5-bromo-7-chloro-2-ethylsulfanyl-8-fluoropyrido[4,3-d]pyrimidin-4-amine

C9H7BrClFN4S — CID 169255868

IUPAC5-bromo-7-chloro-2-ethylsulfanyl-8-fluoropyrido[4,3-d]pyrimidin-4-amine
SMILESCCSc1nc(N)c2c(Br)nc(Cl)c(F)c2n1
InChIInChI=1S/C9H7BrClFN4S/c1-2-17-9-14-5-3(8(13)16-9)6(10)15-7(11)4(5)12/h2H2,1H3,(H2,13,14,16)
InChIKeyZEWDLHJFFKXAEV-UHFFFAOYSA-N
MW337.61 g/mol
LogP3.27
Rot. Bonds2

About 5-bromo-7-chloro-2-ethylsulfanyl-8-fluoropyrido[4,3-d]pyrimidin-4-amine

5-bromo-7-chloro-2-ethylsulfanyl-8-fluoropyrido[4,3-d]pyrimidin-4-amine (PubChem CID 169255868) has the molecular formula C9H7BrClFN4S and a molecular weight of 337.61 g/mol. Its IUPAC name is 5-bromo-7-chloro-2-ethylsulfanyl-8-fluoropyrido[4,3-d]pyrimidin-4-amine.

Molecular Properties

Compound Name5-bromo-7-chloro-2-ethylsulfanyl-8-fluoropyrido[4,3-d]pyrimidin-4-amine
PubChem CID169255868
Molecular FormulaC9H7BrClFN4S
Molecular Weight337.61 g/mol
Exact Mass335.92
IUPAC Name5-bromo-7-chloro-2-ethylsulfanyl-8-fluoropyrido[4,3-d]pyrimidin-4-amine
SMILESCCSc1nc(N)c2c(Br)nc(Cl)c(F)c2n1
InChIInChI=1S/C9H7BrClFN4S/c1-2-17-9-14-5-3(8(13)16-9)6(10)15-7(11)4(5)12/h2H2,1H3,(H2,13,14,16)
InChIKeyZEWDLHJFFKXAEV-UHFFFAOYSA-N
XLogP3.27
TPSA64.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.61
LogP ≤ 53.27
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 5-bromo-7-chloro-2-ethylsulfanyl-8-fluoropyrido[4,3-d]pyrimidin-4-amine?
The IUPAC name of 5-bromo-7-chloro-2-ethylsulfanyl-8-fluoropyrido[4,3-d]pyrimidin-4-amine (CID 169255868) is 5-bromo-7-chloro-2-ethylsulfanyl-8-fluoropyrido[4,3-d]pyrimidin-4-amine.
What is the SMILES notation for 5-bromo-7-chloro-2-ethylsulfanyl-8-fluoropyrido[4,3-d]pyrimidin-4-amine?
The canonical SMILES for 5-bromo-7-chloro-2-ethylsulfanyl-8-fluoropyrido[4,3-d]pyrimidin-4-amine is CCSc1nc(N)c2c(Br)nc(Cl)c(F)c2n1.
What is the InChIKey of 5-bromo-7-chloro-2-ethylsulfanyl-8-fluoropyrido[4,3-d]pyrimidin-4-amine?
The InChIKey is ZEWDLHJFFKXAEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7BrClFN4S/c1-2-17-9-14-5-3(8(13)16-9)6(10)15-7(11)4(5)12/h2H2,1H3,(H2,13,14,16).
What are the key properties of 5-bromo-7-chloro-2-ethylsulfanyl-8-fluoropyrido[4,3-d]pyrimidin-4-amine?
5-bromo-7-chloro-2-ethylsulfanyl-8-fluoropyrido[4,3-d]pyrimidin-4-amine has a molecular weight of 337.61 g/mol, XLogP of 3.27, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-7-chloro-2-ethylsulfanyl-8-fluoropyrido[4,3-d]pyrimidin-4-amine is sourced from PubChem (CID 169255868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).