7-chloro-8-fluoro-4-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)-2-methylsulfanylpyrido[4,3-d]pyrimidine

C15H17ClFN5S — CID 169000185

IUPAC7-chloro-8-fluoro-4-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)-2-methylsulfanylpyrido[4,3-d]pyrimidine
SMILESCSc1nc(N2CC3CCC(C2)N3C)c2cnc(Cl)c(F)c2n1
InChIInChI=1S/C15H17ClFN5S/c1-21-8-3-4-9(21)7-22(6-8)14-10-5-18-13(16)11(17)12(10)19-15(20-14)23-2/h5,8-9H,3-4,6-7H2,1-2H3
InChIKeyYKXRVUGKCZEGMY-UHFFFAOYSA-N
MW353.85 g/mol
LogP2.82
Rot. Bonds2

About 7-chloro-8-fluoro-4-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)-2-methylsulfanylpyrido[4,3-d]pyrimidine

7-chloro-8-fluoro-4-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)-2-methylsulfanylpyrido[4,3-d]pyrimidine (PubChem CID 169000185) has the molecular formula C15H17ClFN5S and a molecular weight of 353.85 g/mol. Its IUPAC name is 7-chloro-8-fluoro-4-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)-2-methylsulfanylpyrido[4,3-d]pyrimidine.

Molecular Properties

Compound Name7-chloro-8-fluoro-4-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)-2-methylsulfanylpyrido[4,3-d]pyrimidine
PubChem CID169000185
Molecular FormulaC15H17ClFN5S
Molecular Weight353.85 g/mol
Exact Mass353.09
IUPAC Name7-chloro-8-fluoro-4-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)-2-methylsulfanylpyrido[4,3-d]pyrimidine
SMILESCSc1nc(N2CC3CCC(C2)N3C)c2cnc(Cl)c(F)c2n1
InChIInChI=1S/C15H17ClFN5S/c1-21-8-3-4-9(21)7-22(6-8)14-10-5-18-13(16)11(17)12(10)19-15(20-14)23-2/h5,8-9H,3-4,6-7H2,1-2H3
InChIKeyYKXRVUGKCZEGMY-UHFFFAOYSA-N
XLogP2.82
TPSA45.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.85
LogP ≤ 52.82
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-4-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)-2-methylsulfanylpyrido[4,3-d]pyrimidine?
The IUPAC name of 7-chloro-8-fluoro-4-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)-2-methylsulfanylpyrido[4,3-d]pyrimidine (CID 169000185) is 7-chloro-8-fluoro-4-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)-2-methylsulfanylpyrido[4,3-d]pyrimidine.
What is the SMILES notation for 7-chloro-8-fluoro-4-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)-2-methylsulfanylpyrido[4,3-d]pyrimidine?
The canonical SMILES for 7-chloro-8-fluoro-4-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)-2-methylsulfanylpyrido[4,3-d]pyrimidine is CSc1nc(N2CC3CCC(C2)N3C)c2cnc(Cl)c(F)c2n1.
What is the InChIKey of 7-chloro-8-fluoro-4-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)-2-methylsulfanylpyrido[4,3-d]pyrimidine?
The InChIKey is YKXRVUGKCZEGMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17ClFN5S/c1-21-8-3-4-9(21)7-22(6-8)14-10-5-18-13(16)11(17)12(10)19-15(20-14)23-2/h5,8-9H,3-4,6-7H2,1-2H3.
What are the key properties of 7-chloro-8-fluoro-4-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)-2-methylsulfanylpyrido[4,3-d]pyrimidine?
7-chloro-8-fluoro-4-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)-2-methylsulfanylpyrido[4,3-d]pyrimidine has a molecular weight of 353.85 g/mol, XLogP of 2.82, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-8-fluoro-4-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)-2-methylsulfanylpyrido[4,3-d]pyrimidine is sourced from PubChem (CID 169000185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).