3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]cyclohexan-1-one;3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-1-prop-2-enylcyclohexan-1-ol;(1R)-3-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]amino]-1-prop-2-enylcyclohexan-1-ol;bis((1S)-3-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]amino]-1-prop-2-enylcyclohexan-1-ol);methane

C109H129Cl5F5N21O11S3 — CID 157149653

About 3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]cyclohexan-1-one;3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-1-prop-2-enylcyclohexan-1-ol;(1R)-3-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]amino]-1-prop-2-enylcyclohexan-1-ol;bis((1S)-3-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]amino]-1-prop-2-enylcyclohexan-1-ol);methane

3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]cyclohexan-1-one;3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-1-prop-2-enylcyclohexan-1-ol;(1R)-3-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]amino]-1-prop-2-enylcyclohexan-1-ol;bis((1S)-3-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]amino]-1-prop-2-enylcyclohexan-1-ol);methane (PubChem CID 157149653) has the molecular formula C109H129Cl5F5N21O11S3 and a molecular weight of 2277.82 g/mol. Its IUPAC name is 3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]cyclohexan-1-one;3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-1-prop-2-enylcyclohexan-1-ol;(1R)-3-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]amino]-1-prop-2-enylcyclohexan-1-ol;bis((1S)-3-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]amino]-1-prop-2-enylcyclohexan-1-ol);methane.

Molecular Properties

• Compound Name: 3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]cyclohexan-1-one;3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-1-prop-2-enylcyclohexan-1-ol;(1R)-3-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]amino]-1-prop-2-enylcyclohexan-1-ol;bis((1S)-3-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]amino]-1-prop-2-enylcyclohexan-1-ol);methane
• PubChem CID: 157149653
• Molecular Formula: C109H129Cl5F5N21O11S3
• Molecular Weight: 2277.82 g/mol
• Exact Mass: 2273.77
• IUPAC Name: 3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]cyclohexan-1-one;3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-1-prop-2-enylcyclohexan-1-ol;(1R)-3-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]amino]-1-prop-2-enylcyclohexan-1-ol;bis((1S)-3-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]amino]-1-prop-2-enylcyclohexan-1-ol);methane
• SMILES: C.C.C.C.C.C=CCC1(O)CCCC(Nc2nc(Cl)ncc2F)C1.C=CC[C@@]1(O)CCCC(Nc2nc(-c3cn(S(=O)(=O)c4ccc(C)cc4)c4ncc(Cl)cc34)ncc2F)C1.C=CC[C@@]1(O)CCCC(Nc2nc(-c3cn(S(=O)(=O)c4ccc(C)cc4)c4ncc(Cl)cc34)ncc2F)C1.C=CC[C@]1(O)CCCC(Nc2nc(-c3cn(S(=O)(=O)c4ccc(C)cc4)c4ncc(Cl)cc34)ncc2F)C1.O=C1CCCC(Nc2nc(Cl)ncc2F)C1
• InChI: InChI=1S/3C27H27ClFN5O3S.C13H17ClFN3O.C10H11ClFN3O.5CH4/c3*1-3-10-27(35)11-4-5-19(13-27)32-25-23(29)15-30-24(33-25)22-16-34(26-21(22)12-18(28)14-31-26)38(36,37)20-8-6-17(2)7-9-20;1-2-5-13(19)6-3-4-9(7-13)17-11-10(15)8-16-12(14)18-11;11-10-13-5-8(12)9(15-10)14-6-2-1-3-7(16)4-6;;;;;/h3*3,6-9,12,14-16,19,35H,1,4-5,10-11,13H2,2H3,(H,30,32,33);2,8-9,19H,1,3-7H2,(H,16,17,18);5-6H,1-4H2,(H,13,14,15);5*1H4/t3*19?,27-;;;;;;;/m110......./s1
• InChIKey: ALCMNEGEZOGSHK-ASLPUSPYSA-N
• XLogP: 24.78
• TPSA: 442.92 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 32
• Rotatable Bonds: 27
• Heavy Atoms: 154
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2277.82
LogP ≤ 5	24.78
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	32

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]cyclohexan-1-one;3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-1-prop-2-enylcyclohexan-1-ol;(1R)-3-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]amino]-1-prop-2-enylcyclohexan-1-ol;bis((1S)-3-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]amino]-1-prop-2-enylcyclohexan-1-ol);methane?

The IUPAC name of 3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]cyclohexan-1-one;3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-1-prop-2-enylcyclohexan-1-ol;(1R)-3-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]amino]-1-prop-2-enylcyclohexan-1-ol;bis((1S)-3-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]amino]-1-prop-2-enylcyclohexan-1-ol);methane (CID 157149653) is 3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]cyclohexan-1-one;3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-1-prop-2-enylcyclohexan-1-ol;(1R)-3-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]amino]-1-prop-2-enylcyclohexan-1-ol;bis((1S)-3-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]amino]-1-prop-2-enylcyclohexan-1-ol);methane.

What is the SMILES notation for 3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]cyclohexan-1-one;3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-1-prop-2-enylcyclohexan-1-ol;(1R)-3-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]amino]-1-prop-2-enylcyclohexan-1-ol;bis((1S)-3-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]amino]-1-prop-2-enylcyclohexan-1-ol);methane?

The canonical SMILES for 3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]cyclohexan-1-one;3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-1-prop-2-enylcyclohexan-1-ol;(1R)-3-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]amino]-1-prop-2-enylcyclohexan-1-ol;bis((1S)-3-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]amino]-1-prop-2-enylcyclohexan-1-ol);methane is C.C.C.C.C.C=CCC1(O)CCCC(Nc2nc(Cl)ncc2F)C1.C=CC[C@@]1(O)CCCC(Nc2nc(-c3cn(S(=O)(=O)c4ccc(C)cc4)c4ncc(Cl)cc34)ncc2F)C1.C=CC[C@@]1(O)CCCC(Nc2nc(-c3cn(S(=O)(=O)c4ccc(C)cc4)c4ncc(Cl)cc34)ncc2F)C1.C=CC[C@]1(O)CCCC(Nc2nc(-c3cn(S(=O)(=O)c4ccc(C)cc4)c4ncc(Cl)cc34)ncc2F)C1.O=C1CCCC(Nc2nc(Cl)ncc2F)C1.

What is the InChIKey of 3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]cyclohexan-1-one;3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-1-prop-2-enylcyclohexan-1-ol;(1R)-3-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]amino]-1-prop-2-enylcyclohexan-1-ol;bis((1S)-3-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]amino]-1-prop-2-enylcyclohexan-1-ol);methane?

The InChIKey is ALCMNEGEZOGSHK-ASLPUSPYSA-N. The full InChI is InChI=1S/3C27H27ClFN5O3S.C13H17ClFN3O.C10H11ClFN3O.5CH4/c3*1-3-10-27(35)11-4-5-19(13-27)32-25-23(29)15-30-24(33-25)22-16-34(26-21(22)12-18(28)14-31-26)38(36,37)20-8-6-17(2)7-9-20;1-2-5-13(19)6-3-4-9(7-13)17-11-10(15)8-16-12(14)18-11;11-10-13-5-8(12)9(15-10)14-6-2-1-3-7(16)4-6;;;;;/h3*3,6-9,12,14-16,19,35H,1,4-5,10-11,13H2,2H3,(H,30,32,33);2,8-9,19H,1,3-7H2,(H,16,17,18);5-6H,1-4H2,(H,13,14,15);5*1H4/t3*19?,27-;;;;;;;/m110......./s1.

What are the key properties of 3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]cyclohexan-1-one;3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-1-prop-2-enylcyclohexan-1-ol;(1R)-3-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]amino]-1-prop-2-enylcyclohexan-1-ol;bis((1S)-3-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]amino]-1-prop-2-enylcyclohexan-1-ol);methane?

3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]cyclohexan-1-one;3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-1-prop-2-enylcyclohexan-1-ol;(1R)-3-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]amino]-1-prop-2-enylcyclohexan-1-ol;bis((1S)-3-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]amino]-1-prop-2-enylcyclohexan-1-ol);methane has a molecular weight of 2277.82 g/mol, XLogP of 24.78, 27 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;3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-1-prop-2-enylcyclohexan-1-ol;(1R)-3-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]amino]-1-prop-2-enylcyclohexan-1-ol;bis((1S)-3-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]amino]-1-prop-2-enylcyclohexan-1-ol);methane is sourced from PubChem (CID 157149653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).