tert-butyl (3S)-3-[(4-chloro-5-methylpyrimidin-2-yl)amino]piperidine-1-carboxylate;tert-butyl (3S)-3-[[5-methyl-4-[6-(5-methyl-1,2,4-oxadiazol-3-yl)-1-phenylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]piperidine-1-carboxylate;5-methyl-3-(3-methyl-1-phenylpyrrolo[2,3-b]pyridin-6-yl)-1,2,4-oxadiazole;bis(sulfur dioxide)

C63H71ClN16O10S2 — CID 163496318

About tert-butyl (3S)-3-[(4-chloro-5-methylpyrimidin-2-yl)amino]piperidine-1-carboxylate;tert-butyl (3S)-3-[[5-methyl-4-[6-(5-methyl-1,2,4-oxadiazol-3-yl)-1-phenylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]piperidine-1-carboxylate;5-methyl-3-(3-methyl-1-phenylpyrrolo[2,3-b]pyridin-6-yl)-1,2,4-oxadiazole;bis(sulfur dioxide)

tert-butyl (3S)-3-[(4-chloro-5-methylpyrimidin-2-yl)amino]piperidine-1-carboxylate;tert-butyl (3S)-3-[[5-methyl-4-[6-(5-methyl-1,2,4-oxadiazol-3-yl)-1-phenylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]piperidine-1-carboxylate;5-methyl-3-(3-methyl-1-phenylpyrrolo[2,3-b]pyridin-6-yl)-1,2,4-oxadiazole;bis(sulfur dioxide) (PubChem CID 163496318) has the molecular formula C63H71ClN16O10S2 and a molecular weight of 1311.95 g/mol. Its IUPAC name is tert-butyl (3S)-3-[(4-chloro-5-methylpyrimidin-2-yl)amino]piperidine-1-carboxylate;tert-butyl (3S)-3-[[5-methyl-4-[6-(5-methyl-1,2,4-oxadiazol-3-yl)-1-phenylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]piperidine-1-carboxylate;5-methyl-3-(3-methyl-1-phenylpyrrolo[2,3-b]pyridin-6-yl)-1,2,4-oxadiazole;bis(sulfur dioxide).

Molecular Properties

• Compound Name: tert-butyl (3S)-3-[(4-chloro-5-methylpyrimidin-2-yl)amino]piperidine-1-carboxylate;tert-butyl (3S)-3-[[5-methyl-4-[6-(5-methyl-1,2,4-oxadiazol-3-yl)-1-phenylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]piperidine-1-carboxylate;5-methyl-3-(3-methyl-1-phenylpyrrolo[2,3-b]pyridin-6-yl)-1,2,4-oxadiazole;bis(sulfur dioxide)
• PubChem CID: 163496318
• Molecular Formula: C63H71ClN16O10S2
• Molecular Weight: 1311.95 g/mol
• Exact Mass: 1310.47
• IUPAC Name: tert-butyl (3S)-3-[(4-chloro-5-methylpyrimidin-2-yl)amino]piperidine-1-carboxylate;tert-butyl (3S)-3-[[5-methyl-4-[6-(5-methyl-1,2,4-oxadiazol-3-yl)-1-phenylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]piperidine-1-carboxylate;5-methyl-3-(3-methyl-1-phenylpyrrolo[2,3-b]pyridin-6-yl)-1,2,4-oxadiazole;bis(sulfur dioxide)
• SMILES: Cc1cnc(N[C@H]2CCCN(C(=O)OC(C)(C)C)C2)nc1Cl.Cc1nc(-c2ccc3c(-c4nc(N[C@H]5CCCN(C(=O)OC(C)(C)C)C5)ncc4C)cn(-c4ccccc4)c3n2)no1.Cc1nc(-c2ccc3c(C)cn(-c4ccccc4)c3n2)no1.O=S=O.O=S=O
• InChI: InChI=1S/C31H34N8O3.C17H14N4O.C15H23ClN4O2.2O2S/c1-19-16-32-29(34-21-10-9-15-38(17-21)30(40)41-31(3,4)5)36-26(19)24-18-39(22-11-7-6-8-12-22)28-23(24)13-14-25(35-28)27-33-20(2)42-37-27;1-11-10-21(13-6-4-3-5-7-13)17-14(11)8-9-15(19-17)16-18-12(2)22-20-16;1-10-8-17-13(19-12(10)16)18-11-6-5-7-20(9-11)14(21)22-15(2,3)4;2*1-3-2/h6-8,11-14,16,18,21H,9-10,15,17H2,1-5H3,(H,32,34,36);3-10H,1-2H3;8,11H,5-7,9H2,1-4H3,(H,17,18,19);;/t21-;;11-;;/m0.0../s1
• InChIKey: CRAOAZSCBLCRCG-JZJZYLIXSA-N
• XLogP: 11.56
• TPSA: 316.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 24
• Rotatable Bonds: 9
• Heavy Atoms: 92
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1311.95
LogP ≤ 5	11.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	24

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[(4-chloro-5-methylpyrimidin-2-yl)amino]piperidine-1-carboxylate;tert-butyl (3S)-3-[[5-methyl-4-[6-(5-methyl-1,2,4-oxadiazol-3-yl)-1-phenylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]piperidine-1-carboxylate;5-methyl-3-(3-methyl-1-phenylpyrrolo[2,3-b]pyridin-6-yl)-1,2,4-oxadiazole;bis(sulfur dioxide)?

The IUPAC name of tert-butyl (3S)-3-[(4-chloro-5-methylpyrimidin-2-yl)amino]piperidine-1-carboxylate;tert-butyl (3S)-3-[[5-methyl-4-[6-(5-methyl-1,2,4-oxadiazol-3-yl)-1-phenylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]piperidine-1-carboxylate;5-methyl-3-(3-methyl-1-phenylpyrrolo[2,3-b]pyridin-6-yl)-1,2,4-oxadiazole;bis(sulfur dioxide) (CID 163496318) is tert-butyl (3S)-3-[(4-chloro-5-methylpyrimidin-2-yl)amino]piperidine-1-carboxylate;tert-butyl (3S)-3-[[5-methyl-4-[6-(5-methyl-1,2,4-oxadiazol-3-yl)-1-phenylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]piperidine-1-carboxylate;5-methyl-3-(3-methyl-1-phenylpyrrolo[2,3-b]pyridin-6-yl)-1,2,4-oxadiazole;bis(sulfur dioxide).

What is the SMILES notation for tert-butyl (3S)-3-[(4-chloro-5-methylpyrimidin-2-yl)amino]piperidine-1-carboxylate;tert-butyl (3S)-3-[[5-methyl-4-[6-(5-methyl-1,2,4-oxadiazol-3-yl)-1-phenylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]piperidine-1-carboxylate;5-methyl-3-(3-methyl-1-phenylpyrrolo[2,3-b]pyridin-6-yl)-1,2,4-oxadiazole;bis(sulfur dioxide)?

The canonical SMILES for tert-butyl (3S)-3-[(4-chloro-5-methylpyrimidin-2-yl)amino]piperidine-1-carboxylate;tert-butyl (3S)-3-[[5-methyl-4-[6-(5-methyl-1,2,4-oxadiazol-3-yl)-1-phenylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]piperidine-1-carboxylate;5-methyl-3-(3-methyl-1-phenylpyrrolo[2,3-b]pyridin-6-yl)-1,2,4-oxadiazole;bis(sulfur dioxide) is Cc1cnc(N[C@H]2CCCN(C(=O)OC(C)(C)C)C2)nc1Cl.Cc1nc(-c2ccc3c(-c4nc(N[C@H]5CCCN(C(=O)OC(C)(C)C)C5)ncc4C)cn(-c4ccccc4)c3n2)no1.Cc1nc(-c2ccc3c(C)cn(-c4ccccc4)c3n2)no1.O=S=O.O=S=O.

What is the InChIKey of tert-butyl (3S)-3-[(4-chloro-5-methylpyrimidin-2-yl)amino]piperidine-1-carboxylate;tert-butyl (3S)-3-[[5-methyl-4-[6-(5-methyl-1,2,4-oxadiazol-3-yl)-1-phenylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]piperidine-1-carboxylate;5-methyl-3-(3-methyl-1-phenylpyrrolo[2,3-b]pyridin-6-yl)-1,2,4-oxadiazole;bis(sulfur dioxide)?

The InChIKey is CRAOAZSCBLCRCG-JZJZYLIXSA-N. The full InChI is InChI=1S/C31H34N8O3.C17H14N4O.C15H23ClN4O2.2O2S/c1-19-16-32-29(34-21-10-9-15-38(17-21)30(40)41-31(3,4)5)36-26(19)24-18-39(22-11-7-6-8-12-22)28-23(24)13-14-25(35-28)27-33-20(2)42-37-27;1-11-10-21(13-6-4-3-5-7-13)17-14(11)8-9-15(19-17)16-18-12(2)22-20-16;1-10-8-17-13(19-12(10)16)18-11-6-5-7-20(9-11)14(21)22-15(2,3)4;2*1-3-2/h6-8,11-14,16,18,21H,9-10,15,17H2,1-5H3,(H,32,34,36);3-10H,1-2H3;8,11H,5-7,9H2,1-4H3,(H,17,18,19);;/t21-;;11-;;/m0.0../s1.

What are the key properties of tert-butyl (3S)-3-[(4-chloro-5-methylpyrimidin-2-yl)amino]piperidine-1-carboxylate;tert-butyl (3S)-3-[[5-methyl-4-[6-(5-methyl-1,2,4-oxadiazol-3-yl)-1-phenylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]piperidine-1-carboxylate;5-methyl-3-(3-methyl-1-phenylpyrrolo[2,3-b]pyridin-6-yl)-1,2,4-oxadiazole;bis(sulfur dioxide)?

tert-butyl (3S)-3-[(4-chloro-5-methylpyrimidin-2-yl)amino]piperidine-1-carboxylate;tert-butyl (3S)-3-[[5-methyl-4-[6-(5-methyl-1,2,4-oxadiazol-3-yl)-1-phenylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]piperidine-1-carboxylate;5-methyl-3-(3-methyl-1-phenylpyrrolo[2,3-b]pyridin-6-yl)-1,2,4-oxadiazole;bis(sulfur dioxide) has a molecular weight of 1311.95 g/mol, XLogP of 11.56, 9 rotatable bonds, 2 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3S)-3-[(4-chloro-5-methylpyrimidin-2-yl)amino]piperidine-1-carboxylate;tert-butyl (3S)-3-[[5-methyl-4-[6-(5-methyl-1,2,4-oxadiazol-3-yl)-1-phenylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]piperidine-1-carboxylate;5-methyl-3-(3-methyl-1-phenylpyrrolo[2,3-b]pyridin-6-yl)-1,2,4-oxadiazole;bis(sulfur dioxide) is sourced from PubChem (CID 163496318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).