(4S)-3-[2-[1-[1-(4-fluorophenyl)pyrazol-4-yl]ethylamino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one

C21H23FN6O2 — CID 89489967

IUPAC(4S)-3-[2-[1-[1-(4-fluorophenyl)pyrazol-4-yl]ethylamino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one
SMILESCC(Nc1nccc(N2C(=O)OC[C@@H]2C(C)C)n1)c1cnn(-c2ccc(F)cc2)c1
InChIInChI=1S/C21H23FN6O2/c1-13(2)18-12-30-21(29)28(18)19-8-9-23-20(26-19)25-14(3)15-10-24-27(11-15)17-6-4-16(22)5-7-17/h4-11,13-14,18H,12H2,1-3H3,(H,23,25,26)/t14?,18-/m1/s1
InChIKeyQFATVDJWCRBEEE-XPKAQORNSA-N
MW410.45 g/mol
LogP3.96
Rot. Bonds6

About (4S)-3-[2-[1-[1-(4-fluorophenyl)pyrazol-4-yl]ethylamino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one

(4S)-3-[2-[1-[1-(4-fluorophenyl)pyrazol-4-yl]ethylamino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one (PubChem CID 89489967) has the molecular formula C21H23FN6O2 and a molecular weight of 410.45 g/mol. Its IUPAC name is (4S)-3-[2-[1-[1-(4-fluorophenyl)pyrazol-4-yl]ethylamino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4S)-3-[2-[1-[1-(4-fluorophenyl)pyrazol-4-yl]ethylamino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one
PubChem CID89489967
Molecular FormulaC21H23FN6O2
Molecular Weight410.45 g/mol
Exact Mass410.19
IUPAC Name(4S)-3-[2-[1-[1-(4-fluorophenyl)pyrazol-4-yl]ethylamino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one
SMILESCC(Nc1nccc(N2C(=O)OC[C@@H]2C(C)C)n1)c1cnn(-c2ccc(F)cc2)c1
InChIInChI=1S/C21H23FN6O2/c1-13(2)18-12-30-21(29)28(18)19-8-9-23-20(26-19)25-14(3)15-10-24-27(11-15)17-6-4-16(22)5-7-17/h4-11,13-14,18H,12H2,1-3H3,(H,23,25,26)/t14?,18-/m1/s1
InChIKeyQFATVDJWCRBEEE-XPKAQORNSA-N
XLogP3.96
TPSA85.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.45
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(4s)-3-(2-{[(1s)-1-Phenylethyl]amino}pyrimidin-4-Yl)-4-(Propan-2-Yl)-1,3-Oxazolidin-2-One
CID 89490055
8-[[[1-(2-Fluorophenyl)pyrazol-3-yl]amino]methyl]-3-pyridin-2-yl-1-oxa-3-azaspiro[4.5]decan-2-one
CID 24994659
(4R)-3-[2-[[(1S)-1-[1-[4-(difluoromethyl)phenyl]imidazol-4-yl]ethyl]amino]pyrimidin-4-yl]-4-[(1S)-1-fluoroethyl]-1,3-oxazolidin-2-one
CID 90454349
US10323022, Example 511
CID 71041449
Pyrrolidinyl urea derivative 11
CID 118128775
8-[[[1-(2-Fluorophenyl)pyrazol-4-yl]amino]methyl]-3-pyrazin-2-yl-1-oxa-3-azaspiro[4.5]decan-2-one
CID 52941430
8-[[[1-(2-Fluorophenyl)pyrazol-4-yl]amino]methyl]-3-pyrimidin-5-yl-1-oxa-3-azaspiro[4.5]decan-2-one
CID 52944983
(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
(S)-3-(6-Chloro-2-(((S)-1-(1-(4-fluorophenyl)-1H-imidazol-4-yl)ethyl)amino)pyrimidin-4-yl)-4-cyclopropyloxazolidin-2-one
CID 118716664
N-[4-[[2-(3,5-difluoroanilino)-5-[1-(2-hydroxyethyl)pyrazol-4-yl]pyrimidin-4-yl]amino]cyclohexyl]-2,2,2-trifluoroacetamide
CID 146440844

Frequently Asked Questions

What is the IUPAC name of (4S)-3-[2-[1-[1-(4-fluorophenyl)pyrazol-4-yl]ethylamino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one?
The IUPAC name of (4S)-3-[2-[1-[1-(4-fluorophenyl)pyrazol-4-yl]ethylamino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one (CID 89489967) is (4S)-3-[2-[1-[1-(4-fluorophenyl)pyrazol-4-yl]ethylamino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one.
What is the SMILES notation for (4S)-3-[2-[1-[1-(4-fluorophenyl)pyrazol-4-yl]ethylamino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one?
The canonical SMILES for (4S)-3-[2-[1-[1-(4-fluorophenyl)pyrazol-4-yl]ethylamino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one is CC(Nc1nccc(N2C(=O)OC[C@@H]2C(C)C)n1)c1cnn(-c2ccc(F)cc2)c1.
What is the InChIKey of (4S)-3-[2-[1-[1-(4-fluorophenyl)pyrazol-4-yl]ethylamino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one?
The InChIKey is QFATVDJWCRBEEE-XPKAQORNSA-N. The full InChI is InChI=1S/C21H23FN6O2/c1-13(2)18-12-30-21(29)28(18)19-8-9-23-20(26-19)25-14(3)15-10-24-27(11-15)17-6-4-16(22)5-7-17/h4-11,13-14,18H,12H2,1-3H3,(H,23,25,26)/t14?,18-/m1/s1.
What are the key properties of (4S)-3-[2-[1-[1-(4-fluorophenyl)pyrazol-4-yl]ethylamino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one?
(4S)-3-[2-[1-[1-(4-fluorophenyl)pyrazol-4-yl]ethylamino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one has a molecular weight of 410.45 g/mol, XLogP of 3.96, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-3-[2-[1-[1-(4-fluorophenyl)pyrazol-4-yl]ethylamino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one is sourced from PubChem (CID 89489967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).