
InChIInChI=1S/C22H23FN6O3/c1-12-8-15(4-5-17(12)23)16-9-25-20(26-10-16)13(2)27-21-24-7-6-19(28-21)29-18(14(3)30)11-32-22(29)31/h4-10,13-14,18,30H,11H2,1-3H3,(H,24,27,28)/t13?,14-,18-/m1/s1
InChIKeyNSXQQANUCWJPOY-JDPNFYKBSA-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

Analyze (4R)-3-[2-[1-[5-(4-fluoro-3-methylphenyl)pyrimidin-2-yl]ethylamino]pyrimidin-4-yl]-4-[(1R)-1-hydroxyethyl]-1,3-oxazolidin-2-one with MolForge

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Launch Full Analysis

Related Compounds

(4R)-4-[(1S)-1-fluoroethyl]-3-[2-[[(1S)-1-[4-methyl-5-[2-(trifluoromethyl)pyridin-4-yl]pyridin-2-yl]ethyl]amino]pyrimidin-4-yl]-1,3-oxazolidin-2-one
CID 90415637
(4R)-4-[(1R)-1-fluoroethyl]-3-[2-[[(1S)-1-[4-methyl-5-[2-(trifluoromethyl)-4-pyridinyl]-2-pyridinyl]ethyl]amino]pyrimidin-4-yl]-1,3-oxazolidin-2-one
CID 145954559
(S)-3-(2-(((S)-1-(5-(4-Fluoro-3-methylphenyl)pyrimidin-2-YL)ethyl)amino)pyrimidin-4-YL)-4-isopropyloxazolidin-2-one
CID 71542286
(4s)-3-(2-{[(1s)-1-Phenylethyl]amino}pyrimidin-4-Yl)-4-(Propan-2-Yl)-1,3-Oxazolidin-2-One
CID 89490055
8-[[[5-(2-Fluorophenyl)pyrimidin-2-yl]amino]methyl]-3-pyridin-2-yl-1-oxa-3-azaspiro[4.5]decan-2-one
CID 44158545
Mutant IDH1-IN-2
CID 71515481
Mutant IDH1 inhibitor
CID 71542482
(4R)-4-[(1R)-1-hydroxyethyl]-3-[2-[[(1S)-1-[4-methyl-5-[2-(trifluoromethyl)pyridin-4-yl]pyridin-2-yl]ethyl]amino]pyrimidin-4-yl]-1,3-oxazolidin-2-one
CID 86268389
(4S)-3-[2-[[(1S)-1-naphthalen-2-ylethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one
CID 89489723
(4S)-4-propan-2-yl-3-[2-[[(1S)-1-(4-pyridin-2-ylphenyl)ethyl]amino]pyrimidin-4-yl]-1,3-oxazolidin-2-one
CID 89489859
(4S)-3-[2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one
CID 89489879
(4S)-3-[2-[[(1S)-1-(2-fluorophenyl)ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one
CID 89490086

Frequently Asked Questions

What is the IUPAC name of (4R)-3-[2-[1-[5-(4-fluoro-3-methylphenyl)pyrimidin-2-yl]ethylamino]pyrimidin-4-yl]-4-[(1R)-1-hydroxyethyl]-1,3-oxazolidin-2-one?
The IUPAC name of (4R)-3-[2-[1-[5-(4-fluoro-3-methylphenyl)pyrimidin-2-yl]ethylamino]pyrimidin-4-yl]-4-[(1R)-1-hydroxyethyl]-1,3-oxazolidin-2-one (CID 90451876) is (4R)-3-[2-[1-[5-(4-fluoro-3-methylphenyl)pyrimidin-2-yl]ethylamino]pyrimidin-4-yl]-4-[(1R)-1-hydroxyethyl]-1,3-oxazolidin-2-one.
What is the SMILES notation for (4R)-3-[2-[1-[5-(4-fluoro-3-methylphenyl)pyrimidin-2-yl]ethylamino]pyrimidin-4-yl]-4-[(1R)-1-hydroxyethyl]-1,3-oxazolidin-2-one?
The canonical SMILES for (4R)-3-[2-[1-[5-(4-fluoro-3-methylphenyl)pyrimidin-2-yl]ethylamino]pyrimidin-4-yl]-4-[(1R)-1-hydroxyethyl]-1,3-oxazolidin-2-one is Cc1cc(-c2cnc(C(C)Nc3nccc(N4C(=O)OC[C@@H]4[C@@H](C)O)n3)nc2)ccc1F.
What is the InChIKey of (4R)-3-[2-[1-[5-(4-fluoro-3-methylphenyl)pyrimidin-2-yl]ethylamino]pyrimidin-4-yl]-4-[(1R)-1-hydroxyethyl]-1,3-oxazolidin-2-one?
The InChIKey is NSXQQANUCWJPOY-JDPNFYKBSA-N. The full InChI is InChI=1S/C22H23FN6O3/c1-12-8-15(4-5-17(12)23)16-9-25-20(26-10-16)13(2)27-21-24-7-6-19(28-21)29-18(14(3)30)11-32-22(29)31/h4-10,13-14,18,30H,11H2,1-3H3,(H,24,27,28)/t13?,14-,18-/m1/s1.
What are the key properties of (4R)-3-[2-[1-[5-(4-fluoro-3-methylphenyl)pyrimidin-2-yl]ethylamino]pyrimidin-4-yl]-4-[(1R)-1-hydroxyethyl]-1,3-oxazolidin-2-one?
(4R)-3-[2-[1-[5-(4-fluoro-3-methylphenyl)pyrimidin-2-yl]ethylamino]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-[1-[5-(4-fluoro-3-methylphenyl)pyrimidin-2-yl]ethylamino]pyrimidin-4-yl]-4-[(1R)-1-hydroxyethyl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 90451876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).