3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]cyclohexan-1-one;3-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]amino]cyclohexan-1-one;(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;3-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]amino]-1-trimethylsilyloxycyclohexane-1-carbonitrile;1-[(1R)-3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-1-hydroxycyclohexyl]butan-1-one

C108H108Cl5F5N24O14S3Si — CID 161367507

About 3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]cyclohexan-1-one;3-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]amino]cyclohexan-1-one;(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;3-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]amino]-1-trimethylsilyloxycyclohexane-1-carbonitrile;1-[(1R)-3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-1-hydroxycyclohexyl]butan-1-one

3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]cyclohexan-1-one;3-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]amino]cyclohexan-1-one;(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;3-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]amino]-1-trimethylsilyloxycyclohexane-1-carbonitrile;1-[(1R)-3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-1-hydroxycyclohexyl]butan-1-one (PubChem CID 161367507) has the molecular formula C108H108Cl5F5N24O14S3Si and a molecular weight of 2362.75 g/mol. Its IUPAC name is 3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]cyclohexan-1-one;3-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]amino]cyclohexan-1-one;(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;3-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]amino]-1-trimethylsilyloxycyclohexane-1-carbonitrile;1-[(1R)-3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-1-hydroxycyclohexyl]butan-1-one.

Molecular Properties

• Compound Name: 3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]cyclohexan-1-one;3-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]amino]cyclohexan-1-one;(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;3-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]amino]-1-trimethylsilyloxycyclohexane-1-carbonitrile;1-[(1R)-3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-1-hydroxycyclohexyl]butan-1-one
• PubChem CID: 161367507
• Molecular Formula: C108H108Cl5F5N24O14S3Si
• Molecular Weight: 2362.75 g/mol
• Exact Mass: 2358.58
• IUPAC Name: 3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]cyclohexan-1-one;3-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]amino]cyclohexan-1-one;(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;3-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]amino]-1-trimethylsilyloxycyclohexane-1-carbonitrile;1-[(1R)-3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-1-hydroxycyclohexyl]butan-1-one
• SMILES: CCCC(=O)[C@@]1(O)CCCC(Nc2nc(-c3c[nH]c4ncc(Cl)cc34)ncc2F)C1.Cc1ccc(S(=O)(=O)n2cc(-c3ncc(F)c(NC4CCCC(=O)C4)n3)c3cc(Cl)cnc32)cc1.Cc1ccc(S(=O)(=O)n2cc(-c3ncc(F)c(NC4CCCC(C#N)(O[Si](C)(C)C)C4)n3)c3cc(Cl)cnc32)cc1.Cc1ccc(S(=O)(=O)n2cc(-c3ncc(F)c(NC4CCC[C@](O)(C(=O)O)C4)n3)c3cc(Cl)cnc32)cc1.O=C1CCCC(Nc2nc(Cl)ncc2F)C1
• InChI: InChI=1S/C28H30ClFN6O3SSi.C25H23ClFN5O5S.C24H21ClFN5O3S.C21H23ClFN5O2.C10H11ClFN3O/c1-18-7-9-21(10-8-18)40(37,38)36-16-23(22-12-19(29)14-33-27(22)36)25-32-15-24(30)26(35-25)34-20-6-5-11-28(13-20,17-31)39-41(2,3)4;1-14-4-6-17(7-5-14)38(36,37)32-13-19(18-9-15(26)11-29-23(18)32)21-28-12-20(27)22(31-21)30-16-3-2-8-25(35,10-16)24(33)34;1-14-5-7-18(8-6-14)35(33,34)31-13-20(19-9-15(25)11-28-24(19)31)22-27-12-21(26)23(30-22)29-16-3-2-4-17(32)10-16;1-2-4-17(29)21(30)6-3-5-13(8-21)27-20-16(23)11-26-19(28-20)15-10-25-18-14(15)7-12(22)9-24-18;11-10-13-5-8(12)9(15-10)14-6-2-1-3-7(16)4-6/h7-10,12,14-16,20H,5-6,11,13H2,1-4H3,(H,32,34,35);4-7,9,11-13,16,35H,2-3,8,10H2,1H3,(H,33,34)(H,28,30,31);5-9,11-13,16H,2-4,10H2,1H3,(H,27,29,30);7,9-11,13,30H,2-6,8H2,1H3,(H,24,25)(H,26,27,28);5-6H,1-4H2,(H,13,14,15)/t;16?,25-;;13?,21-;/m.1.1./s1
• InChIKey: VPZWLWHRWQAGMD-XAMFCRNQSA-N
• XLogP: 21.52
• TPSA: 535.60 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 36
• Rotatable Bonds: 26
• Heavy Atoms: 160
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2362.75
LogP ≤ 5	21.52
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	36

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', '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-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]amino]cyclohexan-1-one;(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;3-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]amino]-1-trimethylsilyloxycyclohexane-1-carbonitrile;1-[(1R)-3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-1-hydroxycyclohexyl]butan-1-one?

The IUPAC name of 3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]cyclohexan-1-one;3-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]amino]cyclohexan-1-one;(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;3-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]amino]-1-trimethylsilyloxycyclohexane-1-carbonitrile;1-[(1R)-3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-1-hydroxycyclohexyl]butan-1-one (CID 161367507) is 3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]cyclohexan-1-one;3-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]amino]cyclohexan-1-one;(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;3-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]amino]-1-trimethylsilyloxycyclohexane-1-carbonitrile;1-[(1R)-3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-1-hydroxycyclohexyl]butan-1-one.

What is the SMILES notation for 3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]cyclohexan-1-one;3-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]amino]cyclohexan-1-one;(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;3-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]amino]-1-trimethylsilyloxycyclohexane-1-carbonitrile;1-[(1R)-3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-1-hydroxycyclohexyl]butan-1-one?

The canonical SMILES for 3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]cyclohexan-1-one;3-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]amino]cyclohexan-1-one;(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;3-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]amino]-1-trimethylsilyloxycyclohexane-1-carbonitrile;1-[(1R)-3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-1-hydroxycyclohexyl]butan-1-one is CCCC(=O)[C@@]1(O)CCCC(Nc2nc(-c3c[nH]c4ncc(Cl)cc34)ncc2F)C1.Cc1ccc(S(=O)(=O)n2cc(-c3ncc(F)c(NC4CCCC(=O)C4)n3)c3cc(Cl)cnc32)cc1.Cc1ccc(S(=O)(=O)n2cc(-c3ncc(F)c(NC4CCCC(C#N)(O[Si](C)(C)C)C4)n3)c3cc(Cl)cnc32)cc1.Cc1ccc(S(=O)(=O)n2cc(-c3ncc(F)c(NC4CCC[C@](O)(C(=O)O)C4)n3)c3cc(Cl)cnc32)cc1.O=C1CCCC(Nc2nc(Cl)ncc2F)C1.

What is the InChIKey of 3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]cyclohexan-1-one;3-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]amino]cyclohexan-1-one;(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;3-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]amino]-1-trimethylsilyloxycyclohexane-1-carbonitrile;1-[(1R)-3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-1-hydroxycyclohexyl]butan-1-one?

The InChIKey is VPZWLWHRWQAGMD-XAMFCRNQSA-N. The full InChI is InChI=1S/C28H30ClFN6O3SSi.C25H23ClFN5O5S.C24H21ClFN5O3S.C21H23ClFN5O2.C10H11ClFN3O/c1-18-7-9-21(10-8-18)40(37,38)36-16-23(22-12-19(29)14-33-27(22)36)25-32-15-24(30)26(35-25)34-20-6-5-11-28(13-20,17-31)39-41(2,3)4;1-14-4-6-17(7-5-14)38(36,37)32-13-19(18-9-15(26)11-29-23(18)32)21-28-12-20(27)22(31-21)30-16-3-2-8-25(35,10-16)24(33)34;1-14-5-7-18(8-6-14)35(33,34)31-13-20(19-9-15(25)11-28-24(19)31)22-27-12-21(26)23(30-22)29-16-3-2-4-17(32)10-16;1-2-4-17(29)21(30)6-3-5-13(8-21)27-20-16(23)11-26-19(28-20)15-10-25-18-14(15)7-12(22)9-24-18;11-10-13-5-8(12)9(15-10)14-6-2-1-3-7(16)4-6/h7-10,12,14-16,20H,5-6,11,13H2,1-4H3,(H,32,34,35);4-7,9,11-13,16,35H,2-3,8,10H2,1H3,(H,33,34)(H,28,30,31);5-9,11-13,16H,2-4,10H2,1H3,(H,27,29,30);7,9-11,13,30H,2-6,8H2,1H3,(H,24,25)(H,26,27,28);5-6H,1-4H2,(H,13,14,15)/t;16?,25-;;13?,21-;/m.1.1./s1.

What are the key properties of 3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]cyclohexan-1-one;3-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]amino]cyclohexan-1-one;(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;3-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]amino]-1-trimethylsilyloxycyclohexane-1-carbonitrile;1-[(1R)-3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-1-hydroxycyclohexyl]butan-1-one?

3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]cyclohexan-1-one;3-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]amino]cyclohexan-1-one;(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;3-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]amino]-1-trimethylsilyloxycyclohexane-1-carbonitrile;1-[(1R)-3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-1-hydroxycyclohexyl]butan-1-one has a molecular weight of 2362.75 g/mol, XLogP of 21.52, 26 rotatable bonds, 9 hydrogen bond donors, and 36 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-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]amino]cyclohexan-1-one;(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;3-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]amino]-1-trimethylsilyloxycyclohexane-1-carbonitrile;1-[(1R)-3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-1-hydroxycyclohexyl]butan-1-one is sourced from PubChem (CID 161367507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).