7-chloro-8-fluoro-5-[1-(4-methylpiperazin-2-yl)ethoxy]-2-methylsulfanyl-3H-pyrido[4,3-d]pyrimidin-4-one;ethane

C17H25ClFN5O2S — CID 177041934

IUPAC7-chloro-8-fluoro-5-[1-(4-methylpiperazin-2-yl)ethoxy]-2-methylsulfanyl-3H-pyrido[4,3-d]pyrimidin-4-one;ethane
SMILESCC.CSc1nc2c(F)c(Cl)nc(OC(C)C3CN(C)CCN3)c2c(=O)[nH]1
InChIInChI=1S/C15H19ClFN5O2S.C2H6/c1-7(8-6-22(2)5-4-18-8)24-14-9-11(10(17)12(16)20-14)19-15(25-3)21-13(9)23;1-2/h7-8,18H,4-6H2,1-3H3,(H,19,21,23);1-2H3
InChIKeyPJIGXTAWMYXLNY-UHFFFAOYSA-N
MW417.94 g/mol
LogP2.53
Rot. Bonds4

About 7-chloro-8-fluoro-5-[1-(4-methylpiperazin-2-yl)ethoxy]-2-methylsulfanyl-3H-pyrido[4,3-d]pyrimidin-4-one;ethane

7-chloro-8-fluoro-5-[1-(4-methylpiperazin-2-yl)ethoxy]-2-methylsulfanyl-3H-pyrido[4,3-d]pyrimidin-4-one;ethane (PubChem CID 177041934) has the molecular formula C17H25ClFN5O2S and a molecular weight of 417.94 g/mol. Its IUPAC name is 7-chloro-8-fluoro-5-[1-(4-methylpiperazin-2-yl)ethoxy]-2-methylsulfanyl-3H-pyrido[4,3-d]pyrimidin-4-one;ethane.

Molecular Properties

Compound Name7-chloro-8-fluoro-5-[1-(4-methylpiperazin-2-yl)ethoxy]-2-methylsulfanyl-3H-pyrido[4,3-d]pyrimidin-4-one;ethane
PubChem CID177041934
Molecular FormulaC17H25ClFN5O2S
Molecular Weight417.94 g/mol
Exact Mass417.14
IUPAC Name7-chloro-8-fluoro-5-[1-(4-methylpiperazin-2-yl)ethoxy]-2-methylsulfanyl-3H-pyrido[4,3-d]pyrimidin-4-one;ethane
SMILESCC.CSc1nc2c(F)c(Cl)nc(OC(C)C3CN(C)CCN3)c2c(=O)[nH]1
InChIInChI=1S/C15H19ClFN5O2S.C2H6/c1-7(8-6-22(2)5-4-18-8)24-14-9-11(10(17)12(16)20-14)19-15(25-3)21-13(9)23;1-2/h7-8,18H,4-6H2,1-3H3,(H,19,21,23);1-2H3
InChIKeyPJIGXTAWMYXLNY-UHFFFAOYSA-N
XLogP2.53
TPSA83.14 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.94
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

7-chloro-8-fluoro-2-methylsulfanyl-5-(1-piperazin-2-ylethoxy)-3H-pyrido[4,3-d]pyrimidin-4-one
CID 177041954
(1S,2R,5R)-2-[1-[(7-chloro-8-fluoro-2-methylsulfanyl-4-oxo-3H-pyrido[4,3-d]pyrimidin-5-yl)oxy]-2,2,2-trifluoroethyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid
CID 170357216
tert-butyl N-(2-aminoethyl)-N-[3-[(7-chloro-8-fluoro-2-methylsulfanyl-4-oxo-3H-pyrido[4,3-d]pyrimidin-5-yl)oxy]butyl]carbamate;ethane
CID 177041550
tert-butyl (1S,2S,5R)-2-[1-[(7-chloro-8-fluoro-2-methylsulfanyl-4-oxo-3H-pyrido[4,3-d]pyrimidin-5-yl)oxy]propyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 176778532
tert-butyl (2R)-2-[(7-chloro-8-fluoro-2-methylsulfanyl-4-oxo-3H-pyrido[4,3-d]pyrimidin-5-yl)oxy]piperidine-1-carboxylate
CID 170726383
(1S,2S,5R)-2-[1-[(7,8-dichloro-2-methylsulfanyl-4-oxo-3H-pyrido[4,3-d]pyrimidin-5-yl)oxy]ethyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid
CID 170357309
(1S,2S,5R)-2-[(7-chloro-8-fluoro-2-methylsulfanyl-4-oxo-3H-pyrido[4,3-d]pyrimidin-5-yl)oxymethyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid
CID 170357150
(1S,2S,5R)-2-[2-[tert-butyl(diphenyl)silyl]oxy-1-[(7-chloro-8-fluoro-2-methylsulfanyl-4-oxo-3H-pyrido[4,3-d]pyrimidin-5-yl)oxy]ethyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid
CID 174147096
7-chloro-8-fluoro-5-[2-[[(1R)-1-[3-(methylphosphanylamino)pyrazin-2-yl]ethyl]amino]ethoxy]-2-methylsulfanyl-3H-pyrido[4,3-d]pyrimidin-4-one
CID 175627090
7-bromo-6-chloro-8-fluoro-5-methyl-2-methylsulfanyl-3H-quinazolin-4-one
CID 174252885
7-chloro-8-fluoro-5-[2-[[(1R)-1-[4-[(4-methoxyphenyl)methylamino]pyrimidin-5-yl]ethyl]amino]ethoxy]-2-methylsulfanyl-3H-pyrido[4,3-d]pyrimidin-4-one
CID 171756806
tert-butyl N-[4-(7-chloro-8-fluoro-2-methylsulfanyl-4-oxo-3H-pyrido[4,3-d]pyrimidin-5-yl)-3-methylbutyl]-N-[2-(methylamino)ethyl]carbamate;ethane;methane
CID 177041386

Frequently Asked Questions

What is the IUPAC name of 7-chloro-8-fluoro-5-[1-(4-methylpiperazin-2-yl)ethoxy]-2-methylsulfanyl-3H-pyrido[4,3-d]pyrimidin-4-one;ethane?
The IUPAC name of 7-chloro-8-fluoro-5-[1-(4-methylpiperazin-2-yl)ethoxy]-2-methylsulfanyl-3H-pyrido[4,3-d]pyrimidin-4-one;ethane (CID 177041934) is 7-chloro-8-fluoro-5-[1-(4-methylpiperazin-2-yl)ethoxy]-2-methylsulfanyl-3H-pyrido[4,3-d]pyrimidin-4-one;ethane.
What is the SMILES notation for 7-chloro-8-fluoro-5-[1-(4-methylpiperazin-2-yl)ethoxy]-2-methylsulfanyl-3H-pyrido[4,3-d]pyrimidin-4-one;ethane?
The canonical SMILES for 7-chloro-8-fluoro-5-[1-(4-methylpiperazin-2-yl)ethoxy]-2-methylsulfanyl-3H-pyrido[4,3-d]pyrimidin-4-one;ethane is CC.CSc1nc2c(F)c(Cl)nc(OC(C)C3CN(C)CCN3)c2c(=O)[nH]1.
What is the InChIKey of 7-chloro-8-fluoro-5-[1-(4-methylpiperazin-2-yl)ethoxy]-2-methylsulfanyl-3H-pyrido[4,3-d]pyrimidin-4-one;ethane?
The InChIKey is PJIGXTAWMYXLNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19ClFN5O2S.C2H6/c1-7(8-6-22(2)5-4-18-8)24-14-9-11(10(17)12(16)20-14)19-15(25-3)21-13(9)23;1-2/h7-8,18H,4-6H2,1-3H3,(H,19,21,23);1-2H3.
What are the key properties of 7-chloro-8-fluoro-5-[1-(4-methylpiperazin-2-yl)ethoxy]-2-methylsulfanyl-3H-pyrido[4,3-d]pyrimidin-4-one;ethane?
7-chloro-8-fluoro-5-[1-(4-methylpiperazin-2-yl)ethoxy]-2-methylsulfanyl-3H-pyrido[4,3-d]pyrimidin-4-one;ethane has a molecular weight of 417.94 g/mol, XLogP of 2.53, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-8-fluoro-5-[1-(4-methylpiperazin-2-yl)ethoxy]-2-methylsulfanyl-3H-pyrido[4,3-d]pyrimidin-4-one;ethane is sourced from PubChem (CID 177041934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).