tert-butyl 3-[[8-(2-chloro-6-fluorophenyl)-2-[(3,4-difluorophenyl)methylamino]purin-9-yl]methyl]piperidine-1-carboxylate

C29H30ClF3N6O2 — CID 66937736

About tert-butyl 3-[[8-(2-chloro-6-fluorophenyl)-2-[(3,4-difluorophenyl)methylamino]purin-9-yl]methyl]piperidine-1-carboxylate

tert-butyl 3-[[8-(2-chloro-6-fluorophenyl)-2-[(3,4-difluorophenyl)methylamino]purin-9-yl]methyl]piperidine-1-carboxylate (PubChem CID 66937736) has the molecular formula C29H30ClF3N6O2 and a molecular weight of 587.05 g/mol. Its IUPAC name is tert-butyl 3-[[8-(2-chloro-6-fluorophenyl)-2-[(3,4-difluorophenyl)methylamino]purin-9-yl]methyl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3-[[8-(2-chloro-6-fluorophenyl)-2-[(3,4-difluorophenyl)methylamino]purin-9-yl]methyl]piperidine-1-carboxylate
• PubChem CID: 66937736
• Molecular Formula: C29H30ClF3N6O2
• Molecular Weight: 587.05 g/mol
• Exact Mass: 586.21
• IUPAC Name: tert-butyl 3-[[8-(2-chloro-6-fluorophenyl)-2-[(3,4-difluorophenyl)methylamino]purin-9-yl]methyl]piperidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCCC(Cn2c(-c3c(F)cccc3Cl)nc3cnc(NCc4ccc(F)c(F)c4)nc32)C1
• InChI: InChI=1S/C29H30ClF3N6O2/c1-29(2,3)41-28(40)38-11-5-6-18(15-38)16-39-25-23(36-26(39)24-19(30)7-4-8-21(24)32)14-35-27(37-25)34-13-17-9-10-20(31)22(33)12-17/h4,7-10,12,14,18H,5-6,11,13,15-16H2,1-3H3,(H,34,35,37)
• InChIKey: KCBVBZXWSMUIMD-UHFFFAOYSA-N
• XLogP: 6.82
• TPSA: 85.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	587.05
LogP ≤ 5	6.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[8-(2-chloro-6-fluorophenyl)-2-[(3,4-difluorophenyl)methylamino]purin-9-yl]methyl]piperidine-1-carboxylate?

The IUPAC name of tert-butyl 3-[[8-(2-chloro-6-fluorophenyl)-2-[(3,4-difluorophenyl)methylamino]purin-9-yl]methyl]piperidine-1-carboxylate (CID 66937736) is tert-butyl 3-[[8-(2-chloro-6-fluorophenyl)-2-[(3,4-difluorophenyl)methylamino]purin-9-yl]methyl]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 3-[[8-(2-chloro-6-fluorophenyl)-2-[(3,4-difluorophenyl)methylamino]purin-9-yl]methyl]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl 3-[[8-(2-chloro-6-fluorophenyl)-2-[(3,4-difluorophenyl)methylamino]purin-9-yl]methyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC(Cn2c(-c3c(F)cccc3Cl)nc3cnc(NCc4ccc(F)c(F)c4)nc32)C1.

What is the InChIKey of tert-butyl 3-[[8-(2-chloro-6-fluorophenyl)-2-[(3,4-difluorophenyl)methylamino]purin-9-yl]methyl]piperidine-1-carboxylate?

The InChIKey is KCBVBZXWSMUIMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30ClF3N6O2/c1-29(2,3)41-28(40)38-11-5-6-18(15-38)16-39-25-23(36-26(39)24-19(30)7-4-8-21(24)32)14-35-27(37-25)34-13-17-9-10-20(31)22(33)12-17/h4,7-10,12,14,18H,5-6,11,13,15-16H2,1-3H3,(H,34,35,37).

What are the key properties of tert-butyl 3-[[8-(2-chloro-6-fluorophenyl)-2-[(3,4-difluorophenyl)methylamino]purin-9-yl]methyl]piperidine-1-carboxylate?

tert-butyl 3-[[8-(2-chloro-6-fluorophenyl)-2-[(3,4-difluorophenyl)methylamino]purin-9-yl]methyl]piperidine-1-carboxylate has a molecular weight of 587.05 g/mol, XLogP of 6.82, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[[8-(2-chloro-6-fluorophenyl)-2-[(3,4-difluorophenyl)methylamino]purin-9-yl]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 66937736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).