cis-tert-butyl (1R,3S)-3-[[5-fluoro-4-[3-(2-oxo-1,3-oxazinan-3-yl)phenyl]pyrimidin-2-yl]amino]cyclohexane-1-carboxylate

C25H31FN4O4 — CID 172591380

IUPACcis-tert-butyl (1R,3S)-3-[[5-fluoro-4-[3-(2-oxo-1,3-oxazinan-3-yl)phenyl]pyrimidin-2-yl]amino]cyclohexane-1-carboxylate
SMILESCC(C)(C)OC(=O)[C@@H]1CCC[C@H](Nc2ncc(F)c(-c3cccc(N4CCCOC4=O)c3)n2)C1
InChIInChI=1S/C25H31FN4O4/c1-25(2,3)34-22(31)17-8-4-9-18(13-17)28-23-27-15-20(26)21(29-23)16-7-5-10-19(14-16)30-11-6-12-33-24(30)32/h5,7,10,14-15,17-18H,4,6,8-9,11-13H2,1-3H3,(H,27,28,29)/t17-,18+/m1/s1
InChIKeyFSDAEGVOXUNHGU-MSOLQXFVSA-N
MW470.55 g/mol
LogP4.94
Rot. Bonds5

About cis-tert-butyl (1R,3S)-3-[[5-fluoro-4-[3-(2-oxo-1,3-oxazinan-3-yl)phenyl]pyrimidin-2-yl]amino]cyclohexane-1-carboxylate

cis-tert-butyl (1R,3S)-3-[[5-fluoro-4-[3-(2-oxo-1,3-oxazinan-3-yl)phenyl]pyrimidin-2-yl]amino]cyclohexane-1-carboxylate (PubChem CID 172591380) has the molecular formula C25H31FN4O4 and a molecular weight of 470.55 g/mol. Its IUPAC name is cis-tert-butyl (1R,3S)-3-[[5-fluoro-4-[3-(2-oxo-1,3-oxazinan-3-yl)phenyl]pyrimidin-2-yl]amino]cyclohexane-1-carboxylate.

Molecular Properties

Compound Namecis-tert-butyl (1R,3S)-3-[[5-fluoro-4-[3-(2-oxo-1,3-oxazinan-3-yl)phenyl]pyrimidin-2-yl]amino]cyclohexane-1-carboxylate
PubChem CID172591380
Molecular FormulaC25H31FN4O4
Molecular Weight470.55 g/mol
Exact Mass470.23
IUPAC Namecis-tert-butyl (1R,3S)-3-[[5-fluoro-4-[3-(2-oxo-1,3-oxazinan-3-yl)phenyl]pyrimidin-2-yl]amino]cyclohexane-1-carboxylate
SMILESCC(C)(C)OC(=O)[C@@H]1CCC[C@H](Nc2ncc(F)c(-c3cccc(N4CCCOC4=O)c3)n2)C1
InChIInChI=1S/C25H31FN4O4/c1-25(2,3)34-22(31)17-8-4-9-18(13-17)28-23-27-15-20(26)21(29-23)16-7-5-10-19(14-16)30-11-6-12-33-24(30)32/h5,7,10,14-15,17-18H,4,6,8-9,11-13H2,1-3H3,(H,27,28,29)/t17-,18+/m1/s1
InChIKeyFSDAEGVOXUNHGU-MSOLQXFVSA-N
XLogP4.94
TPSA93.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.55
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze cis-tert-butyl (1R,3S)-3-[[5-fluoro-4-[3-(2-oxo-1,3-oxazinan-3-yl)phenyl]pyrimidin-2-yl]amino]cyclohexane-1-carboxylate with MolForge

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Related Compounds

cis-tert-butyl (1R,3S)-3-[[5-fluoro-4-[3-(2-oxopiperidin-1-yl)phenyl]pyrimidin-2-yl]amino]cyclohexane-1-carboxylate
CID 172591290
tert-butyl 4-[[5-fluoro-4-[3-(2-oxo-1,3-oxazolidin-3-yl)phenyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate
CID 172591367
cis-tert-butyl (1S,3R)-3-[[5-fluoro-4-[2-(3-oxomorpholin-4-yl)-4-pyridinyl]pyrimidin-2-yl]amino]cyclohexane-1-carboxylate
CID 172592556
4-[[5-fluoro-4-[3-(2-oxo-1,3-oxazolidin-3-yl)phenyl]pyrimidin-2-yl]amino]cyclohexane-1-carboxylic acid
CID 172592733
cis-(1R,3S)-3-[[5-fluoro-4-[3-(3-oxomorpholin-4-yl)phenyl]pyrimidin-2-yl]amino]cyclohexane-1-carboxamide
CID 172591784
tert-butyl N-[4-[[5-fluoro-4-[2-(2-oxo-1,3-oxazinan-3-yl)-4-pyridinyl]pyrimidin-2-yl]amino]cyclohexyl]carbamate
CID 172592087
methyl 4-[[5-fluoro-4-[3-(2-oxopyrrolidin-1-yl)phenyl]pyrimidin-2-yl]amino]cyclohexane-1-carboxylate
CID 172591406
1-[3-[2-[(1-acetylpiperidin-4-yl)amino]-5-fluoropyrimidin-4-yl]phenyl]pyrrolidin-2-one
CID 172592391
3-[3-[5-fluoro-2-(fluoroamino)pyrimidin-4-yl]phenyl]-1,3-oxazolidin-2-one
CID 172591924
tert-butyl 2-[4-[[5-fluoro-4-[3-(2-oxo-1-pyridinyl)phenyl]pyrimidin-2-yl]amino]-2-oxopiperidin-1-yl]acetate
CID 172590921
4-[4-[4-[[(3S)-2,6-dioxopiperidin-3-yl]amino]-2-fluorophenyl]piperazin-1-yl]-N-[4-[[5-fluoro-4-[3-(2-oxo-1,3-oxazinan-3-yl)phenyl]pyrimidin-2-yl]amino]cyclohexyl]cyclohexane-1-carboxamide
CID 172592217
3-[3-fluoro-4-[4-[[4-[4-[[5-fluoro-4-[3-(2-oxo-1,3-oxazinan-3-yl)phenyl]pyrimidin-2-yl]amino]cyclohexanecarbonyl]piperazin-1-yl]methyl]piperidin-1-yl]anilino]piperidine-2,6-dione
CID 172590401

Frequently Asked Questions

What is the IUPAC name of cis-tert-butyl (1R,3S)-3-[[5-fluoro-4-[3-(2-oxo-1,3-oxazinan-3-yl)phenyl]pyrimidin-2-yl]amino]cyclohexane-1-carboxylate?
The IUPAC name of cis-tert-butyl (1R,3S)-3-[[5-fluoro-4-[3-(2-oxo-1,3-oxazinan-3-yl)phenyl]pyrimidin-2-yl]amino]cyclohexane-1-carboxylate (CID 172591380) is cis-tert-butyl (1R,3S)-3-[[5-fluoro-4-[3-(2-oxo-1,3-oxazinan-3-yl)phenyl]pyrimidin-2-yl]amino]cyclohexane-1-carboxylate.
What is the SMILES notation for cis-tert-butyl (1R,3S)-3-[[5-fluoro-4-[3-(2-oxo-1,3-oxazinan-3-yl)phenyl]pyrimidin-2-yl]amino]cyclohexane-1-carboxylate?
The canonical SMILES for cis-tert-butyl (1R,3S)-3-[[5-fluoro-4-[3-(2-oxo-1,3-oxazinan-3-yl)phenyl]pyrimidin-2-yl]amino]cyclohexane-1-carboxylate is CC(C)(C)OC(=O)[C@@H]1CCC[C@H](Nc2ncc(F)c(-c3cccc(N4CCCOC4=O)c3)n2)C1.
What is the InChIKey of cis-tert-butyl (1R,3S)-3-[[5-fluoro-4-[3-(2-oxo-1,3-oxazinan-3-yl)phenyl]pyrimidin-2-yl]amino]cyclohexane-1-carboxylate?
The InChIKey is FSDAEGVOXUNHGU-MSOLQXFVSA-N. The full InChI is InChI=1S/C25H31FN4O4/c1-25(2,3)34-22(31)17-8-4-9-18(13-17)28-23-27-15-20(26)21(29-23)16-7-5-10-19(14-16)30-11-6-12-33-24(30)32/h5,7,10,14-15,17-18H,4,6,8-9,11-13H2,1-3H3,(H,27,28,29)/t17-,18+/m1/s1.
What are the key properties of cis-tert-butyl (1R,3S)-3-[[5-fluoro-4-[3-(2-oxo-1,3-oxazinan-3-yl)phenyl]pyrimidin-2-yl]amino]cyclohexane-1-carboxylate?
cis-tert-butyl (1R,3S)-3-[[5-fluoro-4-[3-(2-oxo-1,3-oxazinan-3-yl)phenyl]pyrimidin-2-yl]amino]cyclohexane-1-carboxylate has a molecular weight of 470.55 g/mol, XLogP of 4.94, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for cis-tert-butyl (1R,3S)-3-[[5-fluoro-4-[3-(2-oxo-1,3-oxazinan-3-yl)phenyl]pyrimidin-2-yl]amino]cyclohexane-1-carboxylate is sourced from PubChem (CID 172591380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).