tert-butyl N-[(1S,2S)-2-aminocyclobutyl]carbamate;tert-butyl N-[(1S,2S)-2-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-phenylpyrrolo[2,3-b]pyridin-3-yl]-5-methylpyrimidin-2-yl]amino]cyclobutyl]carbamate;3,5-dimethyl-4-[3-(5-methyl-2-methylsulfonylpyrimidin-4-yl)-1-phenylpyrrolo[2,3-b]pyridin-6-yl]-1,2-oxazole;bis(sulfur dioxide)

C65H74N14O12S3 — CID 163866100

About tert-butyl N-[(1S,2S)-2-aminocyclobutyl]carbamate;tert-butyl N-[(1S,2S)-2-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-phenylpyrrolo[2,3-b]pyridin-3-yl]-5-methylpyrimidin-2-yl]amino]cyclobutyl]carbamate;3,5-dimethyl-4-[3-(5-methyl-2-methylsulfonylpyrimidin-4-yl)-1-phenylpyrrolo[2,3-b]pyridin-6-yl]-1,2-oxazole;bis(sulfur dioxide)

tert-butyl N-[(1S,2S)-2-aminocyclobutyl]carbamate;tert-butyl N-[(1S,2S)-2-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-phenylpyrrolo[2,3-b]pyridin-3-yl]-5-methylpyrimidin-2-yl]amino]cyclobutyl]carbamate;3,5-dimethyl-4-[3-(5-methyl-2-methylsulfonylpyrimidin-4-yl)-1-phenylpyrrolo[2,3-b]pyridin-6-yl]-1,2-oxazole;bis(sulfur dioxide) (PubChem CID 163866100) has the molecular formula C65H74N14O12S3 and a molecular weight of 1339.59 g/mol. Its IUPAC name is tert-butyl N-[(1S,2S)-2-aminocyclobutyl]carbamate;tert-butyl N-[(1S,2S)-2-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-phenylpyrrolo[2,3-b]pyridin-3-yl]-5-methylpyrimidin-2-yl]amino]cyclobutyl]carbamate;3,5-dimethyl-4-[3-(5-methyl-2-methylsulfonylpyrimidin-4-yl)-1-phenylpyrrolo[2,3-b]pyridin-6-yl]-1,2-oxazole;bis(sulfur dioxide).

Molecular Properties

• Compound Name: tert-butyl N-[(1S,2S)-2-aminocyclobutyl]carbamate;tert-butyl N-[(1S,2S)-2-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-phenylpyrrolo[2,3-b]pyridin-3-yl]-5-methylpyrimidin-2-yl]amino]cyclobutyl]carbamate;3,5-dimethyl-4-[3-(5-methyl-2-methylsulfonylpyrimidin-4-yl)-1-phenylpyrrolo[2,3-b]pyridin-6-yl]-1,2-oxazole;bis(sulfur dioxide)
• PubChem CID: 163866100
• Molecular Formula: C65H74N14O12S3
• Molecular Weight: 1339.59 g/mol
• Exact Mass: 1338.48
• IUPAC Name: tert-butyl N-[(1S,2S)-2-aminocyclobutyl]carbamate;tert-butyl N-[(1S,2S)-2-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-phenylpyrrolo[2,3-b]pyridin-3-yl]-5-methylpyrimidin-2-yl]amino]cyclobutyl]carbamate;3,5-dimethyl-4-[3-(5-methyl-2-methylsulfonylpyrimidin-4-yl)-1-phenylpyrrolo[2,3-b]pyridin-6-yl]-1,2-oxazole;bis(sulfur dioxide)
• SMILES: CC(C)(C)OC(=O)N[C@H]1CC[C@@H]1N.Cc1cnc(N[C@H]2CC[C@@H]2NC(=O)OC(C)(C)C)nc1-c1cn(-c2ccccc2)c2nc(-c3c(C)noc3C)ccc12.Cc1cnc(S(C)(=O)=O)nc1-c1cn(-c2ccccc2)c2nc(-c3c(C)noc3C)ccc12.O=S=O.O=S=O
• InChI: InChI=1S/C32H35N7O3.C24H21N5O3S.C9H18N2O2.2O2S/c1-18-16-33-30(35-24-14-15-25(24)36-31(40)41-32(4,5)6)37-28(18)23-17-39(21-10-8-7-9-11-21)29-22(23)12-13-26(34-29)27-19(2)38-42-20(27)3;1-14-12-25-24(33(4,30)31)27-22(14)19-13-29(17-8-6-5-7-9-17)23-18(19)10-11-20(26-23)21-15(2)28-32-16(21)3;1-9(2,3)13-8(12)11-7-5-4-6(7)10;2*1-3-2/h7-13,16-17,24-25H,14-15H2,1-6H3,(H,36,40)(H,33,35,37);5-13H,1-4H3;6-7H,4-5,10H2,1-3H3,(H,11,12);;/t24-,25-;;6-,7-;;/m0.0../s1
• InChIKey: PGTCZTULCPOHNC-AXODFEIFSA-N
• XLogP: 10.66
• TPSA: 356.39 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 24
• Rotatable Bonds: 11
• Heavy Atoms: 94
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1339.59
LogP ≤ 5	10.66
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	24

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S,2S)-2-aminocyclobutyl]carbamate;tert-butyl N-[(1S,2S)-2-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-phenylpyrrolo[2,3-b]pyridin-3-yl]-5-methylpyrimidin-2-yl]amino]cyclobutyl]carbamate;3,5-dimethyl-4-[3-(5-methyl-2-methylsulfonylpyrimidin-4-yl)-1-phenylpyrrolo[2,3-b]pyridin-6-yl]-1,2-oxazole;bis(sulfur dioxide)?

The IUPAC name of tert-butyl N-[(1S,2S)-2-aminocyclobutyl]carbamate;tert-butyl N-[(1S,2S)-2-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-phenylpyrrolo[2,3-b]pyridin-3-yl]-5-methylpyrimidin-2-yl]amino]cyclobutyl]carbamate;3,5-dimethyl-4-[3-(5-methyl-2-methylsulfonylpyrimidin-4-yl)-1-phenylpyrrolo[2,3-b]pyridin-6-yl]-1,2-oxazole;bis(sulfur dioxide) (CID 163866100) is tert-butyl N-[(1S,2S)-2-aminocyclobutyl]carbamate;tert-butyl N-[(1S,2S)-2-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-phenylpyrrolo[2,3-b]pyridin-3-yl]-5-methylpyrimidin-2-yl]amino]cyclobutyl]carbamate;3,5-dimethyl-4-[3-(5-methyl-2-methylsulfonylpyrimidin-4-yl)-1-phenylpyrrolo[2,3-b]pyridin-6-yl]-1,2-oxazole;bis(sulfur dioxide).

What is the SMILES notation for tert-butyl N-[(1S,2S)-2-aminocyclobutyl]carbamate;tert-butyl N-[(1S,2S)-2-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-phenylpyrrolo[2,3-b]pyridin-3-yl]-5-methylpyrimidin-2-yl]amino]cyclobutyl]carbamate;3,5-dimethyl-4-[3-(5-methyl-2-methylsulfonylpyrimidin-4-yl)-1-phenylpyrrolo[2,3-b]pyridin-6-yl]-1,2-oxazole;bis(sulfur dioxide)?

The canonical SMILES for tert-butyl N-[(1S,2S)-2-aminocyclobutyl]carbamate;tert-butyl N-[(1S,2S)-2-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-phenylpyrrolo[2,3-b]pyridin-3-yl]-5-methylpyrimidin-2-yl]amino]cyclobutyl]carbamate;3,5-dimethyl-4-[3-(5-methyl-2-methylsulfonylpyrimidin-4-yl)-1-phenylpyrrolo[2,3-b]pyridin-6-yl]-1,2-oxazole;bis(sulfur dioxide) is CC(C)(C)OC(=O)N[C@H]1CC[C@@H]1N.Cc1cnc(N[C@H]2CC[C@@H]2NC(=O)OC(C)(C)C)nc1-c1cn(-c2ccccc2)c2nc(-c3c(C)noc3C)ccc12.Cc1cnc(S(C)(=O)=O)nc1-c1cn(-c2ccccc2)c2nc(-c3c(C)noc3C)ccc12.O=S=O.O=S=O.

What is the InChIKey of tert-butyl N-[(1S,2S)-2-aminocyclobutyl]carbamate;tert-butyl N-[(1S,2S)-2-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-phenylpyrrolo[2,3-b]pyridin-3-yl]-5-methylpyrimidin-2-yl]amino]cyclobutyl]carbamate;3,5-dimethyl-4-[3-(5-methyl-2-methylsulfonylpyrimidin-4-yl)-1-phenylpyrrolo[2,3-b]pyridin-6-yl]-1,2-oxazole;bis(sulfur dioxide)?

The InChIKey is PGTCZTULCPOHNC-AXODFEIFSA-N. The full InChI is InChI=1S/C32H35N7O3.C24H21N5O3S.C9H18N2O2.2O2S/c1-18-16-33-30(35-24-14-15-25(24)36-31(40)41-32(4,5)6)37-28(18)23-17-39(21-10-8-7-9-11-21)29-22(23)12-13-26(34-29)27-19(2)38-42-20(27)3;1-14-12-25-24(33(4,30)31)27-22(14)19-13-29(17-8-6-5-7-9-17)23-18(19)10-11-20(26-23)21-15(2)28-32-16(21)3;1-9(2,3)13-8(12)11-7-5-4-6(7)10;2*1-3-2/h7-13,16-17,24-25H,14-15H2,1-6H3,(H,36,40)(H,33,35,37);5-13H,1-4H3;6-7H,4-5,10H2,1-3H3,(H,11,12);;/t24-,25-;;6-,7-;;/m0.0../s1.

What are the key properties of tert-butyl N-[(1S,2S)-2-aminocyclobutyl]carbamate;tert-butyl N-[(1S,2S)-2-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-phenylpyrrolo[2,3-b]pyridin-3-yl]-5-methylpyrimidin-2-yl]amino]cyclobutyl]carbamate;3,5-dimethyl-4-[3-(5-methyl-2-methylsulfonylpyrimidin-4-yl)-1-phenylpyrrolo[2,3-b]pyridin-6-yl]-1,2-oxazole;bis(sulfur dioxide)?

tert-butyl N-[(1S,2S)-2-aminocyclobutyl]carbamate;tert-butyl N-[(1S,2S)-2-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-phenylpyrrolo[2,3-b]pyridin-3-yl]-5-methylpyrimidin-2-yl]amino]cyclobutyl]carbamate;3,5-dimethyl-4-[3-(5-methyl-2-methylsulfonylpyrimidin-4-yl)-1-phenylpyrrolo[2,3-b]pyridin-6-yl]-1,2-oxazole;bis(sulfur dioxide) has a molecular weight of 1339.59 g/mol, XLogP of 10.66, 11 rotatable bonds, 4 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(1S,2S)-2-aminocyclobutyl]carbamate;tert-butyl N-[(1S,2S)-2-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-phenylpyrrolo[2,3-b]pyridin-3-yl]-5-methylpyrimidin-2-yl]amino]cyclobutyl]carbamate;3,5-dimethyl-4-[3-(5-methyl-2-methylsulfonylpyrimidin-4-yl)-1-phenylpyrrolo[2,3-b]pyridin-6-yl]-1,2-oxazole;bis(sulfur dioxide) is sourced from PubChem (CID 163866100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).