3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]cyclohexan-1-one;bis(ethyl 2-[(1S)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-1-hydroxycyclohexyl]acetate);ethyl 2-[(1R)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-1-hydroxycyclohexyl]acetate;ethyl 2-[(1S)-3-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]amino]-1-hydroxycyclohexyl]acetate

C80H97Cl5F5N17O15S — CID 158994651

IUPAC3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]cyclohexan-1-one;bis(ethyl 2-[(1S)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-1-hydroxycyclohexyl]acetate);ethyl 2-[(1R)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-1-hydroxycyclohexyl]acetate;ethyl 2-[(1S)-3-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]amino]-1-hydroxycyclohexyl]acetate
SMILESCCOC(=O)C[C@@]1(O)CCCC(Nc2nc(Cl)ncc2F)C1.CCOC(=O)C[C@]1(O)CCCC(Nc2nc(-c3cn(S(=O)(=O)c4ccc(C)cc4)c4ncc(Cl)cc34)ncc2F)C1.CCOC(=O)C[C@]1(O)CCCC(Nc2nc(Cl)ncc2F)C1.CCOC(=O)C[C@]1(O)CCCC(Nc2nc(Cl)ncc2F)C1.O=C1CCCC(Nc2nc(Cl)ncc2F)C1
InChIInChI=1S/C28H29ClFN5O5S.3C14H19ClFN3O3.C10H11ClFN3O/c1-3-40-24(36)13-28(37)10-4-5-19(12-28)33-26-23(30)15-31-25(34-26)22-16-35(27-21(22)11-18(29)14-32-27)41(38,39)20-8-6-17(2)7-9-20;3*1-2-22-11(20)7-14(21)5-3-4-9(6-14)18-12-10(16)8-17-13(15)19-12;11-10-13-5-8(12)9(15-10)14-6-2-1-3-7(16)4-6/h6-9,11,14-16,19,37H,3-5,10,12-13H2,1-2H3,(H,31,33,34);3*8-9,21H,2-7H2,1H3,(H,17,18,19);5-6H,1-4H2,(H,13,14,15)/t19?,28-;3*9?,14-;/m0100./s1
InChIKeyJQOVQELSBZSQSM-IPAGGKKPSA-N
MW1841.08 g/mol
LogP13.99
Rot. Bonds25

About 3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]cyclohexan-1-one;bis(ethyl 2-[(1S)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-1-hydroxycyclohexyl]acetate);ethyl 2-[(1R)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-1-hydroxycyclohexyl]acetate;ethyl 2-[(1S)-3-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]amino]-1-hydroxycyclohexyl]acetate

3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]cyclohexan-1-one;bis(ethyl 2-[(1S)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-1-hydroxycyclohexyl]acetate);ethyl 2-[(1R)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-1-hydroxycyclohexyl]acetate;ethyl 2-[(1S)-3-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]amino]-1-hydroxycyclohexyl]acetate (PubChem CID 158994651) has the molecular formula C80H97Cl5F5N17O15S and a molecular weight of 1841.08 g/mol. Its IUPAC name is 3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]cyclohexan-1-one;bis(ethyl 2-[(1S)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-1-hydroxycyclohexyl]acetate);ethyl 2-[(1R)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-1-hydroxycyclohexyl]acetate;ethyl 2-[(1S)-3-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]amino]-1-hydroxycyclohexyl]acetate.

Molecular Properties

Compound Name3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]cyclohexan-1-one;bis(ethyl 2-[(1S)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-1-hydroxycyclohexyl]acetate);ethyl 2-[(1R)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-1-hydroxycyclohexyl]acetate;ethyl 2-[(1S)-3-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]amino]-1-hydroxycyclohexyl]acetate
PubChem CID158994651
Molecular FormulaC80H97Cl5F5N17O15S
Molecular Weight1841.08 g/mol
Exact Mass1837.54
IUPAC Name3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]cyclohexan-1-one;bis(ethyl 2-[(1S)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-1-hydroxycyclohexyl]acetate);ethyl 2-[(1R)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-1-hydroxycyclohexyl]acetate;ethyl 2-[(1S)-3-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]amino]-1-hydroxycyclohexyl]acetate
SMILESCCOC(=O)C[C@@]1(O)CCCC(Nc2nc(Cl)ncc2F)C1.CCOC(=O)C[C@]1(O)CCCC(Nc2nc(-c3cn(S(=O)(=O)c4ccc(C)cc4)c4ncc(Cl)cc34)ncc2F)C1.CCOC(=O)C[C@]1(O)CCCC(Nc2nc(Cl)ncc2F)C1.CCOC(=O)C[C@]1(O)CCCC(Nc2nc(Cl)ncc2F)C1.O=C1CCCC(Nc2nc(Cl)ncc2F)C1
InChIInChI=1S/C28H29ClFN5O5S.3C14H19ClFN3O3.C10H11ClFN3O/c1-3-40-24(36)13-28(37)10-4-5-19(12-28)33-26-23(30)15-31-25(34-26)22-16-35(27-21(22)11-18(29)14-32-27)41(38,39)20-8-6-17(2)7-9-20;3*1-2-22-11(20)7-14(21)5-3-4-9(6-14)18-12-10(16)8-17-13(15)19-12;11-10-13-5-8(12)9(15-10)14-6-2-1-3-7(16)4-6/h6-9,11,14-16,19,37H,3-5,10,12-13H2,1-2H3,(H,31,33,34);3*8-9,21H,2-7H2,1H3,(H,17,18,19);5-6H,1-4H2,(H,13,14,15)/t19?,28-;3*9?,14-;/m0100./s1
InChIKeyJQOVQELSBZSQSM-IPAGGKKPSA-N
XLogP13.99
TPSA444.20 Ų
H-Bond Donors9
H-Bond Acceptors32
Rotatable Bonds25
Heavy Atoms123
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001841.08
LogP ≤ 513.99
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1032

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze 3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]cyclohexan-1-one;bis(ethyl 2-[(1S)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-1-hydroxycyclohexyl]acetate);ethyl 2-[(1R)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-1-hydroxycyclohexyl]acetate;ethyl 2-[(1S)-3-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]amino]-1-hydroxycyclohexyl]acetate with MolForge

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Related Compounds

Ethyl 2-((1S,3S)-3-(5-fluoro-2-(5-fluoro-1-tosyl-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-ylamino)-1-hydroxycyclohexyl)propanoate
CID 68007759
ethyl 2-[(1R,3S)-3-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]-1-hydroxycyclohexyl]propanoate
CID 68007762
ethyl 2-((1R,3S)-3-(2-(5-chloro-1-tosyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-ylamino)-1-hydroxycyclohexyl)ethanoate
CID 68007943
ethyl 2-[(1S,3S)-3-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]amino]-1-hydroxycyclohexyl]acetate
CID 68007947
ethyl 2-[(1S)-3-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]amino]-1-hydroxycyclohexyl]acetate
CID 68101642
Ethyl 2-[3-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]amino]-3-hydroxycyclohexyl]acetate
CID 90384017
(1R)-3-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]amino]-1-hydroxycyclohexane-1-carboxylic acid
CID 90391830
trans-(1R,3S)-3-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]amino]-1-hydroxycyclohexane-1-carboxylic acid
CID 90391953
ethyl 2-[(1S,3S)-3-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoro-1,2-dihydropyrimidin-6-yl]amino]-1-hydroxycyclohexyl]acetate
CID 122518583
2-[(1S,3S)-3-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]-1-hydroxycyclohexyl]propanoic acid
CID 174980782
2-[(1R,3S)-3-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]amino]-1-hydroxycyclohexyl]acetic acid
CID 174980797
benzyl 1-methyl-2-oxocyclohexane-1-carboxylate;benzyl 2-oxocyclohexane-1-carboxylate;carbanide;cis-(1S,2S)-2-amino-1-methylcyclohexane-1-carboxylic acid;cis-benzyl (1S,2S)-2-(benzylamino)-1-methylcyclohexane-1-carboxylate;ethyl 2-oxocyclohexane-1-carboxylate;methanol;palladium;trans-(1S,2R)-2-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]methyl]-1-methylcyclohexane-1-carboxylic acid;trans-(1S,2R)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]methyl]-1-methylcyclohexane-1-carboxylic acid
CID 157096793

Frequently Asked Questions

What is the IUPAC name of 3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]cyclohexan-1-one;bis(ethyl 2-[(1S)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-1-hydroxycyclohexyl]acetate);ethyl 2-[(1R)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-1-hydroxycyclohexyl]acetate;ethyl 2-[(1S)-3-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]amino]-1-hydroxycyclohexyl]acetate?
The IUPAC name of 3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]cyclohexan-1-one;bis(ethyl 2-[(1S)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-1-hydroxycyclohexyl]acetate);ethyl 2-[(1R)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-1-hydroxycyclohexyl]acetate;ethyl 2-[(1S)-3-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]amino]-1-hydroxycyclohexyl]acetate (CID 158994651) is 3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]cyclohexan-1-one;bis(ethyl 2-[(1S)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-1-hydroxycyclohexyl]acetate);ethyl 2-[(1R)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-1-hydroxycyclohexyl]acetate;ethyl 2-[(1S)-3-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]amino]-1-hydroxycyclohexyl]acetate.
What is the SMILES notation for 3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]cyclohexan-1-one;bis(ethyl 2-[(1S)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-1-hydroxycyclohexyl]acetate);ethyl 2-[(1R)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-1-hydroxycyclohexyl]acetate;ethyl 2-[(1S)-3-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]amino]-1-hydroxycyclohexyl]acetate?
The canonical SMILES for 3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]cyclohexan-1-one;bis(ethyl 2-[(1S)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-1-hydroxycyclohexyl]acetate);ethyl 2-[(1R)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-1-hydroxycyclohexyl]acetate;ethyl 2-[(1S)-3-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]amino]-1-hydroxycyclohexyl]acetate is CCOC(=O)C[C@@]1(O)CCCC(Nc2nc(Cl)ncc2F)C1.CCOC(=O)C[C@]1(O)CCCC(Nc2nc(-c3cn(S(=O)(=O)c4ccc(C)cc4)c4ncc(Cl)cc34)ncc2F)C1.CCOC(=O)C[C@]1(O)CCCC(Nc2nc(Cl)ncc2F)C1.CCOC(=O)C[C@]1(O)CCCC(Nc2nc(Cl)ncc2F)C1.O=C1CCCC(Nc2nc(Cl)ncc2F)C1.
What is the InChIKey of 3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]cyclohexan-1-one;bis(ethyl 2-[(1S)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-1-hydroxycyclohexyl]acetate);ethyl 2-[(1R)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-1-hydroxycyclohexyl]acetate;ethyl 2-[(1S)-3-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]amino]-1-hydroxycyclohexyl]acetate?
The InChIKey is JQOVQELSBZSQSM-IPAGGKKPSA-N. The full InChI is InChI=1S/C28H29ClFN5O5S.3C14H19ClFN3O3.C10H11ClFN3O/c1-3-40-24(36)13-28(37)10-4-5-19(12-28)33-26-23(30)15-31-25(34-26)22-16-35(27-21(22)11-18(29)14-32-27)41(38,39)20-8-6-17(2)7-9-20;3*1-2-22-11(20)7-14(21)5-3-4-9(6-14)18-12-10(16)8-17-13(15)19-12;11-10-13-5-8(12)9(15-10)14-6-2-1-3-7(16)4-6/h6-9,11,14-16,19,37H,3-5,10,12-13H2,1-2H3,(H,31,33,34);3*8-9,21H,2-7H2,1H3,(H,17,18,19);5-6H,1-4H2,(H,13,14,15)/t19?,28-;3*9?,14-;/m0100./s1.
What are the key properties of 3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]cyclohexan-1-one;bis(ethyl 2-[(1S)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-1-hydroxycyclohexyl]acetate);ethyl 2-[(1R)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-1-hydroxycyclohexyl]acetate;ethyl 2-[(1S)-3-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]amino]-1-hydroxycyclohexyl]acetate?
3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]cyclohexan-1-one;bis(ethyl 2-[(1S)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-1-hydroxycyclohexyl]acetate);ethyl 2-[(1R)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-1-hydroxycyclohexyl]acetate;ethyl 2-[(1S)-3-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]amino]-1-hydroxycyclohexyl]acetate has a molecular weight of 1841.08 g/mol, XLogP of 13.99, 25 rotatable bonds, 9 hydrogen bond donors, and 32 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]cyclohexan-1-one;bis(ethyl 2-[(1S)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-1-hydroxycyclohexyl]acetate);ethyl 2-[(1R)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-1-hydroxycyclohexyl]acetate;ethyl 2-[(1S)-3-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]amino]-1-hydroxycyclohexyl]acetate is sourced from PubChem (CID 158994651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).