tert-butyl 4-[2-[8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]-6-imino-7H-purin-3-yl]ethyl]-2-propan-2-ylpiperidine-1-carboxylate

C27H35BrN6O4S — CID 136508377

About tert-butyl 4-[2-[8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]-6-imino-7H-purin-3-yl]ethyl]-2-propan-2-ylpiperidine-1-carboxylate

tert-butyl 4-[2-[8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]-6-imino-7H-purin-3-yl]ethyl]-2-propan-2-ylpiperidine-1-carboxylate (PubChem CID 136508377) has the molecular formula C27H35BrN6O4S and a molecular weight of 619.59 g/mol. Its IUPAC name is tert-butyl 4-[2-[8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]-6-imino-7H-purin-3-yl]ethyl]-2-propan-2-ylpiperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[2-[8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]-6-imino-7H-purin-3-yl]ethyl]-2-propan-2-ylpiperidine-1-carboxylate
• PubChem CID: 136508377
• Molecular Formula: C27H35BrN6O4S
• Molecular Weight: 619.59 g/mol
• Exact Mass: 618.16
• IUPAC Name: tert-butyl 4-[2-[8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]-6-imino-7H-purin-3-yl]ethyl]-2-propan-2-ylpiperidine-1-carboxylate
• SMILES: [H]/N=c1\ncn(CCC2CCN(C(=O)OC(C)(C)C)C(C(C)C)C2)c2nc(Sc3cc4c(cc3Br)OCO4)[nH]c12
• InChI: InChI=1S/C27H35BrN6O4S/c1-15(2)18-10-16(7-9-34(18)26(35)38-27(3,4)5)6-8-33-13-30-23(29)22-24(33)32-25(31-22)39-21-12-20-19(11-17(21)28)36-14-37-20/h11-13,15-16,18,29H,6-10,14H2,1-5H3,(H,31,32)/b29-23-
• InChIKey: JMPSZEZKZJIVCQ-FAJYDZGRSA-N
• XLogP: 5.94
• TPSA: 118.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	619.59
LogP ≤ 5	5.94
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]-6-imino-7H-purin-3-yl]ethyl]-2-propan-2-ylpiperidine-1-carboxylate?

The IUPAC name of tert-butyl 4-[2-[8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]-6-imino-7H-purin-3-yl]ethyl]-2-propan-2-ylpiperidine-1-carboxylate (CID 136508377) is tert-butyl 4-[2-[8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]-6-imino-7H-purin-3-yl]ethyl]-2-propan-2-ylpiperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[2-[8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]-6-imino-7H-purin-3-yl]ethyl]-2-propan-2-ylpiperidine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[2-[8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]-6-imino-7H-purin-3-yl]ethyl]-2-propan-2-ylpiperidine-1-carboxylate is [H]/N=c1\ncn(CCC2CCN(C(=O)OC(C)(C)C)C(C(C)C)C2)c2nc(Sc3cc4c(cc3Br)OCO4)[nH]c12.

What is the InChIKey of tert-butyl 4-[2-[8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]-6-imino-7H-purin-3-yl]ethyl]-2-propan-2-ylpiperidine-1-carboxylate?

The InChIKey is JMPSZEZKZJIVCQ-FAJYDZGRSA-N. The full InChI is InChI=1S/C27H35BrN6O4S/c1-15(2)18-10-16(7-9-34(18)26(35)38-27(3,4)5)6-8-33-13-30-23(29)22-24(33)32-25(31-22)39-21-12-20-19(11-17(21)28)36-14-37-20/h11-13,15-16,18,29H,6-10,14H2,1-5H3,(H,31,32)/b29-23-.

What are the key properties of tert-butyl 4-[2-[8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]-6-imino-7H-purin-3-yl]ethyl]-2-propan-2-ylpiperidine-1-carboxylate?

tert-butyl 4-[2-[8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]-6-imino-7H-purin-3-yl]ethyl]-2-propan-2-ylpiperidine-1-carboxylate has a molecular weight of 619.59 g/mol, XLogP of 5.94, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[2-[8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]-6-imino-7H-purin-3-yl]ethyl]-2-propan-2-ylpiperidine-1-carboxylate is sourced from PubChem (CID 136508377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).