N-(azetidin-3-yl)-2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-amine;tert-butyl 3-aminoazetidine-1-carboxylate;tert-butyl 3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]azetidine-1-carboxylate;tert-butyl 3-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]amino]azetidine-1-carboxylate;2,4-dichloro-5-fluoropyrimidine;oxolan-3-yl 3-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]methyl]azetidine-1-carboxylate;oxolan-3-yl 3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]methyl]azetidine-1-carboxylate

C118H121Cl7F6N30O18S3 — CID 160816596

About N-(azetidin-3-yl)-2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-amine;tert-butyl 3-aminoazetidine-1-carboxylate;tert-butyl 3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]azetidine-1-carboxylate;tert-butyl 3-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]amino]azetidine-1-carboxylate;2,4-dichloro-5-fluoropyrimidine;oxolan-3-yl 3-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]methyl]azetidine-1-carboxylate;oxolan-3-yl 3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]methyl]azetidine-1-carboxylate

N-(azetidin-3-yl)-2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-amine;tert-butyl 3-aminoazetidine-1-carboxylate;tert-butyl 3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]azetidine-1-carboxylate;tert-butyl 3-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]amino]azetidine-1-carboxylate;2,4-dichloro-5-fluoropyrimidine;oxolan-3-yl 3-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]methyl]azetidine-1-carboxylate;oxolan-3-yl 3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]methyl]azetidine-1-carboxylate (PubChem CID 160816596) has the molecular formula C118H121Cl7F6N30O18S3 and a molecular weight of 2705.82 g/mol. Its IUPAC name is N-(azetidin-3-yl)-2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-amine;tert-butyl 3-aminoazetidine-1-carboxylate;tert-butyl 3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]azetidine-1-carboxylate;tert-butyl 3-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]amino]azetidine-1-carboxylate;2,4-dichloro-5-fluoropyrimidine;oxolan-3-yl 3-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]methyl]azetidine-1-carboxylate;oxolan-3-yl 3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]methyl]azetidine-1-carboxylate.

Molecular Properties

• Compound Name: N-(azetidin-3-yl)-2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-amine;tert-butyl 3-aminoazetidine-1-carboxylate;tert-butyl 3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]azetidine-1-carboxylate;tert-butyl 3-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]amino]azetidine-1-carboxylate;2,4-dichloro-5-fluoropyrimidine;oxolan-3-yl 3-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]methyl]azetidine-1-carboxylate;oxolan-3-yl 3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]methyl]azetidine-1-carboxylate
• PubChem CID: 160816596
• Molecular Formula: C118H121Cl7F6N30O18S3
• Molecular Weight: 2705.82 g/mol
• Exact Mass: 2700.64
• IUPAC Name: N-(azetidin-3-yl)-2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-amine;tert-butyl 3-aminoazetidine-1-carboxylate;tert-butyl 3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]azetidine-1-carboxylate;tert-butyl 3-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]amino]azetidine-1-carboxylate;2,4-dichloro-5-fluoropyrimidine;oxolan-3-yl 3-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]methyl]azetidine-1-carboxylate;oxolan-3-yl 3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]methyl]azetidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CC(N)C1.CC(C)(C)OC(=O)N1CC(Nc2nc(Cl)ncc2F)C1.Cc1ccc(S(=O)(=O)n2cc(-c3ncc(F)c(CC4CN(C(=O)OC5CCOC5)C4)n3)c3cc(Cl)cnc32)cc1.Cc1ccc(S(=O)(=O)n2cc(-c3ncc(F)c(NC4CN(C(=O)OC(C)(C)C)C4)n3)c3cc(Cl)cnc32)cc1.Cc1ccc(S(=O)(=O)n2cc(-c3ncc(F)c(NC4CNC4)n3)c3cc(Cl)cnc32)cc1.Fc1cnc(Cl)nc1Cl.O=C(OC1CCOC1)N1CC(Cc2nc(-c3c[nH]c4ncc(Cl)cc34)ncc2F)C1
• InChI: InChI=1S/C27H25ClFN5O5S.C26H26ClFN6O4S.C21H18ClFN6O2S.C20H19ClFN5O3.C12H16ClFN4O2.C8H16N2O2.C4HCl2FN2/c1-16-2-4-20(5-3-16)40(36,37)34-14-22(21-9-18(28)10-31-26(21)34)25-30-11-23(29)24(32-25)8-17-12-33(13-17)27(35)39-19-6-7-38-15-19;1-15-5-7-18(8-6-15)39(36,37)34-14-20(19-9-16(27)10-30-24(19)34)22-29-11-21(28)23(32-22)31-17-12-33(13-17)25(35)38-26(2,3)4;1-12-2-4-15(5-3-12)32(30,31)29-11-17(16-6-13(22)7-26-21(16)29)19-25-10-18(23)20(28-19)27-14-8-24-9-14;21-12-4-14-15(6-24-18(14)23-5-12)19-25-7-16(22)17(26-19)3-11-8-27(9-11)20(28)30-13-1-2-29-10-13;1-12(2,3)20-11(19)18-5-7(6-18)16-9-8(14)4-15-10(13)17-9;1-8(2,3)12-7(11)10-4-6(9)5-10;5-3-2(7)1-8-4(6)9-3/h2-5,9-11,14,17,19H,6-8,12-13,15H2,1H3;5-11,14,17H,12-13H2,1-4H3,(H,29,31,32);2-7,10-11,14,24H,8-9H2,1H3,(H,25,27,28);4-7,11,13H,1-3,8-10H2,(H,23,24);4,7H,5-6H2,1-3H3,(H,15,16,17);6H,4-5,9H2,1-3H3;1H
• InChIKey: SEZFZBBNKJSIOP-UHFFFAOYSA-N
• XLogP: 20.31
• TPSA: 579.54 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 42
• Rotatable Bonds: 22
• Heavy Atoms: 182
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2705.82
LogP ≤ 5	20.31
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	42

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(azetidin-3-yl)-2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-amine;tert-butyl 3-aminoazetidine-1-carboxylate;tert-butyl 3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]azetidine-1-carboxylate;tert-butyl 3-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]amino]azetidine-1-carboxylate;2,4-dichloro-5-fluoropyrimidine;oxolan-3-yl 3-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]methyl]azetidine-1-carboxylate;oxolan-3-yl 3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]methyl]azetidine-1-carboxylate?

The IUPAC name of N-(azetidin-3-yl)-2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-amine;tert-butyl 3-aminoazetidine-1-carboxylate;tert-butyl 3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]azetidine-1-carboxylate;tert-butyl 3-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]amino]azetidine-1-carboxylate;2,4-dichloro-5-fluoropyrimidine;oxolan-3-yl 3-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]methyl]azetidine-1-carboxylate;oxolan-3-yl 3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]methyl]azetidine-1-carboxylate (CID 160816596) is N-(azetidin-3-yl)-2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-amine;tert-butyl 3-aminoazetidine-1-carboxylate;tert-butyl 3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]azetidine-1-carboxylate;tert-butyl 3-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]amino]azetidine-1-carboxylate;2,4-dichloro-5-fluoropyrimidine;oxolan-3-yl 3-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]methyl]azetidine-1-carboxylate;oxolan-3-yl 3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]methyl]azetidine-1-carboxylate.

What is the SMILES notation for N-(azetidin-3-yl)-2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-amine;tert-butyl 3-aminoazetidine-1-carboxylate;tert-butyl 3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]azetidine-1-carboxylate;tert-butyl 3-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]amino]azetidine-1-carboxylate;2,4-dichloro-5-fluoropyrimidine;oxolan-3-yl 3-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]methyl]azetidine-1-carboxylate;oxolan-3-yl 3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]methyl]azetidine-1-carboxylate?

The canonical SMILES for N-(azetidin-3-yl)-2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-amine;tert-butyl 3-aminoazetidine-1-carboxylate;tert-butyl 3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]azetidine-1-carboxylate;tert-butyl 3-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]amino]azetidine-1-carboxylate;2,4-dichloro-5-fluoropyrimidine;oxolan-3-yl 3-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]methyl]azetidine-1-carboxylate;oxolan-3-yl 3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]methyl]azetidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(N)C1.CC(C)(C)OC(=O)N1CC(Nc2nc(Cl)ncc2F)C1.Cc1ccc(S(=O)(=O)n2cc(-c3ncc(F)c(CC4CN(C(=O)OC5CCOC5)C4)n3)c3cc(Cl)cnc32)cc1.Cc1ccc(S(=O)(=O)n2cc(-c3ncc(F)c(NC4CN(C(=O)OC(C)(C)C)C4)n3)c3cc(Cl)cnc32)cc1.Cc1ccc(S(=O)(=O)n2cc(-c3ncc(F)c(NC4CNC4)n3)c3cc(Cl)cnc32)cc1.Fc1cnc(Cl)nc1Cl.O=C(OC1CCOC1)N1CC(Cc2nc(-c3c[nH]c4ncc(Cl)cc34)ncc2F)C1.

What is the InChIKey of N-(azetidin-3-yl)-2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-amine;tert-butyl 3-aminoazetidine-1-carboxylate;tert-butyl 3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]azetidine-1-carboxylate;tert-butyl 3-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]amino]azetidine-1-carboxylate;2,4-dichloro-5-fluoropyrimidine;oxolan-3-yl 3-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]methyl]azetidine-1-carboxylate;oxolan-3-yl 3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]methyl]azetidine-1-carboxylate?

The InChIKey is SEZFZBBNKJSIOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25ClFN5O5S.C26H26ClFN6O4S.C21H18ClFN6O2S.C20H19ClFN5O3.C12H16ClFN4O2.C8H16N2O2.C4HCl2FN2/c1-16-2-4-20(5-3-16)40(36,37)34-14-22(21-9-18(28)10-31-26(21)34)25-30-11-23(29)24(32-25)8-17-12-33(13-17)27(35)39-19-6-7-38-15-19;1-15-5-7-18(8-6-15)39(36,37)34-14-20(19-9-16(27)10-30-24(19)34)22-29-11-21(28)23(32-22)31-17-12-33(13-17)25(35)38-26(2,3)4;1-12-2-4-15(5-3-12)32(30,31)29-11-17(16-6-13(22)7-26-21(16)29)19-25-10-18(23)20(28-19)27-14-8-24-9-14;21-12-4-14-15(6-24-18(14)23-5-12)19-25-7-16(22)17(26-19)3-11-8-27(9-11)20(28)30-13-1-2-29-10-13;1-12(2,3)20-11(19)18-5-7(6-18)16-9-8(14)4-15-10(13)17-9;1-8(2,3)12-7(11)10-4-6(9)5-10;5-3-2(7)1-8-4(6)9-3/h2-5,9-11,14,17,19H,6-8,12-13,15H2,1H3;5-11,14,17H,12-13H2,1-4H3,(H,29,31,32);2-7,10-11,14,24H,8-9H2,1H3,(H,25,27,28);4-7,11,13H,1-3,8-10H2,(H,23,24);4,7H,5-6H2,1-3H3,(H,15,16,17);6H,4-5,9H2,1-3H3;1H.

What are the key properties of N-(azetidin-3-yl)-2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-amine;tert-butyl 3-aminoazetidine-1-carboxylate;tert-butyl 3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]azetidine-1-carboxylate;tert-butyl 3-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]amino]azetidine-1-carboxylate;2,4-dichloro-5-fluoropyrimidine;oxolan-3-yl 3-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]methyl]azetidine-1-carboxylate;oxolan-3-yl 3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]methyl]azetidine-1-carboxylate?

N-(azetidin-3-yl)-2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-amine;tert-butyl 3-aminoazetidine-1-carboxylate;tert-butyl 3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]azetidine-1-carboxylate;tert-butyl 3-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]amino]azetidine-1-carboxylate;2,4-dichloro-5-fluoropyrimidine;oxolan-3-yl 3-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]methyl]azetidine-1-carboxylate;oxolan-3-yl 3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]methyl]azetidine-1-carboxylate has a molecular weight of 2705.82 g/mol, XLogP of 20.31, 22 rotatable bonds, 6 hydrogen bond donors, and 42 hydrogen bond acceptors.

Where does this data come from?

All data for N-(azetidin-3-yl)-2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-amine;tert-butyl 3-aminoazetidine-1-carboxylate;tert-butyl 3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]azetidine-1-carboxylate;tert-butyl 3-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]amino]azetidine-1-carboxylate;2,4-dichloro-5-fluoropyrimidine;oxolan-3-yl 3-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]methyl]azetidine-1-carboxylate;oxolan-3-yl 3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]methyl]azetidine-1-carboxylate is sourced from PubChem (CID 160816596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).