tert-butyl N-[5-(4-amino-7-chloro-2-ethylsulfanyl-8-fluoropyrido[4,3-d]pyrimidin-5-yl)-2-ethylhex-5-enyl]-N-propylcarbamate

C25H37ClFN5O2S — CID 169255198

About tert-butyl N-[5-(4-amino-7-chloro-2-ethylsulfanyl-8-fluoropyrido[4,3-d]pyrimidin-5-yl)-2-ethylhex-5-enyl]-N-propylcarbamate

tert-butyl N-[5-(4-amino-7-chloro-2-ethylsulfanyl-8-fluoropyrido[4,3-d]pyrimidin-5-yl)-2-ethylhex-5-enyl]-N-propylcarbamate (PubChem CID 169255198) has the molecular formula C25H37ClFN5O2S and a molecular weight of 526.12 g/mol. Its IUPAC name is tert-butyl N-[5-(4-amino-7-chloro-2-ethylsulfanyl-8-fluoropyrido[4,3-d]pyrimidin-5-yl)-2-ethylhex-5-enyl]-N-propylcarbamate.

Molecular Properties

• Compound Name: tert-butyl N-[5-(4-amino-7-chloro-2-ethylsulfanyl-8-fluoropyrido[4,3-d]pyrimidin-5-yl)-2-ethylhex-5-enyl]-N-propylcarbamate
• PubChem CID: 169255198
• Molecular Formula: C25H37ClFN5O2S
• Molecular Weight: 526.12 g/mol
• Exact Mass: 525.23
• IUPAC Name: tert-butyl N-[5-(4-amino-7-chloro-2-ethylsulfanyl-8-fluoropyrido[4,3-d]pyrimidin-5-yl)-2-ethylhex-5-enyl]-N-propylcarbamate
• SMILES: C=C(CCC(CC)CN(CCC)C(=O)OC(C)(C)C)c1nc(Cl)c(F)c2nc(SCC)nc(N)c12
• InChI: InChI=1S/C25H37ClFN5O2S/c1-8-13-32(24(33)34-25(5,6)7)14-16(9-2)12-11-15(4)19-17-20(18(27)21(26)29-19)30-23(35-10-3)31-22(17)28/h16H,4,8-14H2,1-3,5-7H3,(H2,28,30,31)
• InChIKey: HVFLLBXHTSRYLJ-UHFFFAOYSA-N
• XLogP: 6.98
• TPSA: 94.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	526.12
LogP ≤ 5	6.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-(4-amino-7-chloro-2-ethylsulfanyl-8-fluoropyrido[4,3-d]pyrimidin-5-yl)-2-ethylhex-5-enyl]-N-propylcarbamate?

The IUPAC name of tert-butyl N-[5-(4-amino-7-chloro-2-ethylsulfanyl-8-fluoropyrido[4,3-d]pyrimidin-5-yl)-2-ethylhex-5-enyl]-N-propylcarbamate (CID 169255198) is tert-butyl N-[5-(4-amino-7-chloro-2-ethylsulfanyl-8-fluoropyrido[4,3-d]pyrimidin-5-yl)-2-ethylhex-5-enyl]-N-propylcarbamate.

What is the SMILES notation for tert-butyl N-[5-(4-amino-7-chloro-2-ethylsulfanyl-8-fluoropyrido[4,3-d]pyrimidin-5-yl)-2-ethylhex-5-enyl]-N-propylcarbamate?

The canonical SMILES for tert-butyl N-[5-(4-amino-7-chloro-2-ethylsulfanyl-8-fluoropyrido[4,3-d]pyrimidin-5-yl)-2-ethylhex-5-enyl]-N-propylcarbamate is C=C(CCC(CC)CN(CCC)C(=O)OC(C)(C)C)c1nc(Cl)c(F)c2nc(SCC)nc(N)c12.

What is the InChIKey of tert-butyl N-[5-(4-amino-7-chloro-2-ethylsulfanyl-8-fluoropyrido[4,3-d]pyrimidin-5-yl)-2-ethylhex-5-enyl]-N-propylcarbamate?

The InChIKey is HVFLLBXHTSRYLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H37ClFN5O2S/c1-8-13-32(24(33)34-25(5,6)7)14-16(9-2)12-11-15(4)19-17-20(18(27)21(26)29-19)30-23(35-10-3)31-22(17)28/h16H,4,8-14H2,1-3,5-7H3,(H2,28,30,31).

What are the key properties of tert-butyl N-[5-(4-amino-7-chloro-2-ethylsulfanyl-8-fluoropyrido[4,3-d]pyrimidin-5-yl)-2-ethylhex-5-enyl]-N-propylcarbamate?

tert-butyl N-[5-(4-amino-7-chloro-2-ethylsulfanyl-8-fluoropyrido[4,3-d]pyrimidin-5-yl)-2-ethylhex-5-enyl]-N-propylcarbamate has a molecular weight of 526.12 g/mol, XLogP of 6.98, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[5-(4-amino-7-chloro-2-ethylsulfanyl-8-fluoropyrido[4,3-d]pyrimidin-5-yl)-2-ethylhex-5-enyl]-N-propylcarbamate is sourced from PubChem (CID 169255198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).