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

C24H30FN5O4 — CID 172592556

IUPACcis-tert-butyl (1S,3R)-3-[[5-fluoro-4-[2-(3-oxomorpholin-4-yl)-4-pyridinyl]pyrimidin-2-yl]amino]cyclohexane-1-carboxylate
SMILESCC(C)(C)OC(=O)[C@H]1CCC[C@@H](Nc2ncc(F)c(-c3ccnc(N4CCOCC4=O)c3)n2)C1
InChIInChI=1S/C24H30FN5O4/c1-24(2,3)34-22(32)16-5-4-6-17(11-16)28-23-27-13-18(25)21(29-23)15-7-8-26-19(12-15)30-9-10-33-14-20(30)31/h7-8,12-13,16-17H,4-6,9-11,14H2,1-3H3,(H,27,28,29)/t16-,17+/m0/s1
InChIKeyMTQGLLOQSPMGMZ-DLBZAZTESA-N
MW471.53 g/mol
LogP3.35
Rot. Bonds5

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

cis-tert-butyl (1S,3R)-3-[[5-fluoro-4-[2-(3-oxomorpholin-4-yl)-4-pyridinyl]pyrimidin-2-yl]amino]cyclohexane-1-carboxylate (PubChem CID 172592556) has the molecular formula C24H30FN5O4 and a molecular weight of 471.53 g/mol. Its IUPAC name is cis-tert-butyl (1S,3R)-3-[[5-fluoro-4-[2-(3-oxomorpholin-4-yl)-4-pyridinyl]pyrimidin-2-yl]amino]cyclohexane-1-carboxylate.

Molecular Properties

Compound Namecis-tert-butyl (1S,3R)-3-[[5-fluoro-4-[2-(3-oxomorpholin-4-yl)-4-pyridinyl]pyrimidin-2-yl]amino]cyclohexane-1-carboxylate
PubChem CID172592556
Molecular FormulaC24H30FN5O4
Molecular Weight471.53 g/mol
Exact Mass471.23
IUPAC Namecis-tert-butyl (1S,3R)-3-[[5-fluoro-4-[2-(3-oxomorpholin-4-yl)-4-pyridinyl]pyrimidin-2-yl]amino]cyclohexane-1-carboxylate
SMILESCC(C)(C)OC(=O)[C@H]1CCC[C@@H](Nc2ncc(F)c(-c3ccnc(N4CCOCC4=O)c3)n2)C1
InChIInChI=1S/C24H30FN5O4/c1-24(2,3)34-22(32)16-5-4-6-17(11-16)28-23-27-13-18(25)21(29-23)15-7-8-26-19(12-15)30-9-10-33-14-20(30)31/h7-8,12-13,16-17H,4-6,9-11,14H2,1-3H3,(H,27,28,29)/t16-,17+/m0/s1
InChIKeyMTQGLLOQSPMGMZ-DLBZAZTESA-N
XLogP3.35
TPSA106.54 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.53
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze cis-tert-butyl (1S,3R)-3-[[5-fluoro-4-[2-(3-oxomorpholin-4-yl)-4-pyridinyl]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
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
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
cis-(1R,3S)-3-[[5-fluoro-4-[3-(3-oxomorpholin-4-yl)phenyl]pyrimidin-2-yl]amino]cyclohexane-1-carboxamide
CID 172591784
1-[4-[2-[(4-aminocyclohexyl)amino]-5-fluoropyrimidin-4-yl]-2-pyridinyl]pyrrolidin-2-one
CID 172590166
N-[4-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]piperidin-1-yl]cyclohexyl]-4-[[5-fluoro-4-[2-(3-oxomorpholin-4-yl)-4-pyridinyl]pyrimidin-2-yl]amino]cyclohexane-1-carboxamide;molecular hydrogen
CID 172591742
tert-butyl 4-[[5-fluoro-4-[3-(2-oxo-1,3-oxazolidin-3-yl)phenyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate
CID 172591367
tert-butyl N-[4-[[5-fluoro-4-[2-(1-hydroxycyclobutyl)-4-pyridinyl]pyrimidin-2-yl]amino]cyclohexyl]carbamate
CID 172591913
4-[[5-fluoro-4-[2-(2-oxo-1-pyridinyl)-4-pyridinyl]pyrimidin-2-yl]amino]cyclohexane-1-carboxylic acid
CID 172591860
methyl 4-[[5-fluoro-4-[3-(2-oxopyrrolidin-1-yl)phenyl]pyrimidin-2-yl]amino]cyclohexane-1-carboxylate
CID 172591406
tert-butyl 2-[4-[[5-fluoro-4-[3-(2-oxo-1-pyridinyl)phenyl]pyrimidin-2-yl]amino]-2-oxopiperidin-1-yl]acetate
CID 172590921
1-[3-[2-[(1-acetylpiperidin-4-yl)amino]-5-fluoropyrimidin-4-yl]phenyl]pyrrolidin-2-one
CID 172592391

Frequently Asked Questions

What is the IUPAC name of cis-tert-butyl (1S,3R)-3-[[5-fluoro-4-[2-(3-oxomorpholin-4-yl)-4-pyridinyl]pyrimidin-2-yl]amino]cyclohexane-1-carboxylate?
The IUPAC name of 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) is cis-tert-butyl (1S,3R)-3-[[5-fluoro-4-[2-(3-oxomorpholin-4-yl)-4-pyridinyl]pyrimidin-2-yl]amino]cyclohexane-1-carboxylate.
What is the SMILES notation for cis-tert-butyl (1S,3R)-3-[[5-fluoro-4-[2-(3-oxomorpholin-4-yl)-4-pyridinyl]pyrimidin-2-yl]amino]cyclohexane-1-carboxylate?
The canonical SMILES for cis-tert-butyl (1S,3R)-3-[[5-fluoro-4-[2-(3-oxomorpholin-4-yl)-4-pyridinyl]pyrimidin-2-yl]amino]cyclohexane-1-carboxylate is CC(C)(C)OC(=O)[C@H]1CCC[C@@H](Nc2ncc(F)c(-c3ccnc(N4CCOCC4=O)c3)n2)C1.
What is the InChIKey of cis-tert-butyl (1S,3R)-3-[[5-fluoro-4-[2-(3-oxomorpholin-4-yl)-4-pyridinyl]pyrimidin-2-yl]amino]cyclohexane-1-carboxylate?
The InChIKey is MTQGLLOQSPMGMZ-DLBZAZTESA-N. The full InChI is InChI=1S/C24H30FN5O4/c1-24(2,3)34-22(32)16-5-4-6-17(11-16)28-23-27-13-18(25)21(29-23)15-7-8-26-19(12-15)30-9-10-33-14-20(30)31/h7-8,12-13,16-17H,4-6,9-11,14H2,1-3H3,(H,27,28,29)/t16-,17+/m0/s1.
What are the key properties of cis-tert-butyl (1S,3R)-3-[[5-fluoro-4-[2-(3-oxomorpholin-4-yl)-4-pyridinyl]pyrimidin-2-yl]amino]cyclohexane-1-carboxylate?
cis-tert-butyl (1S,3R)-3-[[5-fluoro-4-[2-(3-oxomorpholin-4-yl)-4-pyridinyl]pyrimidin-2-yl]amino]cyclohexane-1-carboxylate has a molecular weight of 471.53 g/mol, XLogP of 3.35, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for cis-tert-butyl (1S,3R)-3-[[5-fluoro-4-[2-(3-oxomorpholin-4-yl)-4-pyridinyl]pyrimidin-2-yl]amino]cyclohexane-1-carboxylate is sourced from PubChem (CID 172592556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).