2-(5-azidopentyl)-N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine

C23H21ClFN7OS — CID 23158993

About 2-(5-azidopentyl)-N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine

2-(5-azidopentyl)-N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine (PubChem CID 23158993) has the molecular formula C23H21ClFN7OS and a molecular weight of 497.99 g/mol. Its IUPAC name is 2-(5-azidopentyl)-N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine.

Molecular Properties

• Compound Name: 2-(5-azidopentyl)-N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine
• PubChem CID: 23158993
• Molecular Formula: C23H21ClFN7OS
• Molecular Weight: 497.99 g/mol
• Exact Mass: 497.12
• IUPAC Name: 2-(5-azidopentyl)-N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine
• SMILES: [N-]=[N+]=NCCCCCc1nc2c(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)ncnc2s1
• InChI: InChI=1S/C23H21ClFN7OS/c24-18-12-17(8-9-19(18)33-13-15-5-4-6-16(25)11-15)30-22-21-23(28-14-27-22)34-20(31-21)7-2-1-3-10-29-32-26/h4-6,8-9,11-12,14H,1-3,7,10,13H2,(H,27,28,30)
• InChIKey: MSEPMNQQFPNBRQ-UHFFFAOYSA-N
• XLogP: 7.22
• TPSA: 108.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	497.99
LogP ≤ 5	7.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(5-azidopentyl)-N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine?

The IUPAC name of 2-(5-azidopentyl)-N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine (CID 23158993) is 2-(5-azidopentyl)-N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine.

What is the SMILES notation for 2-(5-azidopentyl)-N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine?

The canonical SMILES for 2-(5-azidopentyl)-N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine is [N-]=[N+]=NCCCCCc1nc2c(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)ncnc2s1.

What is the InChIKey of 2-(5-azidopentyl)-N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine?

The InChIKey is MSEPMNQQFPNBRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClFN7OS/c24-18-12-17(8-9-19(18)33-13-15-5-4-6-16(25)11-15)30-22-21-23(28-14-27-22)34-20(31-21)7-2-1-3-10-29-32-26/h4-6,8-9,11-12,14H,1-3,7,10,13H2,(H,27,28,30).

What are the key properties of 2-(5-azidopentyl)-N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine?

2-(5-azidopentyl)-N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine has a molecular weight of 497.99 g/mol, XLogP of 7.22, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(5-azidopentyl)-N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine is sourced from PubChem (CID 23158993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).