tert-butyl 2-[4-[2-[6-amino-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]ethyl]piperidine-1-carbonyl]pyrrolidine-1-carboxylate

C29H36BrN7O5S — CID 70927329

About tert-butyl 2-[4-[2-[6-amino-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]ethyl]piperidine-1-carbonyl]pyrrolidine-1-carboxylate

tert-butyl 2-[4-[2-[6-amino-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]ethyl]piperidine-1-carbonyl]pyrrolidine-1-carboxylate (PubChem CID 70927329) has the molecular formula C29H36BrN7O5S and a molecular weight of 674.62 g/mol. Its IUPAC name is tert-butyl 2-[4-[2-[6-amino-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]ethyl]piperidine-1-carbonyl]pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 2-[4-[2-[6-amino-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]ethyl]piperidine-1-carbonyl]pyrrolidine-1-carboxylate
• PubChem CID: 70927329
• Molecular Formula: C29H36BrN7O5S
• Molecular Weight: 674.62 g/mol
• Exact Mass: 673.17
• IUPAC Name: tert-butyl 2-[4-[2-[6-amino-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]ethyl]piperidine-1-carbonyl]pyrrolidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCCC1C(=O)N1CCC(CCn2c(Sc3cc4c(cc3Br)OCO4)nc3c(N)ncnc32)CC1
• InChI: InChI=1S/C29H36BrN7O5S/c1-29(2,3)42-28(39)36-9-4-5-19(36)26(38)35-10-6-17(7-11-35)8-12-37-25-23(24(31)32-15-33-25)34-27(37)43-22-14-21-20(13-18(22)30)40-16-41-21/h13-15,17,19H,4-12,16H2,1-3H3,(H2,31,32,33)
• InChIKey: RFZHYNVWZCWWLC-UHFFFAOYSA-N
• XLogP: 5.08
• TPSA: 137.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	674.62
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[4-[2-[6-amino-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]ethyl]piperidine-1-carbonyl]pyrrolidine-1-carboxylate?

The IUPAC name of tert-butyl 2-[4-[2-[6-amino-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]ethyl]piperidine-1-carbonyl]pyrrolidine-1-carboxylate (CID 70927329) is tert-butyl 2-[4-[2-[6-amino-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]ethyl]piperidine-1-carbonyl]pyrrolidine-1-carboxylate.

What is the SMILES notation for tert-butyl 2-[4-[2-[6-amino-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]ethyl]piperidine-1-carbonyl]pyrrolidine-1-carboxylate?

The canonical SMILES for tert-butyl 2-[4-[2-[6-amino-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]ethyl]piperidine-1-carbonyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC1C(=O)N1CCC(CCn2c(Sc3cc4c(cc3Br)OCO4)nc3c(N)ncnc32)CC1.

What is the InChIKey of tert-butyl 2-[4-[2-[6-amino-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]ethyl]piperidine-1-carbonyl]pyrrolidine-1-carboxylate?

The InChIKey is RFZHYNVWZCWWLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36BrN7O5S/c1-29(2,3)42-28(39)36-9-4-5-19(36)26(38)35-10-6-17(7-11-35)8-12-37-25-23(24(31)32-15-33-25)34-27(37)43-22-14-21-20(13-18(22)30)40-16-41-21/h13-15,17,19H,4-12,16H2,1-3H3,(H2,31,32,33).

What are the key properties of tert-butyl 2-[4-[2-[6-amino-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]ethyl]piperidine-1-carbonyl]pyrrolidine-1-carboxylate?

tert-butyl 2-[4-[2-[6-amino-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]ethyl]piperidine-1-carbonyl]pyrrolidine-1-carboxylate has a molecular weight of 674.62 g/mol, XLogP of 5.08, 6 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[4-[2-[6-amino-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]ethyl]piperidine-1-carbonyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 70927329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).