(3aS)-3-[5-fluoro-2-[[(1S)-1-piperidin-4-ylethyl]amino]pyrimidin-4-yl]-4,6,6-trimethyl-4,6a-dihydro-3aH-furo[3,4-d][1,3]oxazol-2-one

C19H28FN5O3 — CID 149198763

IUPAC(3aS)-3-[5-fluoro-2-[[(1S)-1-piperidin-4-ylethyl]amino]pyrimidin-4-yl]-4,6,6-trimethyl-4,6a-dihydro-3aH-furo[3,4-d][1,3]oxazol-2-one
SMILESCC1OC(C)(C)C2OC(=O)N(c3nc(N[C@@H](C)C4CCNCC4)ncc3F)[C@@H]12
InChIInChI=1S/C19H28FN5O3/c1-10(12-5-7-21-8-6-12)23-17-22-9-13(20)16(24-17)25-14-11(2)28-19(3,4)15(14)27-18(25)26/h9-12,14-15,21H,5-8H2,1-4H3,(H,22,23,24)/t10-,11?,14-,15?/m0/s1
InChIKeyXEGSXQIEXRTUSJ-UZBKSZPOSA-N
MW393.46 g/mol
LogP2.31
Rot. Bonds4

About (3aS)-3-[5-fluoro-2-[[(1S)-1-piperidin-4-ylethyl]amino]pyrimidin-4-yl]-4,6,6-trimethyl-4,6a-dihydro-3aH-furo[3,4-d][1,3]oxazol-2-one

(3aS)-3-[5-fluoro-2-[[(1S)-1-piperidin-4-ylethyl]amino]pyrimidin-4-yl]-4,6,6-trimethyl-4,6a-dihydro-3aH-furo[3,4-d][1,3]oxazol-2-one (PubChem CID 149198763) has the molecular formula C19H28FN5O3 and a molecular weight of 393.46 g/mol. Its IUPAC name is (3aS)-3-[5-fluoro-2-[[(1S)-1-piperidin-4-ylethyl]amino]pyrimidin-4-yl]-4,6,6-trimethyl-4,6a-dihydro-3aH-furo[3,4-d][1,3]oxazol-2-one.

Molecular Properties

Compound Name(3aS)-3-[5-fluoro-2-[[(1S)-1-piperidin-4-ylethyl]amino]pyrimidin-4-yl]-4,6,6-trimethyl-4,6a-dihydro-3aH-furo[3,4-d][1,3]oxazol-2-one
PubChem CID149198763
Molecular FormulaC19H28FN5O3
Molecular Weight393.46 g/mol
Exact Mass393.22
IUPAC Name(3aS)-3-[5-fluoro-2-[[(1S)-1-piperidin-4-ylethyl]amino]pyrimidin-4-yl]-4,6,6-trimethyl-4,6a-dihydro-3aH-furo[3,4-d][1,3]oxazol-2-one
SMILESCC1OC(C)(C)C2OC(=O)N(c3nc(N[C@@H](C)C4CCNCC4)ncc3F)[C@@H]12
InChIInChI=1S/C19H28FN5O3/c1-10(12-5-7-21-8-6-12)23-17-22-9-13(20)16(24-17)25-14-11(2)28-19(3,4)15(14)27-18(25)26/h9-12,14-15,21H,5-8H2,1-4H3,(H,22,23,24)/t10-,11?,14-,15?/m0/s1
InChIKeyXEGSXQIEXRTUSJ-UZBKSZPOSA-N
XLogP2.31
TPSA88.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.46
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (3aS)-3-[5-fluoro-2-[[(1S)-1-piperidin-4-ylethyl]amino]pyrimidin-4-yl]-4,6,6-trimethyl-4,6a-dihydro-3aH-furo[3,4-d][1,3]oxazol-2-one with MolForge

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Related Compounds

(R)-4-((S)-1-(tert-butoxy)ethyl)-3-(5-fluoro-2-(((S)-1-(piperidin-4-yl)ethyl)amino)pyrimidin-4-yl)oxazolidin-2-one
CID 90417340
3-[5-fluoro-2-[[(1S)-1-piperidin-4-ylethyl]amino]pyrimidin-4-yl]-4-[(1S)-1-[(2-methylpropan-2-yl)oxy]ethyl]-1,3-oxazolidin-2-one
CID 90417341
(4R)-3-[5-fluoro-2-[[(1S)-1-piperidin-4-ylethyl]amino]pyrimidin-4-yl]-4-[1-[(2-methylpropan-2-yl)oxy]ethyl]-1,3-oxazolidin-2-one
CID 90451789
3-[5-fluoro-2-[[(1S)-1-piperidin-4-ylethyl]amino]pyrimidin-4-yl]-4-[(1R)-1-[(2-methylpropan-2-yl)oxy]ethyl]-1,3-oxazolidin-2-one
CID 129287676
methyl (2R,3S,3aR,6aR)-3-amino-2-[[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]oxymethyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-1-carboxylate
CID 169024447
N-{(3S*,4R*)-1-[5-fluoro-4-(4-morpholinyl)-2-pyrimidinyl]-4-propyl-3-pyrrolidinyl}acetamide
CID 70741640
N-[1-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-4-propylpyrrolidin-3-yl]acetamide
CID 77851305
[(3R,5R)-3-[(5-fluoropyrimidin-2-yl)amino]-1-oxa-9-azaspiro[4.5]decan-9-yl]-pyrrolidin-1-ylmethanone
CID 97371858
[(3S,5R)-3-[(5-fluoropyrimidin-2-yl)amino]-1-oxa-9-azaspiro[4.5]decan-9-yl]-pyrrolidin-1-ylmethanone
CID 97371859
[(3R,5S)-3-[(5-fluoropyrimidin-2-yl)amino]-1-oxa-9-azaspiro[4.5]decan-9-yl]-pyrrolidin-1-ylmethanone
CID 97371860
[(3S,5S)-3-[(5-fluoropyrimidin-2-yl)amino]-1-oxa-9-azaspiro[4.5]decan-9-yl]-pyrrolidin-1-ylmethanone
CID 97371861
3-[[(3R,3aS,6aS)-5-(5-fluoropyrimidin-2-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]-1,1-dimethylurea
CID 124239120

Frequently Asked Questions

What is the IUPAC name of (3aS)-3-[5-fluoro-2-[[(1S)-1-piperidin-4-ylethyl]amino]pyrimidin-4-yl]-4,6,6-trimethyl-4,6a-dihydro-3aH-furo[3,4-d][1,3]oxazol-2-one?
The IUPAC name of (3aS)-3-[5-fluoro-2-[[(1S)-1-piperidin-4-ylethyl]amino]pyrimidin-4-yl]-4,6,6-trimethyl-4,6a-dihydro-3aH-furo[3,4-d][1,3]oxazol-2-one (CID 149198763) is (3aS)-3-[5-fluoro-2-[[(1S)-1-piperidin-4-ylethyl]amino]pyrimidin-4-yl]-4,6,6-trimethyl-4,6a-dihydro-3aH-furo[3,4-d][1,3]oxazol-2-one.
What is the SMILES notation for (3aS)-3-[5-fluoro-2-[[(1S)-1-piperidin-4-ylethyl]amino]pyrimidin-4-yl]-4,6,6-trimethyl-4,6a-dihydro-3aH-furo[3,4-d][1,3]oxazol-2-one?
The canonical SMILES for (3aS)-3-[5-fluoro-2-[[(1S)-1-piperidin-4-ylethyl]amino]pyrimidin-4-yl]-4,6,6-trimethyl-4,6a-dihydro-3aH-furo[3,4-d][1,3]oxazol-2-one is CC1OC(C)(C)C2OC(=O)N(c3nc(N[C@@H](C)C4CCNCC4)ncc3F)[C@@H]12.
What is the InChIKey of (3aS)-3-[5-fluoro-2-[[(1S)-1-piperidin-4-ylethyl]amino]pyrimidin-4-yl]-4,6,6-trimethyl-4,6a-dihydro-3aH-furo[3,4-d][1,3]oxazol-2-one?
The InChIKey is XEGSXQIEXRTUSJ-UZBKSZPOSA-N. The full InChI is InChI=1S/C19H28FN5O3/c1-10(12-5-7-21-8-6-12)23-17-22-9-13(20)16(24-17)25-14-11(2)28-19(3,4)15(14)27-18(25)26/h9-12,14-15,21H,5-8H2,1-4H3,(H,22,23,24)/t10-,11?,14-,15?/m0/s1.
What are the key properties of (3aS)-3-[5-fluoro-2-[[(1S)-1-piperidin-4-ylethyl]amino]pyrimidin-4-yl]-4,6,6-trimethyl-4,6a-dihydro-3aH-furo[3,4-d][1,3]oxazol-2-one?
(3aS)-3-[5-fluoro-2-[[(1S)-1-piperidin-4-ylethyl]amino]pyrimidin-4-yl]-4,6,6-trimethyl-4,6a-dihydro-3aH-furo[3,4-d][1,3]oxazol-2-one has a molecular weight of 393.46 g/mol, XLogP of 2.31, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS)-3-[5-fluoro-2-[[(1S)-1-piperidin-4-ylethyl]amino]pyrimidin-4-yl]-4,6,6-trimethyl-4,6a-dihydro-3aH-furo[3,4-d][1,3]oxazol-2-one is sourced from PubChem (CID 149198763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).