4-(7-chloro-8-fluoro-2-methylsulfanylpyrido[4,3-d]pyrimidin-4-yl)-2-(cyanomethyl)piperazine-1-carboxylic acid

C15H14ClFN6O2S — CID 170310547

IUPAC4-(7-chloro-8-fluoro-2-methylsulfanylpyrido[4,3-d]pyrimidin-4-yl)-2-(cyanomethyl)piperazine-1-carboxylic acid
SMILESCSc1nc(N2CCN(C(=O)O)C(CC#N)C2)c2cnc(Cl)c(F)c2n1
InChIInChI=1S/C15H14ClFN6O2S/c1-26-14-20-11-9(6-19-12(16)10(11)17)13(21-14)22-4-5-23(15(24)25)8(7-22)2-3-18/h6,8H,2,4-5,7H2,1H3,(H,24,25)
InChIKeyMYCUGAPQIJUGLZ-UHFFFAOYSA-N
MW396.84 g/mol
LogP2.62
Rot. Bonds3

About 4-(7-chloro-8-fluoro-2-methylsulfanylpyrido[4,3-d]pyrimidin-4-yl)-2-(cyanomethyl)piperazine-1-carboxylic acid

4-(7-chloro-8-fluoro-2-methylsulfanylpyrido[4,3-d]pyrimidin-4-yl)-2-(cyanomethyl)piperazine-1-carboxylic acid (PubChem CID 170310547) has the molecular formula C15H14ClFN6O2S and a molecular weight of 396.84 g/mol. Its IUPAC name is 4-(7-chloro-8-fluoro-2-methylsulfanylpyrido[4,3-d]pyrimidin-4-yl)-2-(cyanomethyl)piperazine-1-carboxylic acid.

Molecular Properties

Compound Name4-(7-chloro-8-fluoro-2-methylsulfanylpyrido[4,3-d]pyrimidin-4-yl)-2-(cyanomethyl)piperazine-1-carboxylic acid
PubChem CID170310547
Molecular FormulaC15H14ClFN6O2S
Molecular Weight396.84 g/mol
Exact Mass396.06
IUPAC Name4-(7-chloro-8-fluoro-2-methylsulfanylpyrido[4,3-d]pyrimidin-4-yl)-2-(cyanomethyl)piperazine-1-carboxylic acid
SMILESCSc1nc(N2CCN(C(=O)O)C(CC#N)C2)c2cnc(Cl)c(F)c2n1
InChIInChI=1S/C15H14ClFN6O2S/c1-26-14-20-11-9(6-19-12(16)10(11)17)13(21-14)22-4-5-23(15(24)25)8(7-22)2-3-18/h6,8H,2,4-5,7H2,1H3,(H,24,25)
InChIKeyMYCUGAPQIJUGLZ-UHFFFAOYSA-N
XLogP2.62
TPSA106.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.84
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (2S)-4-[7-chloro-8-fluoro-2-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylate
CID 154644422
(2S)-4-[(3R)-7-chloro-2'-methylsulfanylspiro[1,2-dihydroindene-3,7'-6,8-dihydro-5H-quinazoline]-4'-yl]-2-(cyanomethyl)piperazine-1-carboxylic acid
CID 166665072
(2S)-4-(7-bromo-2-chloropyrido[3,2-d]pyrimidin-4-yl)-2-(cyanomethyl)piperazine-1-carboxylic acid
CID 170310728
2-(cyanomethyl)-4-[7-(3-hydroxynaphthalen-1-yl)-2-methylsulfanyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylic acid
CID 175575354
2-[(2S)-4-(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)piperazin-2-yl]acetonitrile
CID 164922384
4-(7-bromo-2-chloroquinazolin-4-yl)-2-(cyanomethyl)piperazine-1-carboxylic acid
CID 170310651
(2S)-2-(cyanomethyl)-4-(2-methylsulfanylspiro[5,6-dihydropyrano[2,3-d]pyrimidine-7,9'-fluorene]-4-yl)piperazine-1-carboxylic acid
CID 174225814
tert-butyl (1R,5S)-3-(7-chloro-8-fluoro-2-methylsulfanylpyrido[4,3-d]pyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 162766371
(2S)-4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-8-fluoro-2-[[(3R)-1-methylpyrrolidin-3-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylic acid
CID 155210991
4-[7-(8-chloronaphthalen-1-yl)-8-fluoro-2-[[(2S,4R)-4-methoxy-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylic acid
CID 155211132
benzyl (2S)-4-[7-chloro-8-fluoro-2-[3-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]propoxy]pyrido[4,3-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylate
CID 155211266
2-(cyanomethyl)-4-[8-fluoro-7-(3-hydroxynaphthalen-1-yl)pyrido[4,3-d]pyrimidin-4-yl]piperazine-1-carboxylic acid
CID 155210973

Frequently Asked Questions

What is the IUPAC name of 4-(7-chloro-8-fluoro-2-methylsulfanylpyrido[4,3-d]pyrimidin-4-yl)-2-(cyanomethyl)piperazine-1-carboxylic acid?
The IUPAC name of 4-(7-chloro-8-fluoro-2-methylsulfanylpyrido[4,3-d]pyrimidin-4-yl)-2-(cyanomethyl)piperazine-1-carboxylic acid (CID 170310547) is 4-(7-chloro-8-fluoro-2-methylsulfanylpyrido[4,3-d]pyrimidin-4-yl)-2-(cyanomethyl)piperazine-1-carboxylic acid.
What is the SMILES notation for 4-(7-chloro-8-fluoro-2-methylsulfanylpyrido[4,3-d]pyrimidin-4-yl)-2-(cyanomethyl)piperazine-1-carboxylic acid?
The canonical SMILES for 4-(7-chloro-8-fluoro-2-methylsulfanylpyrido[4,3-d]pyrimidin-4-yl)-2-(cyanomethyl)piperazine-1-carboxylic acid is CSc1nc(N2CCN(C(=O)O)C(CC#N)C2)c2cnc(Cl)c(F)c2n1.
What is the InChIKey of 4-(7-chloro-8-fluoro-2-methylsulfanylpyrido[4,3-d]pyrimidin-4-yl)-2-(cyanomethyl)piperazine-1-carboxylic acid?
The InChIKey is MYCUGAPQIJUGLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClFN6O2S/c1-26-14-20-11-9(6-19-12(16)10(11)17)13(21-14)22-4-5-23(15(24)25)8(7-22)2-3-18/h6,8H,2,4-5,7H2,1H3,(H,24,25).
What are the key properties of 4-(7-chloro-8-fluoro-2-methylsulfanylpyrido[4,3-d]pyrimidin-4-yl)-2-(cyanomethyl)piperazine-1-carboxylic acid?
4-(7-chloro-8-fluoro-2-methylsulfanylpyrido[4,3-d]pyrimidin-4-yl)-2-(cyanomethyl)piperazine-1-carboxylic acid has a molecular weight of 396.84 g/mol, XLogP of 2.62, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(7-chloro-8-fluoro-2-methylsulfanylpyrido[4,3-d]pyrimidin-4-yl)-2-(cyanomethyl)piperazine-1-carboxylic acid is sourced from PubChem (CID 170310547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).