4-(3-azabicyclo[3.2.1]octan-3-yl)-5,7-dichloro-8-fluoro-2-methylsulfanylpyrido[4,3-d]pyrimidine

C15H15Cl2FN4S — CID 174147734

IUPAC4-(3-azabicyclo[3.2.1]octan-3-yl)-5,7-dichloro-8-fluoro-2-methylsulfanylpyrido[4,3-d]pyrimidine
SMILESCSc1nc(N2CC3CCC(C3)C2)c2c(Cl)nc(Cl)c(F)c2n1
InChIInChI=1S/C15H15Cl2FN4S/c1-23-15-19-11-9(12(16)20-13(17)10(11)18)14(21-15)22-5-7-2-3-8(4-7)6-22/h7-8H,2-6H2,1H3
InChIKeyGVMXLNZZUKRPBZ-UHFFFAOYSA-N
MW373.28 g/mol
LogP4.43
Rot. Bonds2

About 4-(3-azabicyclo[3.2.1]octan-3-yl)-5,7-dichloro-8-fluoro-2-methylsulfanylpyrido[4,3-d]pyrimidine

4-(3-azabicyclo[3.2.1]octan-3-yl)-5,7-dichloro-8-fluoro-2-methylsulfanylpyrido[4,3-d]pyrimidine (PubChem CID 174147734) has the molecular formula C15H15Cl2FN4S and a molecular weight of 373.28 g/mol. Its IUPAC name is 4-(3-azabicyclo[3.2.1]octan-3-yl)-5,7-dichloro-8-fluoro-2-methylsulfanylpyrido[4,3-d]pyrimidine.

Molecular Properties

Compound Name4-(3-azabicyclo[3.2.1]octan-3-yl)-5,7-dichloro-8-fluoro-2-methylsulfanylpyrido[4,3-d]pyrimidine
PubChem CID174147734
Molecular FormulaC15H15Cl2FN4S
Molecular Weight373.28 g/mol
Exact Mass372.04
IUPAC Name4-(3-azabicyclo[3.2.1]octan-3-yl)-5,7-dichloro-8-fluoro-2-methylsulfanylpyrido[4,3-d]pyrimidine
SMILESCSc1nc(N2CC3CCC(C3)C2)c2c(Cl)nc(Cl)c(F)c2n1
InChIInChI=1S/C15H15Cl2FN4S/c1-23-15-19-11-9(12(16)20-13(17)10(11)18)14(21-15)22-5-7-2-3-8(4-7)6-22/h7-8H,2-6H2,1H3
InChIKeyGVMXLNZZUKRPBZ-UHFFFAOYSA-N
XLogP4.43
TPSA41.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.28
LogP ≤ 54.43
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-(3-azabicyclo[3.2.1]octan-3-yl)-5,7-dichloro-8-fluoro-2-methylsulfanylpyrido[4,3-d]pyrimidine?
The IUPAC name of 4-(3-azabicyclo[3.2.1]octan-3-yl)-5,7-dichloro-8-fluoro-2-methylsulfanylpyrido[4,3-d]pyrimidine (CID 174147734) is 4-(3-azabicyclo[3.2.1]octan-3-yl)-5,7-dichloro-8-fluoro-2-methylsulfanylpyrido[4,3-d]pyrimidine.
What is the SMILES notation for 4-(3-azabicyclo[3.2.1]octan-3-yl)-5,7-dichloro-8-fluoro-2-methylsulfanylpyrido[4,3-d]pyrimidine?
The canonical SMILES for 4-(3-azabicyclo[3.2.1]octan-3-yl)-5,7-dichloro-8-fluoro-2-methylsulfanylpyrido[4,3-d]pyrimidine is CSc1nc(N2CC3CCC(C3)C2)c2c(Cl)nc(Cl)c(F)c2n1.
What is the InChIKey of 4-(3-azabicyclo[3.2.1]octan-3-yl)-5,7-dichloro-8-fluoro-2-methylsulfanylpyrido[4,3-d]pyrimidine?
The InChIKey is GVMXLNZZUKRPBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15Cl2FN4S/c1-23-15-19-11-9(12(16)20-13(17)10(11)18)14(21-15)22-5-7-2-3-8(4-7)6-22/h7-8H,2-6H2,1H3.
What are the key properties of 4-(3-azabicyclo[3.2.1]octan-3-yl)-5,7-dichloro-8-fluoro-2-methylsulfanylpyrido[4,3-d]pyrimidine?
4-(3-azabicyclo[3.2.1]octan-3-yl)-5,7-dichloro-8-fluoro-2-methylsulfanylpyrido[4,3-d]pyrimidine has a molecular weight of 373.28 g/mol, XLogP of 4.43, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-azabicyclo[3.2.1]octan-3-yl)-5,7-dichloro-8-fluoro-2-methylsulfanylpyrido[4,3-d]pyrimidine is sourced from PubChem (CID 174147734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).