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

C14H14ClFN6S — CID 154644314

IUPAC2-[(2S)-4-(7-chloro-8-fluoro-2-methylsulfanylpyrido[4,3-d]pyrimidin-4-yl)piperazin-2-yl]acetonitrile
SMILESCSc1nc(N2CCN[C@@H](CC#N)C2)c2cnc(Cl)c(F)c2n1
InChIInChI=1S/C14H14ClFN6S/c1-23-14-20-11-9(6-19-12(15)10(11)16)13(21-14)22-5-4-18-8(7-22)2-3-17/h6,8,18H,2,4-5,7H2,1H3/t8-/m0/s1
InChIKeyHJPMADRASXQVED-QMMMGPOBSA-N
MW352.83 g/mol
LogP2.23
Rot. Bonds3

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

2-[(2S)-4-(7-chloro-8-fluoro-2-methylsulfanylpyrido[4,3-d]pyrimidin-4-yl)piperazin-2-yl]acetonitrile (PubChem CID 154644314) has the molecular formula C14H14ClFN6S and a molecular weight of 352.83 g/mol. Its IUPAC name is 2-[(2S)-4-(7-chloro-8-fluoro-2-methylsulfanylpyrido[4,3-d]pyrimidin-4-yl)piperazin-2-yl]acetonitrile.

Molecular Properties

Compound Name2-[(2S)-4-(7-chloro-8-fluoro-2-methylsulfanylpyrido[4,3-d]pyrimidin-4-yl)piperazin-2-yl]acetonitrile
PubChem CID154644314
Molecular FormulaC14H14ClFN6S
Molecular Weight352.83 g/mol
Exact Mass352.07
IUPAC Name2-[(2S)-4-(7-chloro-8-fluoro-2-methylsulfanylpyrido[4,3-d]pyrimidin-4-yl)piperazin-2-yl]acetonitrile
SMILESCSc1nc(N2CCN[C@@H](CC#N)C2)c2cnc(Cl)c(F)c2n1
InChIInChI=1S/C14H14ClFN6S/c1-23-14-20-11-9(6-19-12(15)10(11)16)13(21-14)22-5-4-18-8(7-22)2-3-17/h6,8,18H,2,4-5,7H2,1H3/t8-/m0/s1
InChIKeyHJPMADRASXQVED-QMMMGPOBSA-N
XLogP2.23
TPSA77.73 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.83
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-[(2S)-4-(7-chloro-8-fluoro-2-methylsulfanylpyrido[4,3-d]pyrimidin-4-yl)piperazin-2-yl]acetonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-4-(7-chloro-8-fluoro-2-methylsulfanylpyrido[4,3-d]pyrimidin-4-yl)piperazin-2-yl]acetonitrile?
The IUPAC name of 2-[(2S)-4-(7-chloro-8-fluoro-2-methylsulfanylpyrido[4,3-d]pyrimidin-4-yl)piperazin-2-yl]acetonitrile (CID 154644314) is 2-[(2S)-4-(7-chloro-8-fluoro-2-methylsulfanylpyrido[4,3-d]pyrimidin-4-yl)piperazin-2-yl]acetonitrile.
What is the SMILES notation for 2-[(2S)-4-(7-chloro-8-fluoro-2-methylsulfanylpyrido[4,3-d]pyrimidin-4-yl)piperazin-2-yl]acetonitrile?
The canonical SMILES for 2-[(2S)-4-(7-chloro-8-fluoro-2-methylsulfanylpyrido[4,3-d]pyrimidin-4-yl)piperazin-2-yl]acetonitrile is CSc1nc(N2CCN[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)piperazin-2-yl]acetonitrile?
The InChIKey is HJPMADRASXQVED-QMMMGPOBSA-N. The full InChI is InChI=1S/C14H14ClFN6S/c1-23-14-20-11-9(6-19-12(15)10(11)16)13(21-14)22-5-4-18-8(7-22)2-3-17/h6,8,18H,2,4-5,7H2,1H3/t8-/m0/s1.
What are the key properties of 2-[(2S)-4-(7-chloro-8-fluoro-2-methylsulfanylpyrido[4,3-d]pyrimidin-4-yl)piperazin-2-yl]acetonitrile?
2-[(2S)-4-(7-chloro-8-fluoro-2-methylsulfanylpyrido[4,3-d]pyrimidin-4-yl)piperazin-2-yl]acetonitrile has a molecular weight of 352.83 g/mol, XLogP of 2.23, 3 rotatable bonds, 1 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)piperazin-2-yl]acetonitrile is sourced from PubChem (CID 154644314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).