tert-butyl 4-[5-[(1S)-1-[(5-cyano-6-ethyl-2-methylsulfonylpyrimidin-4-yl)amino]ethyl]-1-methylpyrrolo[3,2-b]pyridin-6-yl]piperazine-1-carboxylate

C27H36N8O4S — CID 118214766

About tert-butyl 4-[5-[(1S)-1-[(5-cyano-6-ethyl-2-methylsulfonylpyrimidin-4-yl)amino]ethyl]-1-methylpyrrolo[3,2-b]pyridin-6-yl]piperazine-1-carboxylate

tert-butyl 4-[5-[(1S)-1-[(5-cyano-6-ethyl-2-methylsulfonylpyrimidin-4-yl)amino]ethyl]-1-methylpyrrolo[3,2-b]pyridin-6-yl]piperazine-1-carboxylate (PubChem CID 118214766) has the molecular formula C27H36N8O4S and a molecular weight of 568.70 g/mol. Its IUPAC name is tert-butyl 4-[5-[(1S)-1-[(5-cyano-6-ethyl-2-methylsulfonylpyrimidin-4-yl)amino]ethyl]-1-methylpyrrolo[3,2-b]pyridin-6-yl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[5-[(1S)-1-[(5-cyano-6-ethyl-2-methylsulfonylpyrimidin-4-yl)amino]ethyl]-1-methylpyrrolo[3,2-b]pyridin-6-yl]piperazine-1-carboxylate
• PubChem CID: 118214766
• Molecular Formula: C27H36N8O4S
• Molecular Weight: 568.70 g/mol
• Exact Mass: 568.26
• IUPAC Name: tert-butyl 4-[5-[(1S)-1-[(5-cyano-6-ethyl-2-methylsulfonylpyrimidin-4-yl)amino]ethyl]-1-methylpyrrolo[3,2-b]pyridin-6-yl]piperazine-1-carboxylate
• SMILES: CCc1nc(S(C)(=O)=O)nc(N[C@@H](C)c2nc3ccn(C)c3cc2N2CCN(C(=O)OC(C)(C)C)CC2)c1C#N
• InChI: InChI=1S/C27H36N8O4S/c1-8-19-18(16-28)24(32-25(31-19)40(7,37)38)29-17(2)23-22(15-21-20(30-23)9-10-33(21)6)34-11-13-35(14-12-34)26(36)39-27(3,4)5/h9-10,15,17H,8,11-14H2,1-7H3,(H,29,31,32)/t17-/m0/s1
• InChIKey: JQZWMBYBRGLFBT-KRWDZBQOSA-N
• XLogP: 3.43
• TPSA: 146.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	568.70
LogP ≤ 5	3.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[5-[(1S)-1-[(5-cyano-6-ethyl-2-methylsulfonylpyrimidin-4-yl)amino]ethyl]-1-methylpyrrolo[3,2-b]pyridin-6-yl]piperazine-1-carboxylate?

The IUPAC name of tert-butyl 4-[5-[(1S)-1-[(5-cyano-6-ethyl-2-methylsulfonylpyrimidin-4-yl)amino]ethyl]-1-methylpyrrolo[3,2-b]pyridin-6-yl]piperazine-1-carboxylate (CID 118214766) is tert-butyl 4-[5-[(1S)-1-[(5-cyano-6-ethyl-2-methylsulfonylpyrimidin-4-yl)amino]ethyl]-1-methylpyrrolo[3,2-b]pyridin-6-yl]piperazine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[5-[(1S)-1-[(5-cyano-6-ethyl-2-methylsulfonylpyrimidin-4-yl)amino]ethyl]-1-methylpyrrolo[3,2-b]pyridin-6-yl]piperazine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[5-[(1S)-1-[(5-cyano-6-ethyl-2-methylsulfonylpyrimidin-4-yl)amino]ethyl]-1-methylpyrrolo[3,2-b]pyridin-6-yl]piperazine-1-carboxylate is CCc1nc(S(C)(=O)=O)nc(N[C@@H](C)c2nc3ccn(C)c3cc2N2CCN(C(=O)OC(C)(C)C)CC2)c1C#N.

What is the InChIKey of tert-butyl 4-[5-[(1S)-1-[(5-cyano-6-ethyl-2-methylsulfonylpyrimidin-4-yl)amino]ethyl]-1-methylpyrrolo[3,2-b]pyridin-6-yl]piperazine-1-carboxylate?

The InChIKey is JQZWMBYBRGLFBT-KRWDZBQOSA-N. The full InChI is InChI=1S/C27H36N8O4S/c1-8-19-18(16-28)24(32-25(31-19)40(7,37)38)29-17(2)23-22(15-21-20(30-23)9-10-33(21)6)34-11-13-35(14-12-34)26(36)39-27(3,4)5/h9-10,15,17H,8,11-14H2,1-7H3,(H,29,31,32)/t17-/m0/s1.

What are the key properties of tert-butyl 4-[5-[(1S)-1-[(5-cyano-6-ethyl-2-methylsulfonylpyrimidin-4-yl)amino]ethyl]-1-methylpyrrolo[3,2-b]pyridin-6-yl]piperazine-1-carboxylate?

tert-butyl 4-[5-[(1S)-1-[(5-cyano-6-ethyl-2-methylsulfonylpyrimidin-4-yl)amino]ethyl]-1-methylpyrrolo[3,2-b]pyridin-6-yl]piperazine-1-carboxylate has a molecular weight of 568.70 g/mol, XLogP of 3.43, 6 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[5-[(1S)-1-[(5-cyano-6-ethyl-2-methylsulfonylpyrimidin-4-yl)amino]ethyl]-1-methylpyrrolo[3,2-b]pyridin-6-yl]piperazine-1-carboxylate is sourced from PubChem (CID 118214766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).