tert-butyl (3S)-3-[[8-(4-amino-2-chlorophenyl)-2-[(3,4-difluorophenyl)methylamino]purin-9-yl]methyl]piperidine-1-carboxylate

C29H32ClF2N7O2 — CID 58155835

About tert-butyl (3S)-3-[[8-(4-amino-2-chlorophenyl)-2-[(3,4-difluorophenyl)methylamino]purin-9-yl]methyl]piperidine-1-carboxylate

tert-butyl (3S)-3-[[8-(4-amino-2-chlorophenyl)-2-[(3,4-difluorophenyl)methylamino]purin-9-yl]methyl]piperidine-1-carboxylate (PubChem CID 58155835) has the molecular formula C29H32ClF2N7O2 and a molecular weight of 584.07 g/mol. Its IUPAC name is tert-butyl (3S)-3-[[8-(4-amino-2-chlorophenyl)-2-[(3,4-difluorophenyl)methylamino]purin-9-yl]methyl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (3S)-3-[[8-(4-amino-2-chlorophenyl)-2-[(3,4-difluorophenyl)methylamino]purin-9-yl]methyl]piperidine-1-carboxylate
• PubChem CID: 58155835
• Molecular Formula: C29H32ClF2N7O2
• Molecular Weight: 584.07 g/mol
• Exact Mass: 583.23
• IUPAC Name: tert-butyl (3S)-3-[[8-(4-amino-2-chlorophenyl)-2-[(3,4-difluorophenyl)methylamino]purin-9-yl]methyl]piperidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCC[C@@H](Cn2c(-c3ccc(N)cc3Cl)nc3cnc(NCc4ccc(F)c(F)c4)nc32)C1
• InChI: InChI=1S/C29H32ClF2N7O2/c1-29(2,3)41-28(40)38-10-4-5-18(15-38)16-39-25(20-8-7-19(33)12-21(20)30)36-24-14-35-27(37-26(24)39)34-13-17-6-9-22(31)23(32)11-17/h6-9,11-12,14,18H,4-5,10,13,15-16,33H2,1-3H3,(H,34,35,37)/t18-/m1/s1
• InChIKey: GWPCILSUTAWIEB-GOSISDBHSA-N
• XLogP: 6.27
• TPSA: 111.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	584.07
LogP ≤ 5	6.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of tert-butyl (3S)-3-[[8-(4-amino-2-chlorophenyl)-2-[(3,4-difluorophenyl)methylamino]purin-9-yl]methyl]piperidine-1-carboxylate (CID 58155835) is tert-butyl (3S)-3-[[8-(4-amino-2-chlorophenyl)-2-[(3,4-difluorophenyl)methylamino]purin-9-yl]methyl]piperidine-1-carboxylate.

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

The canonical SMILES for tert-butyl (3S)-3-[[8-(4-amino-2-chlorophenyl)-2-[(3,4-difluorophenyl)methylamino]purin-9-yl]methyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@@H](Cn2c(-c3ccc(N)cc3Cl)nc3cnc(NCc4ccc(F)c(F)c4)nc32)C1.

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

The InChIKey is GWPCILSUTAWIEB-GOSISDBHSA-N. The full InChI is InChI=1S/C29H32ClF2N7O2/c1-29(2,3)41-28(40)38-10-4-5-18(15-38)16-39-25(20-8-7-19(33)12-21(20)30)36-24-14-35-27(37-26(24)39)34-13-17-6-9-22(31)23(32)11-17/h6-9,11-12,14,18H,4-5,10,13,15-16,33H2,1-3H3,(H,34,35,37)/t18-/m1/s1.

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

tert-butyl (3S)-3-[[8-(4-amino-2-chlorophenyl)-2-[(3,4-difluorophenyl)methylamino]purin-9-yl]methyl]piperidine-1-carboxylate has a molecular weight of 584.07 g/mol, XLogP of 6.27, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3S)-3-[[8-(4-amino-2-chlorophenyl)-2-[(3,4-difluorophenyl)methylamino]purin-9-yl]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 58155835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).