cis-methyl (1S,3R)-3-[[5-chloro-4-[3-(2-oxo-1-pyridinyl)phenyl]pyrimidin-2-yl]amino]cyclohexane-1-carboxylate

C23H23ClN4O3 — CID 172590226

IUPACcis-methyl (1S,3R)-3-[[5-chloro-4-[3-(2-oxo-1-pyridinyl)phenyl]pyrimidin-2-yl]amino]cyclohexane-1-carboxylate
SMILESCOC(=O)[C@H]1CCC[C@@H](Nc2ncc(Cl)c(-c3cccc(-n4ccccc4=O)c3)n2)C1
InChIInChI=1S/C23H23ClN4O3/c1-31-22(30)16-7-4-8-17(12-16)26-23-25-14-19(24)21(27-23)15-6-5-9-18(13-15)28-11-3-2-10-20(28)29/h2-3,5-6,9-11,13-14,16-17H,4,7-8,12H2,1H3,(H,25,26,27)/t16-,17+/m0/s1
InChIKeyKBWHLEHNGDVXJS-DLBZAZTESA-N
MW438.92 g/mol
LogP4.09
Rot. Bonds5

About cis-methyl (1S,3R)-3-[[5-chloro-4-[3-(2-oxo-1-pyridinyl)phenyl]pyrimidin-2-yl]amino]cyclohexane-1-carboxylate

cis-methyl (1S,3R)-3-[[5-chloro-4-[3-(2-oxo-1-pyridinyl)phenyl]pyrimidin-2-yl]amino]cyclohexane-1-carboxylate (PubChem CID 172590226) has the molecular formula C23H23ClN4O3 and a molecular weight of 438.92 g/mol. Its IUPAC name is cis-methyl (1S,3R)-3-[[5-chloro-4-[3-(2-oxo-1-pyridinyl)phenyl]pyrimidin-2-yl]amino]cyclohexane-1-carboxylate.

Molecular Properties

Compound Namecis-methyl (1S,3R)-3-[[5-chloro-4-[3-(2-oxo-1-pyridinyl)phenyl]pyrimidin-2-yl]amino]cyclohexane-1-carboxylate
PubChem CID172590226
Molecular FormulaC23H23ClN4O3
Molecular Weight438.92 g/mol
Exact Mass438.15
IUPAC Namecis-methyl (1S,3R)-3-[[5-chloro-4-[3-(2-oxo-1-pyridinyl)phenyl]pyrimidin-2-yl]amino]cyclohexane-1-carboxylate
SMILESCOC(=O)[C@H]1CCC[C@@H](Nc2ncc(Cl)c(-c3cccc(-n4ccccc4=O)c3)n2)C1
InChIInChI=1S/C23H23ClN4O3/c1-31-22(30)16-7-4-8-17(12-16)26-23-25-14-19(24)21(27-23)15-6-5-9-18(13-15)28-11-3-2-10-20(28)29/h2-3,5-6,9-11,13-14,16-17H,4,7-8,12H2,1H3,(H,25,26,27)/t16-,17+/m0/s1
InChIKeyKBWHLEHNGDVXJS-DLBZAZTESA-N
XLogP4.09
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.92
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze cis-methyl (1S,3R)-3-[[5-chloro-4-[3-(2-oxo-1-pyridinyl)phenyl]pyrimidin-2-yl]amino]cyclohexane-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

1-[3-[2-[(4-aminocyclohexyl)amino]-5-chloropyrimidin-4-yl]phenyl]pyridin-2-one
CID 172591905
cis-(1R,3S)-3-[[5-chloro-4-[3-(4-fluoro-2-oxo-1-pyridinyl)phenyl]pyrimidin-2-yl]amino]cyclohexane-1-carboxylic acid
CID 172592476
1-[3-[5-chloro-2-(methylamino)pyrimidin-4-yl]phenyl]pyridin-2-one
CID 172592255
3-[[5-fluoro-4-[3-(2-oxo-1-pyridinyl)phenyl]pyrimidin-2-yl]amino]cyclobutane-1-carboxylic acid
CID 172590805
1-[4-[[5-fluoro-4-[3-(2-oxo-1-pyridinyl)phenyl]pyrimidin-2-yl]amino]cyclohexyl]piperidine-4-carboxamide
CID 172592698
tert-butyl 2-[4-[[5-fluoro-4-[3-(2-oxo-1-pyridinyl)phenyl]pyrimidin-2-yl]amino]-2-oxopiperidin-1-yl]acetate
CID 172590921
cis-tert-butyl (1R,3S)-3-[[5-fluoro-4-[3-(2-oxopiperidin-1-yl)phenyl]pyrimidin-2-yl]amino]cyclohexane-1-carboxylate
CID 172591290
methyl 4-[[5-fluoro-4-[3-(2-oxopyrrolidin-1-yl)phenyl]pyrimidin-2-yl]amino]cyclohexane-1-carboxylate
CID 172591406
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
cis-(1S,3R)-3-[[5-chloro-4-(3-cyclohexa-1,3-dien-1-ylphenyl)pyrimidin-2-yl]amino]cyclohexane-1-carboxylic acid
CID 172591016
cis-(1S,3R)-3-[[5-chloro-4-(4-fluorophenyl)pyrimidin-2-yl]amino]cyclohexane-1-carboxamide
CID 172590648
[(3R)-3-[(5-chloro-4-pyridin-3-ylpyrimidin-2-yl)amino]cyclohexyl]carbamic acid
CID 118024247

Frequently Asked Questions

What is the IUPAC name of cis-methyl (1S,3R)-3-[[5-chloro-4-[3-(2-oxo-1-pyridinyl)phenyl]pyrimidin-2-yl]amino]cyclohexane-1-carboxylate?
The IUPAC name of cis-methyl (1S,3R)-3-[[5-chloro-4-[3-(2-oxo-1-pyridinyl)phenyl]pyrimidin-2-yl]amino]cyclohexane-1-carboxylate (CID 172590226) is cis-methyl (1S,3R)-3-[[5-chloro-4-[3-(2-oxo-1-pyridinyl)phenyl]pyrimidin-2-yl]amino]cyclohexane-1-carboxylate.
What is the SMILES notation for cis-methyl (1S,3R)-3-[[5-chloro-4-[3-(2-oxo-1-pyridinyl)phenyl]pyrimidin-2-yl]amino]cyclohexane-1-carboxylate?
The canonical SMILES for cis-methyl (1S,3R)-3-[[5-chloro-4-[3-(2-oxo-1-pyridinyl)phenyl]pyrimidin-2-yl]amino]cyclohexane-1-carboxylate is COC(=O)[C@H]1CCC[C@@H](Nc2ncc(Cl)c(-c3cccc(-n4ccccc4=O)c3)n2)C1.
What is the InChIKey of cis-methyl (1S,3R)-3-[[5-chloro-4-[3-(2-oxo-1-pyridinyl)phenyl]pyrimidin-2-yl]amino]cyclohexane-1-carboxylate?
The InChIKey is KBWHLEHNGDVXJS-DLBZAZTESA-N. The full InChI is InChI=1S/C23H23ClN4O3/c1-31-22(30)16-7-4-8-17(12-16)26-23-25-14-19(24)21(27-23)15-6-5-9-18(13-15)28-11-3-2-10-20(28)29/h2-3,5-6,9-11,13-14,16-17H,4,7-8,12H2,1H3,(H,25,26,27)/t16-,17+/m0/s1.
What are the key properties of cis-methyl (1S,3R)-3-[[5-chloro-4-[3-(2-oxo-1-pyridinyl)phenyl]pyrimidin-2-yl]amino]cyclohexane-1-carboxylate?
cis-methyl (1S,3R)-3-[[5-chloro-4-[3-(2-oxo-1-pyridinyl)phenyl]pyrimidin-2-yl]amino]cyclohexane-1-carboxylate has a molecular weight of 438.92 g/mol, XLogP of 4.09, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for cis-methyl (1S,3R)-3-[[5-chloro-4-[3-(2-oxo-1-pyridinyl)phenyl]pyrimidin-2-yl]amino]cyclohexane-1-carboxylate is sourced from PubChem (CID 172590226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).