4-(3-azabicyclo[3.2.1]octan-3-yl)-7-chloro-8-fluoro-2-methylsulfanyl-6H-pyrido[4,3-d]pyrimidin-5-one

C15H16ClFN4OS — CID 174147837

IUPAC4-(3-azabicyclo[3.2.1]octan-3-yl)-7-chloro-8-fluoro-2-methylsulfanyl-6H-pyrido[4,3-d]pyrimidin-5-one
SMILESCSc1nc(N2CC3CCC(C3)C2)c2c(=O)[nH]c(Cl)c(F)c2n1
InChIInChI=1S/C15H16ClFN4OS/c1-23-15-18-11-9(14(22)19-12(16)10(11)17)13(20-15)21-5-7-2-3-8(4-7)6-21/h7-8H,2-6H2,1H3,(H,19,22)
InChIKeyGPIICDDOBQBXHQ-UHFFFAOYSA-N
MW354.84 g/mol
LogP3.07
Rot. Bonds2

About 4-(3-azabicyclo[3.2.1]octan-3-yl)-7-chloro-8-fluoro-2-methylsulfanyl-6H-pyrido[4,3-d]pyrimidin-5-one

4-(3-azabicyclo[3.2.1]octan-3-yl)-7-chloro-8-fluoro-2-methylsulfanyl-6H-pyrido[4,3-d]pyrimidin-5-one (PubChem CID 174147837) has the molecular formula C15H16ClFN4OS and a molecular weight of 354.84 g/mol. Its IUPAC name is 4-(3-azabicyclo[3.2.1]octan-3-yl)-7-chloro-8-fluoro-2-methylsulfanyl-6H-pyrido[4,3-d]pyrimidin-5-one.

Molecular Properties

Compound Name4-(3-azabicyclo[3.2.1]octan-3-yl)-7-chloro-8-fluoro-2-methylsulfanyl-6H-pyrido[4,3-d]pyrimidin-5-one
PubChem CID174147837
Molecular FormulaC15H16ClFN4OS
Molecular Weight354.84 g/mol
Exact Mass354.07
IUPAC Name4-(3-azabicyclo[3.2.1]octan-3-yl)-7-chloro-8-fluoro-2-methylsulfanyl-6H-pyrido[4,3-d]pyrimidin-5-one
SMILESCSc1nc(N2CC3CCC(C3)C2)c2c(=O)[nH]c(Cl)c(F)c2n1
InChIInChI=1S/C15H16ClFN4OS/c1-23-15-18-11-9(14(22)19-12(16)10(11)17)13(20-15)21-5-7-2-3-8(4-7)6-21/h7-8H,2-6H2,1H3,(H,19,22)
InChIKeyGPIICDDOBQBXHQ-UHFFFAOYSA-N
XLogP3.07
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.84
LogP ≤ 53.07
H-Bond Donors ≤ 51
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)-7-chloro-8-fluoro-2-methylsulfanyl-6H-pyrido[4,3-d]pyrimidin-5-one?
The IUPAC name of 4-(3-azabicyclo[3.2.1]octan-3-yl)-7-chloro-8-fluoro-2-methylsulfanyl-6H-pyrido[4,3-d]pyrimidin-5-one (CID 174147837) is 4-(3-azabicyclo[3.2.1]octan-3-yl)-7-chloro-8-fluoro-2-methylsulfanyl-6H-pyrido[4,3-d]pyrimidin-5-one.
What is the SMILES notation for 4-(3-azabicyclo[3.2.1]octan-3-yl)-7-chloro-8-fluoro-2-methylsulfanyl-6H-pyrido[4,3-d]pyrimidin-5-one?
The canonical SMILES for 4-(3-azabicyclo[3.2.1]octan-3-yl)-7-chloro-8-fluoro-2-methylsulfanyl-6H-pyrido[4,3-d]pyrimidin-5-one is CSc1nc(N2CC3CCC(C3)C2)c2c(=O)[nH]c(Cl)c(F)c2n1.
What is the InChIKey of 4-(3-azabicyclo[3.2.1]octan-3-yl)-7-chloro-8-fluoro-2-methylsulfanyl-6H-pyrido[4,3-d]pyrimidin-5-one?
The InChIKey is GPIICDDOBQBXHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClFN4OS/c1-23-15-18-11-9(14(22)19-12(16)10(11)17)13(20-15)21-5-7-2-3-8(4-7)6-21/h7-8H,2-6H2,1H3,(H,19,22).
What are the key properties of 4-(3-azabicyclo[3.2.1]octan-3-yl)-7-chloro-8-fluoro-2-methylsulfanyl-6H-pyrido[4,3-d]pyrimidin-5-one?
4-(3-azabicyclo[3.2.1]octan-3-yl)-7-chloro-8-fluoro-2-methylsulfanyl-6H-pyrido[4,3-d]pyrimidin-5-one has a molecular weight of 354.84 g/mol, XLogP of 3.07, 2 rotatable bonds, 1 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)-7-chloro-8-fluoro-2-methylsulfanyl-6H-pyrido[4,3-d]pyrimidin-5-one is sourced from PubChem (CID 174147837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).