cis-(1R,3S)-3-[[5-fluoro-4-[3-(3-oxomorpholin-4-yl)phenyl]pyrimidin-2-yl]amino]cyclohexane-1-carboxamide

C21H24FN5O3 — CID 172591784

IUPACcis-(1R,3S)-3-[[5-fluoro-4-[3-(3-oxomorpholin-4-yl)phenyl]pyrimidin-2-yl]amino]cyclohexane-1-carboxamide
SMILESNC(=O)[C@@H]1CCC[C@H](Nc2ncc(F)c(-c3cccc(N4CCOCC4=O)c3)n2)C1
InChIInChI=1S/C21H24FN5O3/c22-17-11-24-21(25-15-5-1-4-14(9-15)20(23)29)26-19(17)13-3-2-6-16(10-13)27-7-8-30-12-18(27)28/h2-3,6,10-11,14-15H,1,4-5,7-9,12H2,(H2,23,29)(H,24,25,26)/t14-,15+/m1/s1
InChIKeyWQWGQUGDFAZDRD-CABCVRRESA-N
MW413.45 g/mol
LogP2.10
Rot. Bonds5

About cis-(1R,3S)-3-[[5-fluoro-4-[3-(3-oxomorpholin-4-yl)phenyl]pyrimidin-2-yl]amino]cyclohexane-1-carboxamide

cis-(1R,3S)-3-[[5-fluoro-4-[3-(3-oxomorpholin-4-yl)phenyl]pyrimidin-2-yl]amino]cyclohexane-1-carboxamide (PubChem CID 172591784) has the molecular formula C21H24FN5O3 and a molecular weight of 413.45 g/mol. Its IUPAC name is cis-(1R,3S)-3-[[5-fluoro-4-[3-(3-oxomorpholin-4-yl)phenyl]pyrimidin-2-yl]amino]cyclohexane-1-carboxamide.

Molecular Properties

Compound Namecis-(1R,3S)-3-[[5-fluoro-4-[3-(3-oxomorpholin-4-yl)phenyl]pyrimidin-2-yl]amino]cyclohexane-1-carboxamide
PubChem CID172591784
Molecular FormulaC21H24FN5O3
Molecular Weight413.45 g/mol
Exact Mass413.19
IUPAC Namecis-(1R,3S)-3-[[5-fluoro-4-[3-(3-oxomorpholin-4-yl)phenyl]pyrimidin-2-yl]amino]cyclohexane-1-carboxamide
SMILESNC(=O)[C@@H]1CCC[C@H](Nc2ncc(F)c(-c3cccc(N4CCOCC4=O)c3)n2)C1
InChIInChI=1S/C21H24FN5O3/c22-17-11-24-21(25-15-5-1-4-14(9-15)20(23)29)26-19(17)13-3-2-6-16(10-13)27-7-8-30-12-18(27)28/h2-3,6,10-11,14-15H,1,4-5,7-9,12H2,(H2,23,29)(H,24,25,26)/t14-,15+/m1/s1
InChIKeyWQWGQUGDFAZDRD-CABCVRRESA-N
XLogP2.10
TPSA110.44 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.45
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze cis-(1R,3S)-3-[[5-fluoro-4-[3-(3-oxomorpholin-4-yl)phenyl]pyrimidin-2-yl]amino]cyclohexane-1-carboxamide 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
4-[[5-fluoro-4-[3-(2-oxo-1,3-oxazolidin-3-yl)phenyl]pyrimidin-2-yl]amino]cyclohexane-1-carboxylic acid
CID 172592733
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-(3-oxomorpholin-4-yl)phenyl]pyrimidin-2-yl]amino]cyclohexyl] (4-nitrophenyl) carbonate
CID 172591870
1-[3-[2-[(1-acetylpiperidin-4-yl)amino]-5-fluoropyrimidin-4-yl]phenyl]pyrrolidin-2-one
CID 172592391
methyl 4-[[5-fluoro-4-[3-(2-oxopyrrolidin-1-yl)phenyl]pyrimidin-2-yl]amino]cyclohexane-1-carboxylate
CID 172591406
1-[4-[[5-fluoro-4-[3-(2-oxo-1-pyridinyl)phenyl]pyrimidin-2-yl]amino]cyclohexyl]piperidine-4-carboxamide
CID 172592698
trans-(1R,3R)-3-[[3-[3-fluoro-4-(3-oxomorpholin-4-yl)phenyl]triazolo[4,5-d]pyrimidin-5-yl]amino]cyclopentane-1-carboxamide
CID 90389986
3-[[5-fluoro-4-[3-(2-oxo-1-pyridinyl)phenyl]pyrimidin-2-yl]amino]cyclobutane-1-carboxylic acid
CID 172590805
tert-butyl 4-[[5-fluoro-4-[3-(2-oxo-1,3-oxazolidin-3-yl)phenyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate
CID 172591367
1-[1-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]piperidin-4-yl]-N-[4-[[5-fluoro-4-[3-(3-oxomorpholin-4-yl)phenyl]pyrimidin-2-yl]amino]cyclohexyl]piperidine-4-carboxamide
CID 172590673

Frequently Asked Questions

What is the IUPAC name of cis-(1R,3S)-3-[[5-fluoro-4-[3-(3-oxomorpholin-4-yl)phenyl]pyrimidin-2-yl]amino]cyclohexane-1-carboxamide?
The IUPAC name of cis-(1R,3S)-3-[[5-fluoro-4-[3-(3-oxomorpholin-4-yl)phenyl]pyrimidin-2-yl]amino]cyclohexane-1-carboxamide (CID 172591784) is cis-(1R,3S)-3-[[5-fluoro-4-[3-(3-oxomorpholin-4-yl)phenyl]pyrimidin-2-yl]amino]cyclohexane-1-carboxamide.
What is the SMILES notation for cis-(1R,3S)-3-[[5-fluoro-4-[3-(3-oxomorpholin-4-yl)phenyl]pyrimidin-2-yl]amino]cyclohexane-1-carboxamide?
The canonical SMILES for cis-(1R,3S)-3-[[5-fluoro-4-[3-(3-oxomorpholin-4-yl)phenyl]pyrimidin-2-yl]amino]cyclohexane-1-carboxamide is NC(=O)[C@@H]1CCC[C@H](Nc2ncc(F)c(-c3cccc(N4CCOCC4=O)c3)n2)C1.
What is the InChIKey of cis-(1R,3S)-3-[[5-fluoro-4-[3-(3-oxomorpholin-4-yl)phenyl]pyrimidin-2-yl]amino]cyclohexane-1-carboxamide?
The InChIKey is WQWGQUGDFAZDRD-CABCVRRESA-N. The full InChI is InChI=1S/C21H24FN5O3/c22-17-11-24-21(25-15-5-1-4-14(9-15)20(23)29)26-19(17)13-3-2-6-16(10-13)27-7-8-30-12-18(27)28/h2-3,6,10-11,14-15H,1,4-5,7-9,12H2,(H2,23,29)(H,24,25,26)/t14-,15+/m1/s1.
What are the key properties of cis-(1R,3S)-3-[[5-fluoro-4-[3-(3-oxomorpholin-4-yl)phenyl]pyrimidin-2-yl]amino]cyclohexane-1-carboxamide?
cis-(1R,3S)-3-[[5-fluoro-4-[3-(3-oxomorpholin-4-yl)phenyl]pyrimidin-2-yl]amino]cyclohexane-1-carboxamide has a molecular weight of 413.45 g/mol, XLogP of 2.10, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,3S)-3-[[5-fluoro-4-[3-(3-oxomorpholin-4-yl)phenyl]pyrimidin-2-yl]amino]cyclohexane-1-carboxamide is sourced from PubChem (CID 172591784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).