2-[(2S)-4-(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)piperazin-2-yl]acetonitrile

C13H11Cl2FN6 — CID 164922384

IUPAC2-[(2S)-4-(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)piperazin-2-yl]acetonitrile
SMILESN#CC[C@H]1CN(c2nc(Cl)nc3c(F)c(Cl)ncc23)CCN1
InChIInChI=1S/C13H11Cl2FN6/c14-11-9(16)10-8(5-19-11)12(21-13(15)20-10)22-4-3-18-7(6-22)1-2-17/h5,7,18H,1,3-4,6H2/t7-/m0/s1
InChIKeyMFDKSTPYVXNYCS-ZETCQYMHSA-N
MW341.18 g/mol
LogP2.16
Rot. Bonds2

About 2-[(2S)-4-(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)piperazin-2-yl]acetonitrile

2-[(2S)-4-(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)piperazin-2-yl]acetonitrile (PubChem CID 164922384) has the molecular formula C13H11Cl2FN6 and a molecular weight of 341.18 g/mol. Its IUPAC name is 2-[(2S)-4-(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)piperazin-2-yl]acetonitrile.

Molecular Properties

Compound Name2-[(2S)-4-(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)piperazin-2-yl]acetonitrile
PubChem CID164922384
Molecular FormulaC13H11Cl2FN6
Molecular Weight341.18 g/mol
Exact Mass340.04
IUPAC Name2-[(2S)-4-(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)piperazin-2-yl]acetonitrile
SMILESN#CC[C@H]1CN(c2nc(Cl)nc3c(F)c(Cl)ncc23)CCN1
InChIInChI=1S/C13H11Cl2FN6/c14-11-9(16)10-8(5-19-11)12(21-13(15)20-10)22-4-3-18-7(6-22)1-2-17/h5,7,18H,1,3-4,6H2/t7-/m0/s1
InChIKeyMFDKSTPYVXNYCS-ZETCQYMHSA-N
XLogP2.16
TPSA77.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.18
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-8-fluoro-2-methylpyrido[4,3-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile
CID 155211068
[(3S)-1-(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)piperidin-3-yl]methanol
CID 171783328
2-[(2S)-4-(2-ethoxy-8-fluoro-7-naphthalen-1-ylpyrido[4,3-d]pyrimidin-4-yl)piperazin-2-yl]acetonitrile
CID 154643843
2-[(2S)-4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile
CID 172577137
4-(7-chloro-8-fluoro-2-methylsulfanylpyrido[4,3-d]pyrimidin-4-yl)-2-(cyanomethyl)piperazine-1-carboxylic acid
CID 170310547
2,7-dichloro-8-fluoro-4-(3-prop-2-enylpiperidin-1-yl)pyrido[4,3-d]pyrimidine
CID 170957455
2,7-dichloro-4-[(1R,5S)-8,8-difluoro-3-azabicyclo[3.2.1]octan-3-yl]-8-fluoropyrido[4,3-d]pyrimidine
CID 169228117
2-[4-[7-(8-chloronaphthalen-1-yl)-8-fluoro-2-[(1-methylpyrrolidin-2-yl)methoxy]pyrido[4,3-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile
CID 170447033
2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-8-fluoro-2-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile
CID 154644528
2-[4-[7-(8-chloronaphthalen-1-yl)-8-fluoro-2-methoxyquinazolin-4-yl]piperazin-2-yl]acetonitrile;1-methylpyrrolidine
CID 170793322
2-[(2S)-4-[7-(5-chloroisoquinolin-4-yl)-2-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methoxy]-8-fluoropyrido[4,3-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile
CID 155211319
2-[4-(7-bromo-2,6-dichloro-8-fluoroquinazolin-4-yl)piperazin-1-ium-2-yl]acetonitrile
CID 163458270

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-4-(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)piperazin-2-yl]acetonitrile?
The IUPAC name of 2-[(2S)-4-(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)piperazin-2-yl]acetonitrile (CID 164922384) is 2-[(2S)-4-(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)piperazin-2-yl]acetonitrile.
What is the SMILES notation for 2-[(2S)-4-(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)piperazin-2-yl]acetonitrile?
The canonical SMILES for 2-[(2S)-4-(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)piperazin-2-yl]acetonitrile is N#CC[C@H]1CN(c2nc(Cl)nc3c(F)c(Cl)ncc23)CCN1.
What is the InChIKey of 2-[(2S)-4-(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)piperazin-2-yl]acetonitrile?
The InChIKey is MFDKSTPYVXNYCS-ZETCQYMHSA-N. The full InChI is InChI=1S/C13H11Cl2FN6/c14-11-9(16)10-8(5-19-11)12(21-13(15)20-10)22-4-3-18-7(6-22)1-2-17/h5,7,18H,1,3-4,6H2/t7-/m0/s1.
What are the key properties of 2-[(2S)-4-(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)piperazin-2-yl]acetonitrile?
2-[(2S)-4-(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)piperazin-2-yl]acetonitrile has a molecular weight of 341.18 g/mol, XLogP of 2.16, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-4-(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)piperazin-2-yl]acetonitrile is sourced from PubChem (CID 164922384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).