7-chloro-8-fluoro-5-methoxy-2-methylsulfanyl-4-piperidin-1-ylpyrido[4,3-d]pyrimidine

C14H16ClFN4OS — CID 169184888

IUPAC7-chloro-8-fluoro-5-methoxy-2-methylsulfanyl-4-piperidin-1-ylpyrido[4,3-d]pyrimidine
SMILESCOc1nc(Cl)c(F)c2nc(SC)nc(N3CCCCC3)c12
InChIInChI=1S/C14H16ClFN4OS/c1-21-13-8-10(9(16)11(15)18-13)17-14(22-2)19-12(8)20-6-4-3-5-7-20/h3-7H2,1-2H3
InChIKeyBLQFEGWDGPZQHT-UHFFFAOYSA-N
MW342.83 g/mol
LogP3.54
Rot. Bonds3

About 7-chloro-8-fluoro-5-methoxy-2-methylsulfanyl-4-piperidin-1-ylpyrido[4,3-d]pyrimidine

7-chloro-8-fluoro-5-methoxy-2-methylsulfanyl-4-piperidin-1-ylpyrido[4,3-d]pyrimidine (PubChem CID 169184888) has the molecular formula C14H16ClFN4OS and a molecular weight of 342.83 g/mol. Its IUPAC name is 7-chloro-8-fluoro-5-methoxy-2-methylsulfanyl-4-piperidin-1-ylpyrido[4,3-d]pyrimidine.

Molecular Properties

Compound Name7-chloro-8-fluoro-5-methoxy-2-methylsulfanyl-4-piperidin-1-ylpyrido[4,3-d]pyrimidine
PubChem CID169184888
Molecular FormulaC14H16ClFN4OS
Molecular Weight342.83 g/mol
Exact Mass342.07
IUPAC Name7-chloro-8-fluoro-5-methoxy-2-methylsulfanyl-4-piperidin-1-ylpyrido[4,3-d]pyrimidine
SMILESCOc1nc(Cl)c(F)c2nc(SC)nc(N3CCCCC3)c12
InChIInChI=1S/C14H16ClFN4OS/c1-21-13-8-10(9(16)11(15)18-13)17-14(22-2)19-12(8)20-6-4-3-5-7-20/h3-7H2,1-2H3
InChIKeyBLQFEGWDGPZQHT-UHFFFAOYSA-N
XLogP3.54
TPSA51.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.83
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-8-fluoro-5-methoxy-2-methylsulfanyl-4-piperidin-1-ylpyrido[4,3-d]pyrimidine?
The IUPAC name of 7-chloro-8-fluoro-5-methoxy-2-methylsulfanyl-4-piperidin-1-ylpyrido[4,3-d]pyrimidine (CID 169184888) is 7-chloro-8-fluoro-5-methoxy-2-methylsulfanyl-4-piperidin-1-ylpyrido[4,3-d]pyrimidine.
What is the SMILES notation for 7-chloro-8-fluoro-5-methoxy-2-methylsulfanyl-4-piperidin-1-ylpyrido[4,3-d]pyrimidine?
The canonical SMILES for 7-chloro-8-fluoro-5-methoxy-2-methylsulfanyl-4-piperidin-1-ylpyrido[4,3-d]pyrimidine is COc1nc(Cl)c(F)c2nc(SC)nc(N3CCCCC3)c12.
What is the InChIKey of 7-chloro-8-fluoro-5-methoxy-2-methylsulfanyl-4-piperidin-1-ylpyrido[4,3-d]pyrimidine?
The InChIKey is BLQFEGWDGPZQHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClFN4OS/c1-21-13-8-10(9(16)11(15)18-13)17-14(22-2)19-12(8)20-6-4-3-5-7-20/h3-7H2,1-2H3.
What are the key properties of 7-chloro-8-fluoro-5-methoxy-2-methylsulfanyl-4-piperidin-1-ylpyrido[4,3-d]pyrimidine?
7-chloro-8-fluoro-5-methoxy-2-methylsulfanyl-4-piperidin-1-ylpyrido[4,3-d]pyrimidine has a molecular weight of 342.83 g/mol, XLogP of 3.54, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-8-fluoro-5-methoxy-2-methylsulfanyl-4-piperidin-1-ylpyrido[4,3-d]pyrimidine is sourced from PubChem (CID 169184888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).