tert-butyl (3S)-3-[(4-chloro-5-methylpyrimidin-2-yl)amino]piperidine-1-carboxylate;tert-butyl (3S)-3-[[4-[6-(3,5-dimethyl-1,2,4-triazol-4-yl)-1-phenylpyrrolo[2,3-b]pyridin-3-yl]-5-methylpyrimidin-2-yl]amino]piperidine-1-carboxylate;[6-(3,5-dimethyl-1,2,4-triazol-4-yl)-1-phenylpyrrolo[2,3-b]pyridin-3-yl]boronic acid;bis(sulfur dioxide)

C64H76BClN18O10S2 — CID 163506706

About tert-butyl (3S)-3-[(4-chloro-5-methylpyrimidin-2-yl)amino]piperidine-1-carboxylate;tert-butyl (3S)-3-[[4-[6-(3,5-dimethyl-1,2,4-triazol-4-yl)-1-phenylpyrrolo[2,3-b]pyridin-3-yl]-5-methylpyrimidin-2-yl]amino]piperidine-1-carboxylate;[6-(3,5-dimethyl-1,2,4-triazol-4-yl)-1-phenylpyrrolo[2,3-b]pyridin-3-yl]boronic acid;bis(sulfur dioxide)

tert-butyl (3S)-3-[(4-chloro-5-methylpyrimidin-2-yl)amino]piperidine-1-carboxylate;tert-butyl (3S)-3-[[4-[6-(3,5-dimethyl-1,2,4-triazol-4-yl)-1-phenylpyrrolo[2,3-b]pyridin-3-yl]-5-methylpyrimidin-2-yl]amino]piperidine-1-carboxylate;[6-(3,5-dimethyl-1,2,4-triazol-4-yl)-1-phenylpyrrolo[2,3-b]pyridin-3-yl]boronic acid;bis(sulfur dioxide) (PubChem CID 163506706) has the molecular formula C64H76BClN18O10S2 and a molecular weight of 1367.83 g/mol. Its IUPAC name is tert-butyl (3S)-3-[(4-chloro-5-methylpyrimidin-2-yl)amino]piperidine-1-carboxylate;tert-butyl (3S)-3-[[4-[6-(3,5-dimethyl-1,2,4-triazol-4-yl)-1-phenylpyrrolo[2,3-b]pyridin-3-yl]-5-methylpyrimidin-2-yl]amino]piperidine-1-carboxylate;[6-(3,5-dimethyl-1,2,4-triazol-4-yl)-1-phenylpyrrolo[2,3-b]pyridin-3-yl]boronic acid;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-[[4-[6-(3,5-dimethyl-1,2,4-triazol-4-yl)-1-phenylpyrrolo[2,3-b]pyridin-3-yl]-5-methylpyrimidin-2-yl]amino]piperidine-1-carboxylate;[6-(3,5-dimethyl-1,2,4-triazol-4-yl)-1-phenylpyrrolo[2,3-b]pyridin-3-yl]boronic acid;bis(sulfur dioxide)
• PubChem CID: 163506706
• Molecular Formula: C64H76BClN18O10S2
• Molecular Weight: 1367.83 g/mol
• Exact Mass: 1366.52
• IUPAC Name: tert-butyl (3S)-3-[(4-chloro-5-methylpyrimidin-2-yl)amino]piperidine-1-carboxylate;tert-butyl (3S)-3-[[4-[6-(3,5-dimethyl-1,2,4-triazol-4-yl)-1-phenylpyrrolo[2,3-b]pyridin-3-yl]-5-methylpyrimidin-2-yl]amino]piperidine-1-carboxylate;[6-(3,5-dimethyl-1,2,4-triazol-4-yl)-1-phenylpyrrolo[2,3-b]pyridin-3-yl]boronic acid;bis(sulfur dioxide)
• SMILES: Cc1cnc(N[C@H]2CCCN(C(=O)OC(C)(C)C)C2)nc1-c1cn(-c2ccccc2)c2nc(-n3c(C)nnc3C)ccc12.Cc1cnc(N[C@H]2CCCN(C(=O)OC(C)(C)C)C2)nc1Cl.Cc1nnc(C)n1-c1ccc2c(B(O)O)cn(-c3ccccc3)c2n1.O=S=O.O=S=O
• InChI: InChI=1S/C32H37N9O2.C17H16BN5O2.C15H23ClN4O2.2O2S/c1-20-17-33-30(34-23-11-10-16-39(18-23)31(42)43-32(4,5)6)36-28(20)26-19-40(24-12-8-7-9-13-24)29-25(26)14-15-27(35-29)41-21(2)37-38-22(41)3;1-11-20-21-12(2)23(11)16-9-8-14-15(18(24)25)10-22(17(14)19-16)13-6-4-3-5-7-13;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/h7-9,12-15,17,19,23H,10-11,16,18H2,1-6H3,(H,33,34,36);3-10,24-25H,1-2H3;8,11H,5-7,9H2,1-4H3,(H,17,18,19);;/t23-;;11-;;/m0.0../s1
• InChIKey: CZDYMQWGSOHTGC-GITGEQSXSA-N
• XLogP: 8.61
• TPSA: 340.50 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 26
• Rotatable Bonds: 10
• Heavy Atoms: 96
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1367.83
LogP ≤ 5	8.61
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

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

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-[[4-[6-(3,5-dimethyl-1,2,4-triazol-4-yl)-1-phenylpyrrolo[2,3-b]pyridin-3-yl]-5-methylpyrimidin-2-yl]amino]piperidine-1-carboxylate;[6-(3,5-dimethyl-1,2,4-triazol-4-yl)-1-phenylpyrrolo[2,3-b]pyridin-3-yl]boronic acid;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-[[4-[6-(3,5-dimethyl-1,2,4-triazol-4-yl)-1-phenylpyrrolo[2,3-b]pyridin-3-yl]-5-methylpyrimidin-2-yl]amino]piperidine-1-carboxylate;[6-(3,5-dimethyl-1,2,4-triazol-4-yl)-1-phenylpyrrolo[2,3-b]pyridin-3-yl]boronic acid;bis(sulfur dioxide) (CID 163506706) is tert-butyl (3S)-3-[(4-chloro-5-methylpyrimidin-2-yl)amino]piperidine-1-carboxylate;tert-butyl (3S)-3-[[4-[6-(3,5-dimethyl-1,2,4-triazol-4-yl)-1-phenylpyrrolo[2,3-b]pyridin-3-yl]-5-methylpyrimidin-2-yl]amino]piperidine-1-carboxylate;[6-(3,5-dimethyl-1,2,4-triazol-4-yl)-1-phenylpyrrolo[2,3-b]pyridin-3-yl]boronic acid;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-[[4-[6-(3,5-dimethyl-1,2,4-triazol-4-yl)-1-phenylpyrrolo[2,3-b]pyridin-3-yl]-5-methylpyrimidin-2-yl]amino]piperidine-1-carboxylate;[6-(3,5-dimethyl-1,2,4-triazol-4-yl)-1-phenylpyrrolo[2,3-b]pyridin-3-yl]boronic acid;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-[[4-[6-(3,5-dimethyl-1,2,4-triazol-4-yl)-1-phenylpyrrolo[2,3-b]pyridin-3-yl]-5-methylpyrimidin-2-yl]amino]piperidine-1-carboxylate;[6-(3,5-dimethyl-1,2,4-triazol-4-yl)-1-phenylpyrrolo[2,3-b]pyridin-3-yl]boronic acid;bis(sulfur dioxide) is Cc1cnc(N[C@H]2CCCN(C(=O)OC(C)(C)C)C2)nc1-c1cn(-c2ccccc2)c2nc(-n3c(C)nnc3C)ccc12.Cc1cnc(N[C@H]2CCCN(C(=O)OC(C)(C)C)C2)nc1Cl.Cc1nnc(C)n1-c1ccc2c(B(O)O)cn(-c3ccccc3)c2n1.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-[[4-[6-(3,5-dimethyl-1,2,4-triazol-4-yl)-1-phenylpyrrolo[2,3-b]pyridin-3-yl]-5-methylpyrimidin-2-yl]amino]piperidine-1-carboxylate;[6-(3,5-dimethyl-1,2,4-triazol-4-yl)-1-phenylpyrrolo[2,3-b]pyridin-3-yl]boronic acid;bis(sulfur dioxide)?

The InChIKey is CZDYMQWGSOHTGC-GITGEQSXSA-N. The full InChI is InChI=1S/C32H37N9O2.C17H16BN5O2.C15H23ClN4O2.2O2S/c1-20-17-33-30(34-23-11-10-16-39(18-23)31(42)43-32(4,5)6)36-28(20)26-19-40(24-12-8-7-9-13-24)29-25(26)14-15-27(35-29)41-21(2)37-38-22(41)3;1-11-20-21-12(2)23(11)16-9-8-14-15(18(24)25)10-22(17(14)19-16)13-6-4-3-5-7-13;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/h7-9,12-15,17,19,23H,10-11,16,18H2,1-6H3,(H,33,34,36);3-10,24-25H,1-2H3;8,11H,5-7,9H2,1-4H3,(H,17,18,19);;/t23-;;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-[[4-[6-(3,5-dimethyl-1,2,4-triazol-4-yl)-1-phenylpyrrolo[2,3-b]pyridin-3-yl]-5-methylpyrimidin-2-yl]amino]piperidine-1-carboxylate;[6-(3,5-dimethyl-1,2,4-triazol-4-yl)-1-phenylpyrrolo[2,3-b]pyridin-3-yl]boronic acid;bis(sulfur dioxide)?

tert-butyl (3S)-3-[(4-chloro-5-methylpyrimidin-2-yl)amino]piperidine-1-carboxylate;tert-butyl (3S)-3-[[4-[6-(3,5-dimethyl-1,2,4-triazol-4-yl)-1-phenylpyrrolo[2,3-b]pyridin-3-yl]-5-methylpyrimidin-2-yl]amino]piperidine-1-carboxylate;[6-(3,5-dimethyl-1,2,4-triazol-4-yl)-1-phenylpyrrolo[2,3-b]pyridin-3-yl]boronic acid;bis(sulfur dioxide) has a molecular weight of 1367.83 g/mol, XLogP of 8.61, 10 rotatable bonds, 4 hydrogen bond donors, and 26 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-[[4-[6-(3,5-dimethyl-1,2,4-triazol-4-yl)-1-phenylpyrrolo[2,3-b]pyridin-3-yl]-5-methylpyrimidin-2-yl]amino]piperidine-1-carboxylate;[6-(3,5-dimethyl-1,2,4-triazol-4-yl)-1-phenylpyrrolo[2,3-b]pyridin-3-yl]boronic acid;bis(sulfur dioxide) is sourced from PubChem (CID 163506706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).