3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]cyclohexan-1-one;7-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-3-methyl-1-oxa-3-azaspiro[4.5]decan-2-one;7-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-1-oxa-3-azaspiro[4.5]decan-2-one;7-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]amino]-3-methyl-1-oxa-3-azaspiro[4.5]decan-2-one;7-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-3-methyl-1-oxa-3-azaspiro[4.5]decan-2-one;ethyl 2-[(1R)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-1-hydroxycyclohexyl]acetate

C96H106Cl6F6N26O14S — CID 158924076

About 3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]cyclohexan-1-one;7-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-3-methyl-1-oxa-3-azaspiro[4.5]decan-2-one;7-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-1-oxa-3-azaspiro[4.5]decan-2-one;7-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]amino]-3-methyl-1-oxa-3-azaspiro[4.5]decan-2-one;7-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-3-methyl-1-oxa-3-azaspiro[4.5]decan-2-one;ethyl 2-[(1R)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-1-hydroxycyclohexyl]acetate

3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]cyclohexan-1-one;7-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-3-methyl-1-oxa-3-azaspiro[4.5]decan-2-one;7-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-1-oxa-3-azaspiro[4.5]decan-2-one;7-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]amino]-3-methyl-1-oxa-3-azaspiro[4.5]decan-2-one;7-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-3-methyl-1-oxa-3-azaspiro[4.5]decan-2-one;ethyl 2-[(1R)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-1-hydroxycyclohexyl]acetate (PubChem CID 158924076) has the molecular formula C96H106Cl6F6N26O14S and a molecular weight of 2206.84 g/mol. Its IUPAC name is 3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]cyclohexan-1-one;7-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-3-methyl-1-oxa-3-azaspiro[4.5]decan-2-one;7-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-1-oxa-3-azaspiro[4.5]decan-2-one;7-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]amino]-3-methyl-1-oxa-3-azaspiro[4.5]decan-2-one;7-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-3-methyl-1-oxa-3-azaspiro[4.5]decan-2-one;ethyl 2-[(1R)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-1-hydroxycyclohexyl]acetate.

Molecular Properties

• Compound Name: 3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]cyclohexan-1-one;7-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-3-methyl-1-oxa-3-azaspiro[4.5]decan-2-one;7-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-1-oxa-3-azaspiro[4.5]decan-2-one;7-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]amino]-3-methyl-1-oxa-3-azaspiro[4.5]decan-2-one;7-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-3-methyl-1-oxa-3-azaspiro[4.5]decan-2-one;ethyl 2-[(1R)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-1-hydroxycyclohexyl]acetate
• PubChem CID: 158924076
• Molecular Formula: C96H106Cl6F6N26O14S
• Molecular Weight: 2206.84 g/mol
• Exact Mass: 2202.61
• IUPAC Name: 3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]cyclohexan-1-one;7-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-3-methyl-1-oxa-3-azaspiro[4.5]decan-2-one;7-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-1-oxa-3-azaspiro[4.5]decan-2-one;7-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]amino]-3-methyl-1-oxa-3-azaspiro[4.5]decan-2-one;7-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-3-methyl-1-oxa-3-azaspiro[4.5]decan-2-one;ethyl 2-[(1R)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-1-hydroxycyclohexyl]acetate
• SMILES: CCOC(=O)C[C@@]1(O)CCCC(Nc2nc(Cl)ncc2F)C1.CN1CC2(CCCC(Nc3nc(-c4c[nH]c5ncc(Cl)cc45)ncc3F)C2)OC1=O.CN1CC2(CCCC(Nc3nc(Cl)ncc3F)C2)OC1=O.Cc1ccc(S(=O)(=O)n2cc(-c3ncc(F)c(NC4CCCC5(C4)CN(C)C(=O)O5)n3)c3cc(Cl)cnc32)cc1.O=C1CCCC(Nc2nc(Cl)ncc2F)C1.O=C1NCC2(CCCC(Nc3nc(Cl)ncc3F)C2)O1
• InChI: InChI=1S/C27H26ClFN6O4S.C20H20ClFN6O2.C14H19ClFN3O3.C13H16ClFN4O2.C12H14ClFN4O2.C10H11ClFN3O/c1-16-5-7-19(8-6-16)40(37,38)35-14-21(20-10-17(28)12-31-25(20)35)23-30-13-22(29)24(33-23)32-18-4-3-9-27(11-18)15-34(2)26(36)39-27;1-28-10-20(30-19(28)29)4-2-3-12(6-20)26-18-15(22)9-25-17(27-18)14-8-24-16-13(14)5-11(21)7-23-16;1-2-22-11(20)7-14(21)5-3-4-9(6-14)18-12-10(16)8-17-13(15)19-12;1-19-7-13(21-12(19)20)4-2-3-8(5-13)17-10-9(15)6-16-11(14)18-10;13-10-15-5-8(14)9(18-10)17-7-2-1-3-12(4-7)6-16-11(19)20-12;11-10-13-5-8(12)9(15-10)14-6-2-1-3-7(16)4-6/h5-8,10,12-14,18H,3-4,9,11,15H2,1-2H3,(H,30,32,33);5,7-9,12H,2-4,6,10H2,1H3,(H,23,24)(H,25,26,27);8-9,21H,2-7H2,1H3,(H,17,18,19);6,8H,2-5,7H2,1H3,(H,16,17,18);5,7H,1-4,6H2,(H,16,19)(H,15,17,18);5-6H,1-4H2,(H,13,14,15)/t;;9?,14-;;;/m..1.../s1
• InChIKey: JIEZSPGDHTVSCW-SGZZEXHGSA-N
• XLogP: 18.04
• TPSA: 498.05 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 35
• Rotatable Bonds: 19
• Heavy Atoms: 149
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2206.84
LogP ≤ 5	18.04
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	35

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]cyclohexan-1-one;7-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-3-methyl-1-oxa-3-azaspiro[4.5]decan-2-one;7-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-1-oxa-3-azaspiro[4.5]decan-2-one;7-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]amino]-3-methyl-1-oxa-3-azaspiro[4.5]decan-2-one;7-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-3-methyl-1-oxa-3-azaspiro[4.5]decan-2-one;ethyl 2-[(1R)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-1-hydroxycyclohexyl]acetate?

The IUPAC name of 3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]cyclohexan-1-one;7-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-3-methyl-1-oxa-3-azaspiro[4.5]decan-2-one;7-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-1-oxa-3-azaspiro[4.5]decan-2-one;7-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]amino]-3-methyl-1-oxa-3-azaspiro[4.5]decan-2-one;7-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-3-methyl-1-oxa-3-azaspiro[4.5]decan-2-one;ethyl 2-[(1R)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-1-hydroxycyclohexyl]acetate (CID 158924076) is 3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]cyclohexan-1-one;7-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-3-methyl-1-oxa-3-azaspiro[4.5]decan-2-one;7-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-1-oxa-3-azaspiro[4.5]decan-2-one;7-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]amino]-3-methyl-1-oxa-3-azaspiro[4.5]decan-2-one;7-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-3-methyl-1-oxa-3-azaspiro[4.5]decan-2-one;ethyl 2-[(1R)-3-[(2-chloro-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;7-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-3-methyl-1-oxa-3-azaspiro[4.5]decan-2-one;7-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-1-oxa-3-azaspiro[4.5]decan-2-one;7-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]amino]-3-methyl-1-oxa-3-azaspiro[4.5]decan-2-one;7-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-3-methyl-1-oxa-3-azaspiro[4.5]decan-2-one;ethyl 2-[(1R)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-1-hydroxycyclohexyl]acetate?

The canonical SMILES for 3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]cyclohexan-1-one;7-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-3-methyl-1-oxa-3-azaspiro[4.5]decan-2-one;7-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-1-oxa-3-azaspiro[4.5]decan-2-one;7-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]amino]-3-methyl-1-oxa-3-azaspiro[4.5]decan-2-one;7-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-3-methyl-1-oxa-3-azaspiro[4.5]decan-2-one;ethyl 2-[(1R)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-1-hydroxycyclohexyl]acetate is CCOC(=O)C[C@@]1(O)CCCC(Nc2nc(Cl)ncc2F)C1.CN1CC2(CCCC(Nc3nc(-c4c[nH]c5ncc(Cl)cc45)ncc3F)C2)OC1=O.CN1CC2(CCCC(Nc3nc(Cl)ncc3F)C2)OC1=O.Cc1ccc(S(=O)(=O)n2cc(-c3ncc(F)c(NC4CCCC5(C4)CN(C)C(=O)O5)n3)c3cc(Cl)cnc32)cc1.O=C1CCCC(Nc2nc(Cl)ncc2F)C1.O=C1NCC2(CCCC(Nc3nc(Cl)ncc3F)C2)O1.

What is the InChIKey of 3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]cyclohexan-1-one;7-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-3-methyl-1-oxa-3-azaspiro[4.5]decan-2-one;7-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-1-oxa-3-azaspiro[4.5]decan-2-one;7-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]amino]-3-methyl-1-oxa-3-azaspiro[4.5]decan-2-one;7-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-3-methyl-1-oxa-3-azaspiro[4.5]decan-2-one;ethyl 2-[(1R)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-1-hydroxycyclohexyl]acetate?

The InChIKey is JIEZSPGDHTVSCW-SGZZEXHGSA-N. The full InChI is InChI=1S/C27H26ClFN6O4S.C20H20ClFN6O2.C14H19ClFN3O3.C13H16ClFN4O2.C12H14ClFN4O2.C10H11ClFN3O/c1-16-5-7-19(8-6-16)40(37,38)35-14-21(20-10-17(28)12-31-25(20)35)23-30-13-22(29)24(33-23)32-18-4-3-9-27(11-18)15-34(2)26(36)39-27;1-28-10-20(30-19(28)29)4-2-3-12(6-20)26-18-15(22)9-25-17(27-18)14-8-24-16-13(14)5-11(21)7-23-16;1-2-22-11(20)7-14(21)5-3-4-9(6-14)18-12-10(16)8-17-13(15)19-12;1-19-7-13(21-12(19)20)4-2-3-8(5-13)17-10-9(15)6-16-11(14)18-10;13-10-15-5-8(14)9(18-10)17-7-2-1-3-12(4-7)6-16-11(19)20-12;11-10-13-5-8(12)9(15-10)14-6-2-1-3-7(16)4-6/h5-8,10,12-14,18H,3-4,9,11,15H2,1-2H3,(H,30,32,33);5,7-9,12H,2-4,6,10H2,1H3,(H,23,24)(H,25,26,27);8-9,21H,2-7H2,1H3,(H,17,18,19);6,8H,2-5,7H2,1H3,(H,16,17,18);5,7H,1-4,6H2,(H,16,19)(H,15,17,18);5-6H,1-4H2,(H,13,14,15)/t;;9?,14-;;;/m..1.../s1.

What are the key properties of 3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]cyclohexan-1-one;7-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-3-methyl-1-oxa-3-azaspiro[4.5]decan-2-one;7-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-1-oxa-3-azaspiro[4.5]decan-2-one;7-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]amino]-3-methyl-1-oxa-3-azaspiro[4.5]decan-2-one;7-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-3-methyl-1-oxa-3-azaspiro[4.5]decan-2-one;ethyl 2-[(1R)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-1-hydroxycyclohexyl]acetate?

3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]cyclohexan-1-one;7-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-3-methyl-1-oxa-3-azaspiro[4.5]decan-2-one;7-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-1-oxa-3-azaspiro[4.5]decan-2-one;7-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]amino]-3-methyl-1-oxa-3-azaspiro[4.5]decan-2-one;7-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-3-methyl-1-oxa-3-azaspiro[4.5]decan-2-one;ethyl 2-[(1R)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-1-hydroxycyclohexyl]acetate has a molecular weight of 2206.84 g/mol, XLogP of 18.04, 19 rotatable bonds, 9 hydrogen bond donors, and 35 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]cyclohexan-1-one;7-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-3-methyl-1-oxa-3-azaspiro[4.5]decan-2-one;7-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-1-oxa-3-azaspiro[4.5]decan-2-one;7-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]amino]-3-methyl-1-oxa-3-azaspiro[4.5]decan-2-one;7-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-3-methyl-1-oxa-3-azaspiro[4.5]decan-2-one;ethyl 2-[(1R)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-1-hydroxycyclohexyl]acetate is sourced from PubChem (CID 158924076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).