(4S)-3-[2-[[(1S)-1-[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one

C22H25FN6O2 — CID 89489851

IUPAC(4S)-3-[2-[[(1S)-1-[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one
SMILESCc1nccn1-c1ccc([C@H](C)Nc2nccc(N3C(=O)OC[C@@H]3C(C)C)n2)cc1F
InChIInChI=1S/C22H25FN6O2/c1-13(2)19-12-31-22(30)29(19)20-7-8-25-21(27-20)26-14(3)16-5-6-18(17(23)11-16)28-10-9-24-15(28)4/h5-11,13-14,19H,12H2,1-4H3,(H,25,26,27)/t14-,19+/m0/s1
InChIKeyWWNNAYKHZOMCDU-IFXJQAMLSA-N
MW424.48 g/mol
LogP4.26
Rot. Bonds6

About (4S)-3-[2-[[(1S)-1-[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one

(4S)-3-[2-[[(1S)-1-[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one (PubChem CID 89489851) has the molecular formula C22H25FN6O2 and a molecular weight of 424.48 g/mol. Its IUPAC name is (4S)-3-[2-[[(1S)-1-[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4S)-3-[2-[[(1S)-1-[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one
PubChem CID89489851
Molecular FormulaC22H25FN6O2
Molecular Weight424.48 g/mol
Exact Mass424.20
IUPAC Name(4S)-3-[2-[[(1S)-1-[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one
SMILESCc1nccn1-c1ccc([C@H](C)Nc2nccc(N3C(=O)OC[C@@H]3C(C)C)n2)cc1F
InChIInChI=1S/C22H25FN6O2/c1-13(2)19-12-31-22(30)29(19)20-7-8-25-21(27-20)26-14(3)16-5-6-18(17(23)11-16)28-10-9-24-15(28)4/h5-11,13-14,19H,12H2,1-4H3,(H,25,26,27)/t14-,19+/m0/s1
InChIKeyWWNNAYKHZOMCDU-IFXJQAMLSA-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

Analyze (4S)-3-[2-[[(1S)-1-[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one with MolForge

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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
Gsk-3494245
CID 126571915
(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
2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-9-[(1R)-1-phenylethyl]-7H-purin-8-one
CID 54754557
(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
CID 153354202
CID 153354202
methyl N-(4-{6-[(2-methoxyethyl)amino]-9-(propan-2-yl)-9H-purin-2-yl}phenyl)carbamate
CID 23645301
US10323022, Example 511
CID 71041449
Butyl 4-(2-fluorophenyl)-7-oxo-3,6,8,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4-triene-12-carboxylate
CID 10927103
1-(2-(1H-imidazol-1-yl)-1-phenylethyl)-3-(1-((1-(4-(trifluoromethyl)phenyl)-1H-pyrrol-3-yl)methyl)piperidin-4-yl)urea
CID 11635187

Frequently Asked Questions

What is the IUPAC name of (4S)-3-[2-[[(1S)-1-[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one?
The IUPAC name of (4S)-3-[2-[[(1S)-1-[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one (CID 89489851) is (4S)-3-[2-[[(1S)-1-[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one.
What is the SMILES notation for (4S)-3-[2-[[(1S)-1-[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one?
The canonical SMILES for (4S)-3-[2-[[(1S)-1-[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one is Cc1nccn1-c1ccc([C@H](C)Nc2nccc(N3C(=O)OC[C@@H]3C(C)C)n2)cc1F.
What is the InChIKey of (4S)-3-[2-[[(1S)-1-[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one?
The InChIKey is WWNNAYKHZOMCDU-IFXJQAMLSA-N. The full InChI is InChI=1S/C22H25FN6O2/c1-13(2)19-12-31-22(30)29(19)20-7-8-25-21(27-20)26-14(3)16-5-6-18(17(23)11-16)28-10-9-24-15(28)4/h5-11,13-14,19H,12H2,1-4H3,(H,25,26,27)/t14-,19+/m0/s1.
What are the key properties of (4S)-3-[2-[[(1S)-1-[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one?
(4S)-3-[2-[[(1S)-1-[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]ethyl]amino]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-[[(1S)-1-[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one is sourced from PubChem (CID 89489851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).