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

C22H25FN6O2 — CID 90347621

IUPAC(4S)-3-[2-[1-[3-fluoro-4-(4-methylpyrazol-1-yl)phenyl]ethylamino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one
SMILESCc1cnn(-c2ccc(C(C)Nc3nccc(N4C(=O)OC[C@@H]4C(C)C)n3)cc2F)c1
InChIInChI=1S/C22H25FN6O2/c1-13(2)19-12-31-22(30)29(19)20-7-8-24-21(27-20)26-15(4)16-5-6-18(17(23)9-16)28-11-14(3)10-25-28/h5-11,13,15,19H,12H2,1-4H3,(H,24,26,27)/t15?,19-/m1/s1
InChIKeyQXWVWXLWPUQHOJ-XCWJXAQQSA-N
MW424.48 g/mol
LogP4.26
Rot. Bonds6

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

(4S)-3-[2-[1-[3-fluoro-4-(4-methylpyrazol-1-yl)phenyl]ethylamino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one (PubChem CID 90347621) has the molecular formula C22H25FN6O2 and a molecular weight of 424.48 g/mol. Its IUPAC name is (4S)-3-[2-[1-[3-fluoro-4-(4-methylpyrazol-1-yl)phenyl]ethylamino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4S)-3-[2-[1-[3-fluoro-4-(4-methylpyrazol-1-yl)phenyl]ethylamino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one
PubChem CID90347621
Molecular FormulaC22H25FN6O2
Molecular Weight424.48 g/mol
Exact Mass424.20
IUPAC Name(4S)-3-[2-[1-[3-fluoro-4-(4-methylpyrazol-1-yl)phenyl]ethylamino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one
SMILESCc1cnn(-c2ccc(C(C)Nc3nccc(N4C(=O)OC[C@@H]4C(C)C)n3)cc2F)c1
InChIInChI=1S/C22H25FN6O2/c1-13(2)19-12-31-22(30)29(19)20-7-8-24-21(27-20)26-15(4)16-5-6-18(17(23)9-16)28-11-14(3)10-25-28/h5-11,13,15,19H,12H2,1-4H3,(H,24,26,27)/t15?,19-/m1/s1
InChIKeyQXWVWXLWPUQHOJ-XCWJXAQQSA-N
XLogP4.26
TPSA85.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.48
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(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-[[[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
Pyrrolidinyl urea derivative 5
CID 71041284
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
N-[(1R)-1-(2,5-difluorophenyl)ethyl]-3-[1-(2-methoxyethyl)pyrazol-4-yl]pyrazolo[1,5-a]pyrimidin-5-amine
CID 168268870
(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

Frequently Asked Questions

What is the IUPAC name of (4S)-3-[2-[1-[3-fluoro-4-(4-methylpyrazol-1-yl)phenyl]ethylamino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one?
The IUPAC name of (4S)-3-[2-[1-[3-fluoro-4-(4-methylpyrazol-1-yl)phenyl]ethylamino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one (CID 90347621) is (4S)-3-[2-[1-[3-fluoro-4-(4-methylpyrazol-1-yl)phenyl]ethylamino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one.
What is the SMILES notation for (4S)-3-[2-[1-[3-fluoro-4-(4-methylpyrazol-1-yl)phenyl]ethylamino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one?
The canonical SMILES for (4S)-3-[2-[1-[3-fluoro-4-(4-methylpyrazol-1-yl)phenyl]ethylamino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one is Cc1cnn(-c2ccc(C(C)Nc3nccc(N4C(=O)OC[C@@H]4C(C)C)n3)cc2F)c1.
What is the InChIKey of (4S)-3-[2-[1-[3-fluoro-4-(4-methylpyrazol-1-yl)phenyl]ethylamino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one?
The InChIKey is QXWVWXLWPUQHOJ-XCWJXAQQSA-N. The full InChI is InChI=1S/C22H25FN6O2/c1-13(2)19-12-31-22(30)29(19)20-7-8-24-21(27-20)26-15(4)16-5-6-18(17(23)9-16)28-11-14(3)10-25-28/h5-11,13,15,19H,12H2,1-4H3,(H,24,26,27)/t15?,19-/m1/s1.
What are the key properties of (4S)-3-[2-[1-[3-fluoro-4-(4-methylpyrazol-1-yl)phenyl]ethylamino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one?
(4S)-3-[2-[1-[3-fluoro-4-(4-methylpyrazol-1-yl)phenyl]ethylamino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one has a molecular weight of 424.48 g/mol, XLogP of 4.26, 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-[3-fluoro-4-(4-methylpyrazol-1-yl)phenyl]ethylamino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one is sourced from PubChem (CID 90347621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).