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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Related Compounds

7-Chloro-8-fluoro-4-(4-methylpiperazin-1-yl)-2-methylsulfanylpyrido[4,3-d]pyrimidine
CID 154644309
2,7-Dichloro-8-fluoro-4-(3-methylsulfanylazepan-1-yl)pyrido[4,3-d]pyrimidine
CID 164534568
4,7-Dichloro-8-fluoro-2-(methylthio)pyrido[4,3-d]pyrimidine-5-carbonitrile
CID 166138852
(4,7-Dichloro-8-fluoro-2-(methylthio)pyrido[4,3-d]pyrimidin-5-yl)methanamine
CID 166138876
4,7-Dichloro-8-fluoro-2-(methylthio)pyrido[4,3-d]pyrimidin-5-amine
CID 166138911
4,5,7-Trichloro-8-fluoro-2-(methylthio)pyrido[4,3-d]pyrimidine
CID 168876777
4-(3-Azabicyclo[3.2.1]octan-3-yl)-2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidine
CID 168999507
7-chloro-4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-methylsulfanylpyrido[4,3-d]pyrimidine
CID 168999632
7-Chloro-8-fluoro-4-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)-2-methylsulfanylpyrido[4,3-d]pyrimidine
CID 169000185
4-(Azepan-1-yl)-7-chloro-8-fluoro-2-methylsulfanylpyrido[4,3-d]pyrimidine
CID 169000723
2,7-dichloro-4-[(1R,5S)-8,8-difluoro-3-azabicyclo[3.2.1]octan-3-yl]-8-fluoropyrido[4,3-d]pyrimidine
CID 169228117
12-Chloro-16-ethylsulfanyl-9,9,13-trifluoro-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaene;ethane
CID 169255138

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).