(3S)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]cyclohexan-1-one;2-[(1S,3S)-3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-1-hydroxycyclohexyl]acetic acid;2-[(1S,3S)-3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-1-hydroxycyclohexyl]-N-methylacetamide;bis(ethyl 2-[(1S,3S)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-1-hydroxycyclohexyl]acetate);ethyl 2-[(1R,3S)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-1-hydroxycyclohexyl]acetate;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

C119H138Cl7F7N28O20S — CID 158340555

About (3S)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]cyclohexan-1-one;2-[(1S,3S)-3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-1-hydroxycyclohexyl]acetic acid;2-[(1S,3S)-3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-1-hydroxycyclohexyl]-N-methylacetamide;bis(ethyl 2-[(1S,3S)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-1-hydroxycyclohexyl]acetate);ethyl 2-[(1R,3S)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-1-hydroxycyclohexyl]acetate;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

(3S)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]cyclohexan-1-one;2-[(1S,3S)-3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-1-hydroxycyclohexyl]acetic acid;2-[(1S,3S)-3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-1-hydroxycyclohexyl]-N-methylacetamide;bis(ethyl 2-[(1S,3S)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-1-hydroxycyclohexyl]acetate);ethyl 2-[(1R,3S)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-1-hydroxycyclohexyl]acetate;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 (PubChem CID 158340555) has the molecular formula C119H138Cl7F7N28O20S and a molecular weight of 2693.81 g/mol. Its IUPAC name is (3S)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]cyclohexan-1-one;2-[(1S,3S)-3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-1-hydroxycyclohexyl]acetic acid;2-[(1S,3S)-3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-1-hydroxycyclohexyl]-N-methylacetamide;bis(ethyl 2-[(1S,3S)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-1-hydroxycyclohexyl]acetate);ethyl 2-[(1R,3S)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-1-hydroxycyclohexyl]acetate;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.

Molecular Properties

• Compound Name: (3S)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]cyclohexan-1-one;2-[(1S,3S)-3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-1-hydroxycyclohexyl]acetic acid;2-[(1S,3S)-3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-1-hydroxycyclohexyl]-N-methylacetamide;bis(ethyl 2-[(1S,3S)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-1-hydroxycyclohexyl]acetate);ethyl 2-[(1R,3S)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-1-hydroxycyclohexyl]acetate;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
• PubChem CID: 158340555
• Molecular Formula: C119H138Cl7F7N28O20S
• Molecular Weight: 2693.81 g/mol
• Exact Mass: 2688.81
• IUPAC Name: (3S)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]cyclohexan-1-one;2-[(1S,3S)-3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-1-hydroxycyclohexyl]acetic acid;2-[(1S,3S)-3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-1-hydroxycyclohexyl]-N-methylacetamide;bis(ethyl 2-[(1S,3S)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-1-hydroxycyclohexyl]acetate);ethyl 2-[(1R,3S)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-1-hydroxycyclohexyl]acetate;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
• SMILES: CCOC(=O)C[C@@]1(O)CCC[C@H](Nc2nc(Cl)ncc2F)C1.CCOC(=O)C[C@]1(O)CCC[C@H](Nc2nc(-c3cn(S(=O)(=O)c4ccc(C)cc4)c4ncc(Cl)cc34)ncc2F)C1.CCOC(=O)C[C@]1(O)CCC[C@H](Nc2nc(Cl)ncc2F)C1.CCOC(=O)C[C@]1(O)CCC[C@H](Nc2nc(Cl)ncc2F)C1.CNC(=O)C[C@]1(O)CCC[C@H](Nc2nc(-c3c[nH]c4ncc(Cl)cc34)ncc2F)C1.O=C(O)C[C@]1(O)CCC[C@H](Nc2nc(-c3c[nH]c4ncc(Cl)cc34)ncc2F)C1.O=C1CCC[C@H](Nc2nc(Cl)ncc2F)C1
• InChI: InChI=1S/C28H29ClFN5O5S.C20H22ClFN6O2.C19H19ClFN5O3.3C14H19ClFN3O3.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;1-23-16(29)7-20(30)4-2-3-12(6-20)27-19-15(22)10-26-18(28-19)14-9-25-17-13(14)5-11(21)8-24-17;20-10-4-12-13(8-23-16(12)22-7-10)17-24-9-14(21)18(26-17)25-11-2-1-3-19(29,5-11)6-15(27)28;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);5,8-10,12,30H,2-4,6-7H2,1H3,(H,23,29)(H,24,25)(H,26,27,28);4,7-9,11,29H,1-3,5-6H2,(H,22,23)(H,27,28)(H,24,25,26);3*8-9,21H,2-7H2,1H3,(H,17,18,19);5-6H,1-4H2,(H,13,14,15)/t19-,28-;12-,20-;11-,19-;9-,14+;2*9-,14-;6-/m0000000/s1
• InChIKey: GRCMONRXNXQJEL-KIEVLLGNSA-N
• XLogP: 20.39
• TPSA: 684.04 Ų
• H-Bond Donors: 17
• H-Bond Acceptors: 44
• Rotatable Bonds: 35
• Heavy Atoms: 182
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2693.81
LogP ≤ 5	20.39
H-Bond Donors ≤ 5	17
H-Bond Acceptors ≤ 10	44

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]cyclohexan-1-one;2-[(1S,3S)-3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-1-hydroxycyclohexyl]acetic acid;2-[(1S,3S)-3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-1-hydroxycyclohexyl]-N-methylacetamide;bis(ethyl 2-[(1S,3S)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-1-hydroxycyclohexyl]acetate);ethyl 2-[(1R,3S)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-1-hydroxycyclohexyl]acetate;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?

The IUPAC name of (3S)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]cyclohexan-1-one;2-[(1S,3S)-3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-1-hydroxycyclohexyl]acetic acid;2-[(1S,3S)-3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-1-hydroxycyclohexyl]-N-methylacetamide;bis(ethyl 2-[(1S,3S)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-1-hydroxycyclohexyl]acetate);ethyl 2-[(1R,3S)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-1-hydroxycyclohexyl]acetate;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 158340555) is (3S)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]cyclohexan-1-one;2-[(1S,3S)-3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-1-hydroxycyclohexyl]acetic acid;2-[(1S,3S)-3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-1-hydroxycyclohexyl]-N-methylacetamide;bis(ethyl 2-[(1S,3S)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-1-hydroxycyclohexyl]acetate);ethyl 2-[(1R,3S)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-1-hydroxycyclohexyl]acetate;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.

What is the SMILES notation for (3S)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]cyclohexan-1-one;2-[(1S,3S)-3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-1-hydroxycyclohexyl]acetic acid;2-[(1S,3S)-3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-1-hydroxycyclohexyl]-N-methylacetamide;bis(ethyl 2-[(1S,3S)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-1-hydroxycyclohexyl]acetate);ethyl 2-[(1R,3S)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-1-hydroxycyclohexyl]acetate;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?

The canonical SMILES for (3S)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]cyclohexan-1-one;2-[(1S,3S)-3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-1-hydroxycyclohexyl]acetic acid;2-[(1S,3S)-3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-1-hydroxycyclohexyl]-N-methylacetamide;bis(ethyl 2-[(1S,3S)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-1-hydroxycyclohexyl]acetate);ethyl 2-[(1R,3S)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-1-hydroxycyclohexyl]acetate;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 is CCOC(=O)C[C@@]1(O)CCC[C@H](Nc2nc(Cl)ncc2F)C1.CCOC(=O)C[C@]1(O)CCC[C@H](Nc2nc(-c3cn(S(=O)(=O)c4ccc(C)cc4)c4ncc(Cl)cc34)ncc2F)C1.CCOC(=O)C[C@]1(O)CCC[C@H](Nc2nc(Cl)ncc2F)C1.CCOC(=O)C[C@]1(O)CCC[C@H](Nc2nc(Cl)ncc2F)C1.CNC(=O)C[C@]1(O)CCC[C@H](Nc2nc(-c3c[nH]c4ncc(Cl)cc34)ncc2F)C1.O=C(O)C[C@]1(O)CCC[C@H](Nc2nc(-c3c[nH]c4ncc(Cl)cc34)ncc2F)C1.O=C1CCC[C@H](Nc2nc(Cl)ncc2F)C1.

What is the InChIKey of (3S)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]cyclohexan-1-one;2-[(1S,3S)-3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-1-hydroxycyclohexyl]acetic acid;2-[(1S,3S)-3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-1-hydroxycyclohexyl]-N-methylacetamide;bis(ethyl 2-[(1S,3S)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-1-hydroxycyclohexyl]acetate);ethyl 2-[(1R,3S)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-1-hydroxycyclohexyl]acetate;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?

The InChIKey is GRCMONRXNXQJEL-KIEVLLGNSA-N. The full InChI is InChI=1S/C28H29ClFN5O5S.C20H22ClFN6O2.C19H19ClFN5O3.3C14H19ClFN3O3.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;1-23-16(29)7-20(30)4-2-3-12(6-20)27-19-15(22)10-26-18(28-19)14-9-25-17-13(14)5-11(21)8-24-17;20-10-4-12-13(8-23-16(12)22-7-10)17-24-9-14(21)18(26-17)25-11-2-1-3-19(29,5-11)6-15(27)28;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);5,8-10,12,30H,2-4,6-7H2,1H3,(H,23,29)(H,24,25)(H,26,27,28);4,7-9,11,29H,1-3,5-6H2,(H,22,23)(H,27,28)(H,24,25,26);3*8-9,21H,2-7H2,1H3,(H,17,18,19);5-6H,1-4H2,(H,13,14,15)/t19-,28-;12-,20-;11-,19-;9-,14+;2*9-,14-;6-/m0000000/s1.

What are the key properties of (3S)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]cyclohexan-1-one;2-[(1S,3S)-3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-1-hydroxycyclohexyl]acetic acid;2-[(1S,3S)-3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-1-hydroxycyclohexyl]-N-methylacetamide;bis(ethyl 2-[(1S,3S)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-1-hydroxycyclohexyl]acetate);ethyl 2-[(1R,3S)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-1-hydroxycyclohexyl]acetate;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?

(3S)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]cyclohexan-1-one;2-[(1S,3S)-3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-1-hydroxycyclohexyl]acetic acid;2-[(1S,3S)-3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-1-hydroxycyclohexyl]-N-methylacetamide;bis(ethyl 2-[(1S,3S)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-1-hydroxycyclohexyl]acetate);ethyl 2-[(1R,3S)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-1-hydroxycyclohexyl]acetate;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 has a molecular weight of 2693.81 g/mol, XLogP of 20.39, 35 rotatable bonds, 17 hydrogen bond donors, and 44 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]cyclohexan-1-one;2-[(1S,3S)-3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-1-hydroxycyclohexyl]acetic acid;2-[(1S,3S)-3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-1-hydroxycyclohexyl]-N-methylacetamide;bis(ethyl 2-[(1S,3S)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-1-hydroxycyclohexyl]acetate);ethyl 2-[(1R,3S)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-1-hydroxycyclohexyl]acetate;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 is sourced from PubChem (CID 158340555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).