7-chloro-8-fluoro-2-methylsulfanyl-5-(1-piperazin-2-ylethoxy)-3H-pyrido[4,3-d]pyrimidin-4-one

C14H17ClFN5O2S — CID 177041954

IUPAC7-chloro-8-fluoro-2-methylsulfanyl-5-(1-piperazin-2-ylethoxy)-3H-pyrido[4,3-d]pyrimidin-4-one
SMILESCSc1nc2c(F)c(Cl)nc(OC(C)C3CNCCN3)c2c(=O)[nH]1
InChIInChI=1S/C14H17ClFN5O2S/c1-6(7-5-17-3-4-18-7)23-13-8-10(9(16)11(15)20-13)19-14(24-2)21-12(8)22/h6-7,17-18H,3-5H2,1-2H3,(H,19,21,22)
InChIKeyBCDMSZSHAWAEOU-UHFFFAOYSA-N
MW373.84 g/mol
LogP1.16
Rot. Bonds4

About 7-chloro-8-fluoro-2-methylsulfanyl-5-(1-piperazin-2-ylethoxy)-3H-pyrido[4,3-d]pyrimidin-4-one

7-chloro-8-fluoro-2-methylsulfanyl-5-(1-piperazin-2-ylethoxy)-3H-pyrido[4,3-d]pyrimidin-4-one (PubChem CID 177041954) has the molecular formula C14H17ClFN5O2S and a molecular weight of 373.84 g/mol. Its IUPAC name is 7-chloro-8-fluoro-2-methylsulfanyl-5-(1-piperazin-2-ylethoxy)-3H-pyrido[4,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name7-chloro-8-fluoro-2-methylsulfanyl-5-(1-piperazin-2-ylethoxy)-3H-pyrido[4,3-d]pyrimidin-4-one
PubChem CID177041954
Molecular FormulaC14H17ClFN5O2S
Molecular Weight373.84 g/mol
Exact Mass373.08
IUPAC Name7-chloro-8-fluoro-2-methylsulfanyl-5-(1-piperazin-2-ylethoxy)-3H-pyrido[4,3-d]pyrimidin-4-one
SMILESCSc1nc2c(F)c(Cl)nc(OC(C)C3CNCCN3)c2c(=O)[nH]1
InChIInChI=1S/C14H17ClFN5O2S/c1-6(7-5-17-3-4-18-7)23-13-8-10(9(16)11(15)20-13)19-14(24-2)21-12(8)22/h6-7,17-18H,3-5H2,1-2H3,(H,19,21,22)
InChIKeyBCDMSZSHAWAEOU-UHFFFAOYSA-N
XLogP1.16
TPSA91.93 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.84
LogP ≤ 51.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 7-chloro-8-fluoro-2-methylsulfanyl-5-(1-piperazin-2-ylethoxy)-3H-pyrido[4,3-d]pyrimidin-4-one with MolForge

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Related Compounds

tert-butyl (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-carboxylate
CID 165124435
tert-butyl 2-[(2,7-dichloro-8-fluoro-4-oxo-3H-pyrido[4,3-d]pyrimidin-5-yl)oxymethyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 167294937
tert-butyl (1S,2S,5R)-2-[(1S)-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 167494780
tert-butyl (1S,2S,5R)-2-[(1S)-1-[(7-chloro-8-fluoro-2-methylsulfanyl-4-oxo-3H-pyrido[4,3-d]pyrimidin-5-yl)oxy]butyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 167494802
tert-butyl (1R,2S,5S)-2-[(1R)-1-[(7-chloro-8-fluoro-2-methylsulfanyl-4-oxo-3H-pyrido[4,3-d]pyrimidin-5-yl)oxy]-2,2-difluoroethyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 167494807
tert-butyl (2R,5S)-5-[(1S)-1-[(7-chloro-8-fluoro-2-methylsulfanyl-4-oxo-3H-pyrido[4,3-d]pyrimidin-5-yl)oxy]ethyl]-2-methylpiperazine-1-carboxylate
CID 167494841
tert-butyl (1S,2S,5R)-2-[(S)-(7-chloro-8-fluoro-2-methylsulfanyl-4-oxo-3H-pyrido[4,3-d]pyrimidin-5-yl)oxy-cyclopropylmethyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 167494845
tert-butyl (1S,2S,5R)-2-[(1S)-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-carboxylate
CID 167494882
tert-butyl (1R,2S,5S)-2-[(1S)-1-[(7-chloro-8-fluoro-2-methylsulfanyl-4-oxo-3H-pyrido[4,3-d]pyrimidin-5-yl)oxy]-2,2-difluoroethyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 167494892
7-chloro-8-fluoro-5-methoxy-2-(methylthio)pyrido[4,3-d]pyrimidin-4(1H)-one
CID 168203945
tert-butyl 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-carboxylate
CID 169609676
2,7-dichloro-5-ethoxy-8-fluoro-3H-pyrido[4,3-d]pyrimidin-4-one
CID 169658735

Frequently Asked Questions

What is the IUPAC name of 7-chloro-8-fluoro-2-methylsulfanyl-5-(1-piperazin-2-ylethoxy)-3H-pyrido[4,3-d]pyrimidin-4-one?
The IUPAC name of 7-chloro-8-fluoro-2-methylsulfanyl-5-(1-piperazin-2-ylethoxy)-3H-pyrido[4,3-d]pyrimidin-4-one (CID 177041954) is 7-chloro-8-fluoro-2-methylsulfanyl-5-(1-piperazin-2-ylethoxy)-3H-pyrido[4,3-d]pyrimidin-4-one.
What is the SMILES notation for 7-chloro-8-fluoro-2-methylsulfanyl-5-(1-piperazin-2-ylethoxy)-3H-pyrido[4,3-d]pyrimidin-4-one?
The canonical SMILES for 7-chloro-8-fluoro-2-methylsulfanyl-5-(1-piperazin-2-ylethoxy)-3H-pyrido[4,3-d]pyrimidin-4-one is CSc1nc2c(F)c(Cl)nc(OC(C)C3CNCCN3)c2c(=O)[nH]1.
What is the InChIKey of 7-chloro-8-fluoro-2-methylsulfanyl-5-(1-piperazin-2-ylethoxy)-3H-pyrido[4,3-d]pyrimidin-4-one?
The InChIKey is BCDMSZSHAWAEOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClFN5O2S/c1-6(7-5-17-3-4-18-7)23-13-8-10(9(16)11(15)20-13)19-14(24-2)21-12(8)22/h6-7,17-18H,3-5H2,1-2H3,(H,19,21,22).
What are the key properties of 7-chloro-8-fluoro-2-methylsulfanyl-5-(1-piperazin-2-ylethoxy)-3H-pyrido[4,3-d]pyrimidin-4-one?
7-chloro-8-fluoro-2-methylsulfanyl-5-(1-piperazin-2-ylethoxy)-3H-pyrido[4,3-d]pyrimidin-4-one has a molecular weight of 373.84 g/mol, XLogP of 1.16, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-8-fluoro-2-methylsulfanyl-5-(1-piperazin-2-ylethoxy)-3H-pyrido[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 177041954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).