tert-butyl 6-[[6-amino-5-(4-phenylsulfanylbenzenecarboximidoyl)pyrimidin-4-yl]amino]-2-azabicyclo[2.2.1]heptane-2-carboxylate

C28H32N6O2S — CID 170191087

About tert-butyl 6-[[6-amino-5-(4-phenylsulfanylbenzenecarboximidoyl)pyrimidin-4-yl]amino]-2-azabicyclo[2.2.1]heptane-2-carboxylate

tert-butyl 6-[[6-amino-5-(4-phenylsulfanylbenzenecarboximidoyl)pyrimidin-4-yl]amino]-2-azabicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 170191087) has the molecular formula C28H32N6O2S and a molecular weight of 516.67 g/mol. Its IUPAC name is tert-butyl 6-[[6-amino-5-(4-phenylsulfanylbenzenecarboximidoyl)pyrimidin-4-yl]amino]-2-azabicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 6-[[6-amino-5-(4-phenylsulfanylbenzenecarboximidoyl)pyrimidin-4-yl]amino]-2-azabicyclo[2.2.1]heptane-2-carboxylate
• PubChem CID: 170191087
• Molecular Formula: C28H32N6O2S
• Molecular Weight: 516.67 g/mol
• Exact Mass: 516.23
• IUPAC Name: tert-butyl 6-[[6-amino-5-(4-phenylsulfanylbenzenecarboximidoyl)pyrimidin-4-yl]amino]-2-azabicyclo[2.2.1]heptane-2-carboxylate
• SMILES: [H]/N=C(\c1ccc(Sc2ccccc2)cc1)c1c(N)ncnc1NC1CC2CC1N(C(=O)OC(C)(C)C)C2
• InChI: InChI=1S/C28H32N6O2S/c1-28(2,3)36-27(35)34-15-17-13-21(22(34)14-17)33-26-23(25(30)31-16-32-26)24(29)18-9-11-20(12-10-18)37-19-7-5-4-6-8-19/h4-12,16-17,21-22,29H,13-15H2,1-3H3,(H3,30,31,32,33)/b29-24+
• InChIKey: COWDIFPNJXINFS-RMLRFSFXSA-N
• XLogP: 5.44
• TPSA: 117.22 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	516.67
LogP ≤ 5	5.44
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-[[6-amino-5-(4-phenylsulfanylbenzenecarboximidoyl)pyrimidin-4-yl]amino]-2-azabicyclo[2.2.1]heptane-2-carboxylate?

The IUPAC name of tert-butyl 6-[[6-amino-5-(4-phenylsulfanylbenzenecarboximidoyl)pyrimidin-4-yl]amino]-2-azabicyclo[2.2.1]heptane-2-carboxylate (CID 170191087) is tert-butyl 6-[[6-amino-5-(4-phenylsulfanylbenzenecarboximidoyl)pyrimidin-4-yl]amino]-2-azabicyclo[2.2.1]heptane-2-carboxylate.

What is the SMILES notation for tert-butyl 6-[[6-amino-5-(4-phenylsulfanylbenzenecarboximidoyl)pyrimidin-4-yl]amino]-2-azabicyclo[2.2.1]heptane-2-carboxylate?

The canonical SMILES for tert-butyl 6-[[6-amino-5-(4-phenylsulfanylbenzenecarboximidoyl)pyrimidin-4-yl]amino]-2-azabicyclo[2.2.1]heptane-2-carboxylate is [H]/N=C(\c1ccc(Sc2ccccc2)cc1)c1c(N)ncnc1NC1CC2CC1N(C(=O)OC(C)(C)C)C2.

What is the InChIKey of tert-butyl 6-[[6-amino-5-(4-phenylsulfanylbenzenecarboximidoyl)pyrimidin-4-yl]amino]-2-azabicyclo[2.2.1]heptane-2-carboxylate?

The InChIKey is COWDIFPNJXINFS-RMLRFSFXSA-N. The full InChI is InChI=1S/C28H32N6O2S/c1-28(2,3)36-27(35)34-15-17-13-21(22(34)14-17)33-26-23(25(30)31-16-32-26)24(29)18-9-11-20(12-10-18)37-19-7-5-4-6-8-19/h4-12,16-17,21-22,29H,13-15H2,1-3H3,(H3,30,31,32,33)/b29-24+.

What are the key properties of tert-butyl 6-[[6-amino-5-(4-phenylsulfanylbenzenecarboximidoyl)pyrimidin-4-yl]amino]-2-azabicyclo[2.2.1]heptane-2-carboxylate?

tert-butyl 6-[[6-amino-5-(4-phenylsulfanylbenzenecarboximidoyl)pyrimidin-4-yl]amino]-2-azabicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 516.67 g/mol, XLogP of 5.44, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 6-[[6-amino-5-(4-phenylsulfanylbenzenecarboximidoyl)pyrimidin-4-yl]amino]-2-azabicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 170191087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).