4-(azepan-1-yl)-7-chloro-8-fluoro-2-methylsulfanylpyrido[4,3-d]pyrimidine

C14H16ClFN4S — CID 169000723

IUPAC4-(azepan-1-yl)-7-chloro-8-fluoro-2-methylsulfanylpyrido[4,3-d]pyrimidine
SMILESCSc1nc(N2CCCCCC2)c2cnc(Cl)c(F)c2n1
InChIInChI=1S/C14H16ClFN4S/c1-21-14-18-11-9(8-17-12(15)10(11)16)13(19-14)20-6-4-2-3-5-7-20/h8H,2-7H2,1H3
InChIKeySWSLBLIHVMRBTB-UHFFFAOYSA-N
MW326.83 g/mol
LogP3.92
Rot. Bonds2

About 4-(azepan-1-yl)-7-chloro-8-fluoro-2-methylsulfanylpyrido[4,3-d]pyrimidine

4-(azepan-1-yl)-7-chloro-8-fluoro-2-methylsulfanylpyrido[4,3-d]pyrimidine (PubChem CID 169000723) has the molecular formula C14H16ClFN4S and a molecular weight of 326.83 g/mol. Its IUPAC name is 4-(azepan-1-yl)-7-chloro-8-fluoro-2-methylsulfanylpyrido[4,3-d]pyrimidine.

Molecular Properties

Compound Name4-(azepan-1-yl)-7-chloro-8-fluoro-2-methylsulfanylpyrido[4,3-d]pyrimidine
PubChem CID169000723
Molecular FormulaC14H16ClFN4S
Molecular Weight326.83 g/mol
Exact Mass326.08
IUPAC Name4-(azepan-1-yl)-7-chloro-8-fluoro-2-methylsulfanylpyrido[4,3-d]pyrimidine
SMILESCSc1nc(N2CCCCCC2)c2cnc(Cl)c(F)c2n1
InChIInChI=1S/C14H16ClFN4S/c1-21-14-18-11-9(8-17-12(15)10(11)16)13(19-14)20-6-4-2-3-5-7-20/h8H,2-7H2,1H3
InChIKeySWSLBLIHVMRBTB-UHFFFAOYSA-N
XLogP3.92
TPSA41.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.83
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 4-(azepan-1-yl)-7-chloro-8-fluoro-2-methylsulfanylpyrido[4,3-d]pyrimidine?
The IUPAC name of 4-(azepan-1-yl)-7-chloro-8-fluoro-2-methylsulfanylpyrido[4,3-d]pyrimidine (CID 169000723) is 4-(azepan-1-yl)-7-chloro-8-fluoro-2-methylsulfanylpyrido[4,3-d]pyrimidine.
What is the SMILES notation for 4-(azepan-1-yl)-7-chloro-8-fluoro-2-methylsulfanylpyrido[4,3-d]pyrimidine?
The canonical SMILES for 4-(azepan-1-yl)-7-chloro-8-fluoro-2-methylsulfanylpyrido[4,3-d]pyrimidine is CSc1nc(N2CCCCCC2)c2cnc(Cl)c(F)c2n1.
What is the InChIKey of 4-(azepan-1-yl)-7-chloro-8-fluoro-2-methylsulfanylpyrido[4,3-d]pyrimidine?
The InChIKey is SWSLBLIHVMRBTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClFN4S/c1-21-14-18-11-9(8-17-12(15)10(11)16)13(19-14)20-6-4-2-3-5-7-20/h8H,2-7H2,1H3.
What are the key properties of 4-(azepan-1-yl)-7-chloro-8-fluoro-2-methylsulfanylpyrido[4,3-d]pyrimidine?
4-(azepan-1-yl)-7-chloro-8-fluoro-2-methylsulfanylpyrido[4,3-d]pyrimidine has a molecular weight of 326.83 g/mol, XLogP of 3.92, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(azepan-1-yl)-7-chloro-8-fluoro-2-methylsulfanylpyrido[4,3-d]pyrimidine is sourced from PubChem (CID 169000723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).