tert-butyl 2-[(1R)-3-aminocyclohexyl]acetate;tert-butyl N-[(1R)-3-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]amino]cyclohexyl]carbamate;(3R)-1-N-[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]cyclohexane-1,3-diamine;N-[(1R)-3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]cyclohexyl]acetamide

C84H99Cl3F3N19O9S2 — CID 159660412

About tert-butyl 2-[(1R)-3-aminocyclohexyl]acetate;tert-butyl N-[(1R)-3-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]amino]cyclohexyl]carbamate;(3R)-1-N-[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]cyclohexane-1,3-diamine;N-[(1R)-3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]cyclohexyl]acetamide

tert-butyl 2-[(1R)-3-aminocyclohexyl]acetate;tert-butyl N-[(1R)-3-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]amino]cyclohexyl]carbamate;(3R)-1-N-[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]cyclohexane-1,3-diamine;N-[(1R)-3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]cyclohexyl]acetamide (PubChem CID 159660412) has the molecular formula C84H99Cl3F3N19O9S2 and a molecular weight of 1746.33 g/mol. Its IUPAC name is tert-butyl 2-[(1R)-3-aminocyclohexyl]acetate;tert-butyl N-[(1R)-3-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]amino]cyclohexyl]carbamate;(3R)-1-N-[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]cyclohexane-1,3-diamine;N-[(1R)-3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]cyclohexyl]acetamide.

Molecular Properties

• Compound Name: tert-butyl 2-[(1R)-3-aminocyclohexyl]acetate;tert-butyl N-[(1R)-3-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]amino]cyclohexyl]carbamate;(3R)-1-N-[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]cyclohexane-1,3-diamine;N-[(1R)-3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]cyclohexyl]acetamide
• PubChem CID: 159660412
• Molecular Formula: C84H99Cl3F3N19O9S2
• Molecular Weight: 1746.33 g/mol
• Exact Mass: 1743.63
• IUPAC Name: tert-butyl 2-[(1R)-3-aminocyclohexyl]acetate;tert-butyl N-[(1R)-3-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]amino]cyclohexyl]carbamate;(3R)-1-N-[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]cyclohexane-1,3-diamine;N-[(1R)-3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]cyclohexyl]acetamide
• SMILES: CC(=O)N[C@@H]1CCCC(Nc2nc(-c3c[nH]c4ncc(Cl)cc34)ncc2F)C1.CC(C)(C)OC(=O)C[C@@H]1CCCC(N)C1.Cc1ccc(S(=O)(=O)n2cc(-c3ncc(F)c(NC4CCC[C@@H](N)C4)n3)c3cc(Cl)cnc32)cc1.Cc1ccc(S(=O)(=O)n2cc(-c3ncc(F)c(NC4CCC[C@@H](NC(=O)OC(C)(C)C)C4)n3)c3cc(Cl)cnc32)cc1
• InChI: InChI=1S/C29H32ClFN6O4S.C24H24ClFN6O2S.C19H20ClFN6O.C12H23NO2/c1-17-8-10-21(11-9-17)42(39,40)37-16-23(22-12-18(30)14-33-27(22)37)25-32-15-24(31)26(36-25)34-19-6-5-7-20(13-19)35-28(38)41-29(2,3)4;1-14-5-7-18(8-6-14)35(33,34)32-13-20(19-9-15(25)11-29-24(19)32)22-28-12-21(26)23(31-22)30-17-4-2-3-16(27)10-17;1-10(28)25-12-3-2-4-13(6-12)26-19-16(21)9-24-18(27-19)15-8-23-17-14(15)5-11(20)7-22-17;1-12(2,3)15-11(14)8-9-5-4-6-10(13)7-9/h8-12,14-16,19-20H,5-7,13H2,1-4H3,(H,35,38)(H,32,34,36);5-9,11-13,16-17H,2-4,10,27H2,1H3,(H,28,30,31);5,7-9,12-13H,2-4,6H2,1H3,(H,22,23)(H,25,28)(H,24,26,27);9-10H,4-8,13H2,1-3H3/t19?,20-;16-,17?;12-,13?;9-,10?/m1111/s1
• InChIKey: MSSNSEKROGQDGD-AGFPVNHXSA-N
• XLogP: 16.50
• TPSA: 391.80 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 25
• Rotatable Bonds: 17
• Heavy Atoms: 120
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1746.33
LogP ≤ 5	16.50
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	25

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(1R)-3-aminocyclohexyl]acetate;tert-butyl N-[(1R)-3-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]amino]cyclohexyl]carbamate;(3R)-1-N-[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]cyclohexane-1,3-diamine;N-[(1R)-3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]cyclohexyl]acetamide?

The IUPAC name of tert-butyl 2-[(1R)-3-aminocyclohexyl]acetate;tert-butyl N-[(1R)-3-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]amino]cyclohexyl]carbamate;(3R)-1-N-[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]cyclohexane-1,3-diamine;N-[(1R)-3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]cyclohexyl]acetamide (CID 159660412) is tert-butyl 2-[(1R)-3-aminocyclohexyl]acetate;tert-butyl N-[(1R)-3-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]amino]cyclohexyl]carbamate;(3R)-1-N-[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]cyclohexane-1,3-diamine;N-[(1R)-3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]cyclohexyl]acetamide.

What is the SMILES notation for tert-butyl 2-[(1R)-3-aminocyclohexyl]acetate;tert-butyl N-[(1R)-3-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]amino]cyclohexyl]carbamate;(3R)-1-N-[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]cyclohexane-1,3-diamine;N-[(1R)-3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]cyclohexyl]acetamide?

The canonical SMILES for tert-butyl 2-[(1R)-3-aminocyclohexyl]acetate;tert-butyl N-[(1R)-3-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]amino]cyclohexyl]carbamate;(3R)-1-N-[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]cyclohexane-1,3-diamine;N-[(1R)-3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]cyclohexyl]acetamide is CC(=O)N[C@@H]1CCCC(Nc2nc(-c3c[nH]c4ncc(Cl)cc34)ncc2F)C1.CC(C)(C)OC(=O)C[C@@H]1CCCC(N)C1.Cc1ccc(S(=O)(=O)n2cc(-c3ncc(F)c(NC4CCC[C@@H](N)C4)n3)c3cc(Cl)cnc32)cc1.Cc1ccc(S(=O)(=O)n2cc(-c3ncc(F)c(NC4CCC[C@@H](NC(=O)OC(C)(C)C)C4)n3)c3cc(Cl)cnc32)cc1.

What is the InChIKey of tert-butyl 2-[(1R)-3-aminocyclohexyl]acetate;tert-butyl N-[(1R)-3-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]amino]cyclohexyl]carbamate;(3R)-1-N-[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]cyclohexane-1,3-diamine;N-[(1R)-3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]cyclohexyl]acetamide?

The InChIKey is MSSNSEKROGQDGD-AGFPVNHXSA-N. The full InChI is InChI=1S/C29H32ClFN6O4S.C24H24ClFN6O2S.C19H20ClFN6O.C12H23NO2/c1-17-8-10-21(11-9-17)42(39,40)37-16-23(22-12-18(30)14-33-27(22)37)25-32-15-24(31)26(36-25)34-19-6-5-7-20(13-19)35-28(38)41-29(2,3)4;1-14-5-7-18(8-6-14)35(33,34)32-13-20(19-9-15(25)11-29-24(19)32)22-28-12-21(26)23(31-22)30-17-4-2-3-16(27)10-17;1-10(28)25-12-3-2-4-13(6-12)26-19-16(21)9-24-18(27-19)15-8-23-17-14(15)5-11(20)7-22-17;1-12(2,3)15-11(14)8-9-5-4-6-10(13)7-9/h8-12,14-16,19-20H,5-7,13H2,1-4H3,(H,35,38)(H,32,34,36);5-9,11-13,16-17H,2-4,10,27H2,1H3,(H,28,30,31);5,7-9,12-13H,2-4,6H2,1H3,(H,22,23)(H,25,28)(H,24,26,27);9-10H,4-8,13H2,1-3H3/t19?,20-;16-,17?;12-,13?;9-,10?/m1111/s1.

What are the key properties of tert-butyl 2-[(1R)-3-aminocyclohexyl]acetate;tert-butyl N-[(1R)-3-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]amino]cyclohexyl]carbamate;(3R)-1-N-[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]cyclohexane-1,3-diamine;N-[(1R)-3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]cyclohexyl]acetamide?

tert-butyl 2-[(1R)-3-aminocyclohexyl]acetate;tert-butyl N-[(1R)-3-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]amino]cyclohexyl]carbamate;(3R)-1-N-[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]cyclohexane-1,3-diamine;N-[(1R)-3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]cyclohexyl]acetamide has a molecular weight of 1746.33 g/mol, XLogP of 16.50, 17 rotatable bonds, 8 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[(1R)-3-aminocyclohexyl]acetate;tert-butyl N-[(1R)-3-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]amino]cyclohexyl]carbamate;(3R)-1-N-[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]cyclohexane-1,3-diamine;N-[(1R)-3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]cyclohexyl]acetamide is sourced from PubChem (CID 159660412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).