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

C15H14ClFN6O2S — CID 155211242

IUPAC(2S)-4-(7-chloro-8-fluoro-2-methylsulfanylpyrido[4,3-d]pyrimidin-4-yl)-2-(cyanomethyl)piperazine-1-carboxylic acid
SMILESCSc1nc(N2CCN(C(=O)O)[C@@H](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)/t8-/m0/s1
InChIKeyMYCUGAPQIJUGLZ-QMMMGPOBSA-N
MW396.84 g/mol
LogP2.62
Rot. Bonds3

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

(2S)-4-(7-chloro-8-fluoro-2-methylsulfanylpyrido[4,3-d]pyrimidin-4-yl)-2-(cyanomethyl)piperazine-1-carboxylic acid (PubChem CID 155211242) has the molecular formula C15H14ClFN6O2S and a molecular weight of 396.84 g/mol. Its IUPAC name is (2S)-4-(7-chloro-8-fluoro-2-methylsulfanylpyrido[4,3-d]pyrimidin-4-yl)-2-(cyanomethyl)piperazine-1-carboxylic acid.

Molecular Properties

Compound Name(2S)-4-(7-chloro-8-fluoro-2-methylsulfanylpyrido[4,3-d]pyrimidin-4-yl)-2-(cyanomethyl)piperazine-1-carboxylic acid
PubChem CID155211242
Molecular FormulaC15H14ClFN6O2S
Molecular Weight396.84 g/mol
Exact Mass396.06
IUPAC Name(2S)-4-(7-chloro-8-fluoro-2-methylsulfanylpyrido[4,3-d]pyrimidin-4-yl)-2-(cyanomethyl)piperazine-1-carboxylic acid
SMILESCSc1nc(N2CCN(C(=O)O)[C@@H](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)/t8-/m0/s1
InChIKeyMYCUGAPQIJUGLZ-QMMMGPOBSA-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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Frequently Asked Questions

What is the IUPAC name of (2S)-4-(7-chloro-8-fluoro-2-methylsulfanylpyrido[4,3-d]pyrimidin-4-yl)-2-(cyanomethyl)piperazine-1-carboxylic acid?
The IUPAC name of (2S)-4-(7-chloro-8-fluoro-2-methylsulfanylpyrido[4,3-d]pyrimidin-4-yl)-2-(cyanomethyl)piperazine-1-carboxylic acid (CID 155211242) is (2S)-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 (2S)-4-(7-chloro-8-fluoro-2-methylsulfanylpyrido[4,3-d]pyrimidin-4-yl)-2-(cyanomethyl)piperazine-1-carboxylic acid?
The canonical SMILES for (2S)-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@@H](CC#N)C2)c2cnc(Cl)c(F)c2n1.
What is the InChIKey of (2S)-4-(7-chloro-8-fluoro-2-methylsulfanylpyrido[4,3-d]pyrimidin-4-yl)-2-(cyanomethyl)piperazine-1-carboxylic acid?
The InChIKey is MYCUGAPQIJUGLZ-QMMMGPOBSA-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)/t8-/m0/s1.
What are the key properties of (2S)-4-(7-chloro-8-fluoro-2-methylsulfanylpyrido[4,3-d]pyrimidin-4-yl)-2-(cyanomethyl)piperazine-1-carboxylic acid?
(2S)-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 (2S)-4-(7-chloro-8-fluoro-2-methylsulfanylpyrido[4,3-d]pyrimidin-4-yl)-2-(cyanomethyl)piperazine-1-carboxylic acid is sourced from PubChem (CID 155211242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).