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

C21H23FN6O3 — CID 90451902

IUPAC(4R)-3-[2-[1-[3-fluoro-4-(4-methylpyrazol-1-yl)phenyl]ethylamino]pyrimidin-4-yl]-4-[(1R)-1-hydroxyethyl]-1,3-oxazolidin-2-one
SMILESCc1cnn(-c2ccc(C(C)Nc3nccc(N4C(=O)OC[C@@H]4[C@@H](C)O)n3)cc2F)c1
InChIInChI=1S/C21H23FN6O3/c1-12-9-24-27(10-12)17-5-4-15(8-16(17)22)13(2)25-20-23-7-6-19(26-20)28-18(14(3)29)11-31-21(28)30/h4-10,13-14,18,29H,11H2,1-3H3,(H,23,25,26)/t13?,14-,18-/m1/s1
InChIKeyXDTMKVBEWIAKJH-JDPNFYKBSA-N
MW426.45 g/mol
LogP2.99
Rot. Bonds6

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

(4R)-3-[2-[1-[3-fluoro-4-(4-methylpyrazol-1-yl)phenyl]ethylamino]pyrimidin-4-yl]-4-[(1R)-1-hydroxyethyl]-1,3-oxazolidin-2-one (PubChem CID 90451902) has the molecular formula C21H23FN6O3 and a molecular weight of 426.45 g/mol. Its IUPAC name is (4R)-3-[2-[1-[3-fluoro-4-(4-methylpyrazol-1-yl)phenyl]ethylamino]pyrimidin-4-yl]-4-[(1R)-1-hydroxyethyl]-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4R)-3-[2-[1-[3-fluoro-4-(4-methylpyrazol-1-yl)phenyl]ethylamino]pyrimidin-4-yl]-4-[(1R)-1-hydroxyethyl]-1,3-oxazolidin-2-one
PubChem CID90451902
Molecular FormulaC21H23FN6O3
Molecular Weight426.45 g/mol
Exact Mass426.18
IUPAC Name(4R)-3-[2-[1-[3-fluoro-4-(4-methylpyrazol-1-yl)phenyl]ethylamino]pyrimidin-4-yl]-4-[(1R)-1-hydroxyethyl]-1,3-oxazolidin-2-one
SMILESCc1cnn(-c2ccc(C(C)Nc3nccc(N4C(=O)OC[C@@H]4[C@@H](C)O)n3)cc2F)c1
InChIInChI=1S/C21H23FN6O3/c1-12-9-24-27(10-12)17-5-4-15(8-16(17)22)13(2)25-20-23-7-6-19(26-20)28-18(14(3)29)11-31-21(28)30/h4-10,13-14,18,29H,11H2,1-3H3,(H,23,25,26)/t13?,14-,18-/m1/s1
InChIKeyXDTMKVBEWIAKJH-JDPNFYKBSA-N
XLogP2.99
TPSA105.40 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.45
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of (4R)-3-[2-[1-[3-fluoro-4-(4-methylpyrazol-1-yl)phenyl]ethylamino]pyrimidin-4-yl]-4-[(1R)-1-hydroxyethyl]-1,3-oxazolidin-2-one?
The IUPAC name of (4R)-3-[2-[1-[3-fluoro-4-(4-methylpyrazol-1-yl)phenyl]ethylamino]pyrimidin-4-yl]-4-[(1R)-1-hydroxyethyl]-1,3-oxazolidin-2-one (CID 90451902) is (4R)-3-[2-[1-[3-fluoro-4-(4-methylpyrazol-1-yl)phenyl]ethylamino]pyrimidin-4-yl]-4-[(1R)-1-hydroxyethyl]-1,3-oxazolidin-2-one.
What is the SMILES notation for (4R)-3-[2-[1-[3-fluoro-4-(4-methylpyrazol-1-yl)phenyl]ethylamino]pyrimidin-4-yl]-4-[(1R)-1-hydroxyethyl]-1,3-oxazolidin-2-one?
The canonical SMILES for (4R)-3-[2-[1-[3-fluoro-4-(4-methylpyrazol-1-yl)phenyl]ethylamino]pyrimidin-4-yl]-4-[(1R)-1-hydroxyethyl]-1,3-oxazolidin-2-one is Cc1cnn(-c2ccc(C(C)Nc3nccc(N4C(=O)OC[C@@H]4[C@@H](C)O)n3)cc2F)c1.
What is the InChIKey of (4R)-3-[2-[1-[3-fluoro-4-(4-methylpyrazol-1-yl)phenyl]ethylamino]pyrimidin-4-yl]-4-[(1R)-1-hydroxyethyl]-1,3-oxazolidin-2-one?
The InChIKey is XDTMKVBEWIAKJH-JDPNFYKBSA-N. The full InChI is InChI=1S/C21H23FN6O3/c1-12-9-24-27(10-12)17-5-4-15(8-16(17)22)13(2)25-20-23-7-6-19(26-20)28-18(14(3)29)11-31-21(28)30/h4-10,13-14,18,29H,11H2,1-3H3,(H,23,25,26)/t13?,14-,18-/m1/s1.
What are the key properties of (4R)-3-[2-[1-[3-fluoro-4-(4-methylpyrazol-1-yl)phenyl]ethylamino]pyrimidin-4-yl]-4-[(1R)-1-hydroxyethyl]-1,3-oxazolidin-2-one?
(4R)-3-[2-[1-[3-fluoro-4-(4-methylpyrazol-1-yl)phenyl]ethylamino]pyrimidin-4-yl]-4-[(1R)-1-hydroxyethyl]-1,3-oxazolidin-2-one has a molecular weight of 426.45 g/mol, XLogP of 2.99, 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-[3-fluoro-4-(4-methylpyrazol-1-yl)phenyl]ethylamino]pyrimidin-4-yl]-4-[(1R)-1-hydroxyethyl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 90451902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).