3-fluoro-4-[[6-[2-(2-oxo-1,3-thiazolidin-3-yl)ethyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]amino]benzonitrile

C19H19FN6OS — CID 175014966

IUPAC3-fluoro-4-[[6-[2-(2-oxo-1,3-thiazolidin-3-yl)ethyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]amino]benzonitrile
SMILESN#Cc1ccc(Nc2ncnc3c2CN(CCN2CCSC2=O)CC3)c(F)c1
InChIInChI=1S/C19H19FN6OS/c20-15-9-13(10-21)1-2-17(15)24-18-14-11-25(4-3-16(14)22-12-23-18)5-6-26-7-8-28-19(26)27/h1-2,9,12H,3-8,11H2,(H,22,23,24)
InChIKeyJYENMLPRNDTFHY-UHFFFAOYSA-N
MW398.47 g/mol
LogP2.76
Rot. Bonds5

About 3-fluoro-4-[[6-[2-(2-oxo-1,3-thiazolidin-3-yl)ethyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]amino]benzonitrile

3-fluoro-4-[[6-[2-(2-oxo-1,3-thiazolidin-3-yl)ethyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]amino]benzonitrile (PubChem CID 175014966) has the molecular formula C19H19FN6OS and a molecular weight of 398.47 g/mol. Its IUPAC name is 3-fluoro-4-[[6-[2-(2-oxo-1,3-thiazolidin-3-yl)ethyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]amino]benzonitrile.

Molecular Properties

Compound Name3-fluoro-4-[[6-[2-(2-oxo-1,3-thiazolidin-3-yl)ethyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]amino]benzonitrile
PubChem CID175014966
Molecular FormulaC19H19FN6OS
Molecular Weight398.47 g/mol
Exact Mass398.13
IUPAC Name3-fluoro-4-[[6-[2-(2-oxo-1,3-thiazolidin-3-yl)ethyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]amino]benzonitrile
SMILESN#Cc1ccc(Nc2ncnc3c2CN(CCN2CCSC2=O)CC3)c(F)c1
InChIInChI=1S/C19H19FN6OS/c20-15-9-13(10-21)1-2-17(15)24-18-14-11-25(4-3-16(14)22-12-23-18)5-6-26-7-8-28-19(26)27/h1-2,9,12H,3-8,11H2,(H,22,23,24)
InChIKeyJYENMLPRNDTFHY-UHFFFAOYSA-N
XLogP2.76
TPSA85.15 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.47
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

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4-[(3-bromo-5-methyl-2-pyridinyl)amino]-3-fluorobenzonitrile
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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[[6-[2-(2-oxo-1,3-thiazolidin-3-yl)ethyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]amino]benzonitrile?
The IUPAC name of 3-fluoro-4-[[6-[2-(2-oxo-1,3-thiazolidin-3-yl)ethyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]amino]benzonitrile (CID 175014966) is 3-fluoro-4-[[6-[2-(2-oxo-1,3-thiazolidin-3-yl)ethyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]amino]benzonitrile.
What is the SMILES notation for 3-fluoro-4-[[6-[2-(2-oxo-1,3-thiazolidin-3-yl)ethyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]amino]benzonitrile?
The canonical SMILES for 3-fluoro-4-[[6-[2-(2-oxo-1,3-thiazolidin-3-yl)ethyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]amino]benzonitrile is N#Cc1ccc(Nc2ncnc3c2CN(CCN2CCSC2=O)CC3)c(F)c1.
What is the InChIKey of 3-fluoro-4-[[6-[2-(2-oxo-1,3-thiazolidin-3-yl)ethyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]amino]benzonitrile?
The InChIKey is JYENMLPRNDTFHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19FN6OS/c20-15-9-13(10-21)1-2-17(15)24-18-14-11-25(4-3-16(14)22-12-23-18)5-6-26-7-8-28-19(26)27/h1-2,9,12H,3-8,11H2,(H,22,23,24).
What are the key properties of 3-fluoro-4-[[6-[2-(2-oxo-1,3-thiazolidin-3-yl)ethyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]amino]benzonitrile?
3-fluoro-4-[[6-[2-(2-oxo-1,3-thiazolidin-3-yl)ethyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]amino]benzonitrile has a molecular weight of 398.47 g/mol, XLogP of 2.76, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-[[6-[2-(2-oxo-1,3-thiazolidin-3-yl)ethyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]amino]benzonitrile is sourced from PubChem (CID 175014966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).