tert-butyl N-[6-(4-amino-7-chloro-2-ethylsulfonyl-8-fluoropyrido[4,3-d]pyrimidin-5-yl)hexyl]-N-butylcarbamate

C24H37ClFN5O4S — CID 169255782

About tert-butyl N-[6-(4-amino-7-chloro-2-ethylsulfonyl-8-fluoropyrido[4,3-d]pyrimidin-5-yl)hexyl]-N-butylcarbamate

tert-butyl N-[6-(4-amino-7-chloro-2-ethylsulfonyl-8-fluoropyrido[4,3-d]pyrimidin-5-yl)hexyl]-N-butylcarbamate (PubChem CID 169255782) has the molecular formula C24H37ClFN5O4S and a molecular weight of 546.11 g/mol. Its IUPAC name is tert-butyl N-[6-(4-amino-7-chloro-2-ethylsulfonyl-8-fluoropyrido[4,3-d]pyrimidin-5-yl)hexyl]-N-butylcarbamate.

Molecular Properties

• Compound Name: tert-butyl N-[6-(4-amino-7-chloro-2-ethylsulfonyl-8-fluoropyrido[4,3-d]pyrimidin-5-yl)hexyl]-N-butylcarbamate
• PubChem CID: 169255782
• Molecular Formula: C24H37ClFN5O4S
• Molecular Weight: 546.11 g/mol
• Exact Mass: 545.22
• IUPAC Name: tert-butyl N-[6-(4-amino-7-chloro-2-ethylsulfonyl-8-fluoropyrido[4,3-d]pyrimidin-5-yl)hexyl]-N-butylcarbamate
• SMILES: CCCCN(CCCCCCc1nc(Cl)c(F)c2nc(S(=O)(=O)CC)nc(N)c12)C(=O)OC(C)(C)C
• InChI: InChI=1S/C24H37ClFN5O4S/c1-6-8-14-31(23(32)35-24(3,4)5)15-12-10-9-11-13-16-17-19(18(26)20(25)28-16)29-22(30-21(17)27)36(33,34)7-2/h6-15H2,1-5H3,(H2,27,29,30)
• InChIKey: JHUHQGZDCGPCNQ-UHFFFAOYSA-N
• XLogP: 5.33
• TPSA: 128.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.11
LogP ≤ 5	5.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[6-(4-amino-7-chloro-2-ethylsulfonyl-8-fluoropyrido[4,3-d]pyrimidin-5-yl)hexyl]-N-butylcarbamate?

The IUPAC name of tert-butyl N-[6-(4-amino-7-chloro-2-ethylsulfonyl-8-fluoropyrido[4,3-d]pyrimidin-5-yl)hexyl]-N-butylcarbamate (CID 169255782) is tert-butyl N-[6-(4-amino-7-chloro-2-ethylsulfonyl-8-fluoropyrido[4,3-d]pyrimidin-5-yl)hexyl]-N-butylcarbamate.

What is the SMILES notation for tert-butyl N-[6-(4-amino-7-chloro-2-ethylsulfonyl-8-fluoropyrido[4,3-d]pyrimidin-5-yl)hexyl]-N-butylcarbamate?

The canonical SMILES for tert-butyl N-[6-(4-amino-7-chloro-2-ethylsulfonyl-8-fluoropyrido[4,3-d]pyrimidin-5-yl)hexyl]-N-butylcarbamate is CCCCN(CCCCCCc1nc(Cl)c(F)c2nc(S(=O)(=O)CC)nc(N)c12)C(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl N-[6-(4-amino-7-chloro-2-ethylsulfonyl-8-fluoropyrido[4,3-d]pyrimidin-5-yl)hexyl]-N-butylcarbamate?

The InChIKey is JHUHQGZDCGPCNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H37ClFN5O4S/c1-6-8-14-31(23(32)35-24(3,4)5)15-12-10-9-11-13-16-17-19(18(26)20(25)28-16)29-22(30-21(17)27)36(33,34)7-2/h6-15H2,1-5H3,(H2,27,29,30).

What are the key properties of tert-butyl N-[6-(4-amino-7-chloro-2-ethylsulfonyl-8-fluoropyrido[4,3-d]pyrimidin-5-yl)hexyl]-N-butylcarbamate?

tert-butyl N-[6-(4-amino-7-chloro-2-ethylsulfonyl-8-fluoropyrido[4,3-d]pyrimidin-5-yl)hexyl]-N-butylcarbamate has a molecular weight of 546.11 g/mol, XLogP of 5.33, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[6-(4-amino-7-chloro-2-ethylsulfonyl-8-fluoropyrido[4,3-d]pyrimidin-5-yl)hexyl]-N-butylcarbamate is sourced from PubChem (CID 169255782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).