2-[(2S)-4-(7-chloro-8-fluoro-2-methylsulfanylpyrido[4,3-d]pyrimidin-4-yl)-1-methylpiperazin-2-yl]acetonitrile

C15H16ClFN6S — CID 154990618

IUPAC2-[(2S)-4-(7-chloro-8-fluoro-2-methylsulfanylpyrido[4,3-d]pyrimidin-4-yl)-1-methylpiperazin-2-yl]acetonitrile
SMILESCSc1nc(N2CCN(C)[C@@H](CC#N)C2)c2cnc(Cl)c(F)c2n1
InChIInChI=1S/C15H16ClFN6S/c1-22-5-6-23(8-9(22)3-4-18)14-10-7-19-13(16)11(17)12(10)20-15(21-14)24-2/h7,9H,3,5-6,8H2,1-2H3/t9-/m0/s1
InChIKeyXROLYBBCLWECLW-VIFPVBQESA-N
MW366.85 g/mol
LogP2.57
Rot. Bonds3

About 2-[(2S)-4-(7-chloro-8-fluoro-2-methylsulfanylpyrido[4,3-d]pyrimidin-4-yl)-1-methylpiperazin-2-yl]acetonitrile

2-[(2S)-4-(7-chloro-8-fluoro-2-methylsulfanylpyrido[4,3-d]pyrimidin-4-yl)-1-methylpiperazin-2-yl]acetonitrile (PubChem CID 154990618) has the molecular formula C15H16ClFN6S and a molecular weight of 366.85 g/mol. Its IUPAC name is 2-[(2S)-4-(7-chloro-8-fluoro-2-methylsulfanylpyrido[4,3-d]pyrimidin-4-yl)-1-methylpiperazin-2-yl]acetonitrile.

Molecular Properties

Compound Name2-[(2S)-4-(7-chloro-8-fluoro-2-methylsulfanylpyrido[4,3-d]pyrimidin-4-yl)-1-methylpiperazin-2-yl]acetonitrile
PubChem CID154990618
Molecular FormulaC15H16ClFN6S
Molecular Weight366.85 g/mol
Exact Mass366.08
IUPAC Name2-[(2S)-4-(7-chloro-8-fluoro-2-methylsulfanylpyrido[4,3-d]pyrimidin-4-yl)-1-methylpiperazin-2-yl]acetonitrile
SMILESCSc1nc(N2CCN(C)[C@@H](CC#N)C2)c2cnc(Cl)c(F)c2n1
InChIInChI=1S/C15H16ClFN6S/c1-22-5-6-23(8-9(22)3-4-18)14-10-7-19-13(16)11(17)12(10)20-15(21-14)24-2/h7,9H,3,5-6,8H2,1-2H3/t9-/m0/s1
InChIKeyXROLYBBCLWECLW-VIFPVBQESA-N
XLogP2.57
TPSA68.94 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.85
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

5-Chloro-2-(methylsulfanyl)pyrido(4,3-d)pyrimidine
CID 71741586
7-Chloro-6-fluoro-2-methylsulfanylpyrido[2,3-d]pyrimidine
CID 22134691
4-Chloro-8-fluoro-2-methylpyrido[4,3-d]pyrimidine
CID 135394745
tert-butyl (2S)-4-(7-chloro-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl)-2-(cyanomethyl)piperazine-1-carboxylate
CID 154643833
tert-butyl (3R)-4-(7-chloro-8-fluoro-2-methylsulfanylpyrido[4,3-d]pyrimidin-4-yl)-3-methylpiperazine-1-carboxylate
CID 154643969
2,7-Dichloro-8-fluoro-4-(4-methylpiperazin-1-yl)pyrido[4,3-d]pyrimidine
CID 154643976
4,7-Dichloro-8-fluoro-2-(methylthio)pyrido[4,3-d]pyrimidine
CID 154644012
Tert-butyl 4-(7-chloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-2-cyanopiperazine-1-carboxylate
CID 154644043
Tert-butyl 4-(7-chloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-2-(cyanomethyl)piperazine-1-carboxylate
CID 154644066
Tert-butyl (2S)-2-(cyanomethyl)-4-(2,7-dichloro-8-fluoro-pyrido[4,3-D]pyrimidin-4-YL)piperazine-1-carboxylate
CID 154644142
tert-butyl (2S,6S)-4-(7-chloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-2,6-dimethylpiperazine-1-carboxylate
CID 154644154
tert-butyl (3S)-4-(7-chloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-3-methylpiperazine-1-carboxylate
CID 154644266

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-4-(7-chloro-8-fluoro-2-methylsulfanylpyrido[4,3-d]pyrimidin-4-yl)-1-methylpiperazin-2-yl]acetonitrile?
The IUPAC name of 2-[(2S)-4-(7-chloro-8-fluoro-2-methylsulfanylpyrido[4,3-d]pyrimidin-4-yl)-1-methylpiperazin-2-yl]acetonitrile (CID 154990618) is 2-[(2S)-4-(7-chloro-8-fluoro-2-methylsulfanylpyrido[4,3-d]pyrimidin-4-yl)-1-methylpiperazin-2-yl]acetonitrile.
What is the SMILES notation for 2-[(2S)-4-(7-chloro-8-fluoro-2-methylsulfanylpyrido[4,3-d]pyrimidin-4-yl)-1-methylpiperazin-2-yl]acetonitrile?
The canonical SMILES for 2-[(2S)-4-(7-chloro-8-fluoro-2-methylsulfanylpyrido[4,3-d]pyrimidin-4-yl)-1-methylpiperazin-2-yl]acetonitrile is CSc1nc(N2CCN(C)[C@@H](CC#N)C2)c2cnc(Cl)c(F)c2n1.
What is the InChIKey of 2-[(2S)-4-(7-chloro-8-fluoro-2-methylsulfanylpyrido[4,3-d]pyrimidin-4-yl)-1-methylpiperazin-2-yl]acetonitrile?
The InChIKey is XROLYBBCLWECLW-VIFPVBQESA-N. The full InChI is InChI=1S/C15H16ClFN6S/c1-22-5-6-23(8-9(22)3-4-18)14-10-7-19-13(16)11(17)12(10)20-15(21-14)24-2/h7,9H,3,5-6,8H2,1-2H3/t9-/m0/s1.
What are the key properties of 2-[(2S)-4-(7-chloro-8-fluoro-2-methylsulfanylpyrido[4,3-d]pyrimidin-4-yl)-1-methylpiperazin-2-yl]acetonitrile?
2-[(2S)-4-(7-chloro-8-fluoro-2-methylsulfanylpyrido[4,3-d]pyrimidin-4-yl)-1-methylpiperazin-2-yl]acetonitrile has a molecular weight of 366.85 g/mol, XLogP of 2.57, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-4-(7-chloro-8-fluoro-2-methylsulfanylpyrido[4,3-d]pyrimidin-4-yl)-1-methylpiperazin-2-yl]acetonitrile is sourced from PubChem (CID 154990618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).