6-[2-[[2-(3-chloro-4-fluorophenyl)quinazolin-4-yl]amino]ethylamino]pyridine-3-carbonitrile

C22H16ClFN6 — CID 59106856

IUPAC6-[2-[[2-(3-chloro-4-fluorophenyl)quinazolin-4-yl]amino]ethylamino]pyridine-3-carbonitrile
SMILESN#Cc1ccc(NCCNc2nc(-c3ccc(F)c(Cl)c3)nc3ccccc23)nc1
InChIInChI=1S/C22H16ClFN6/c23-17-11-15(6-7-18(17)24)21-29-19-4-2-1-3-16(19)22(30-21)27-10-9-26-20-8-5-14(12-25)13-28-20/h1-8,11,13H,9-10H2,(H,26,28)(H,27,29,30)
InChIKeyMWQRVPXJHKHEKW-UHFFFAOYSA-N
MW418.86 g/mol
LogP4.88
Rot. Bonds6

About 6-[2-[[2-(3-chloro-4-fluorophenyl)quinazolin-4-yl]amino]ethylamino]pyridine-3-carbonitrile

6-[2-[[2-(3-chloro-4-fluorophenyl)quinazolin-4-yl]amino]ethylamino]pyridine-3-carbonitrile (PubChem CID 59106856) has the molecular formula C22H16ClFN6 and a molecular weight of 418.86 g/mol. Its IUPAC name is 6-[2-[[2-(3-chloro-4-fluorophenyl)quinazolin-4-yl]amino]ethylamino]pyridine-3-carbonitrile.

Molecular Properties

Compound Name6-[2-[[2-(3-chloro-4-fluorophenyl)quinazolin-4-yl]amino]ethylamino]pyridine-3-carbonitrile
PubChem CID59106856
Molecular FormulaC22H16ClFN6
Molecular Weight418.86 g/mol
Exact Mass418.11
IUPAC Name6-[2-[[2-(3-chloro-4-fluorophenyl)quinazolin-4-yl]amino]ethylamino]pyridine-3-carbonitrile
SMILESN#Cc1ccc(NCCNc2nc(-c3ccc(F)c(Cl)c3)nc3ccccc23)nc1
InChIInChI=1S/C22H16ClFN6/c23-17-11-15(6-7-18(17)24)21-29-19-4-2-1-3-16(19)22(30-21)27-10-9-26-20-8-5-14(12-25)13-28-20/h1-8,11,13H,9-10H2,(H,26,28)(H,27,29,30)
InChIKeyMWQRVPXJHKHEKW-UHFFFAOYSA-N
XLogP4.88
TPSA86.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.86
LogP ≤ 54.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[2-[[2-(3-chloro-4-fluorophenyl)quinazolin-4-yl]amino]ethylamino]pyridine-3-carbonitrile?
The IUPAC name of 6-[2-[[2-(3-chloro-4-fluorophenyl)quinazolin-4-yl]amino]ethylamino]pyridine-3-carbonitrile (CID 59106856) is 6-[2-[[2-(3-chloro-4-fluorophenyl)quinazolin-4-yl]amino]ethylamino]pyridine-3-carbonitrile.
What is the SMILES notation for 6-[2-[[2-(3-chloro-4-fluorophenyl)quinazolin-4-yl]amino]ethylamino]pyridine-3-carbonitrile?
The canonical SMILES for 6-[2-[[2-(3-chloro-4-fluorophenyl)quinazolin-4-yl]amino]ethylamino]pyridine-3-carbonitrile is N#Cc1ccc(NCCNc2nc(-c3ccc(F)c(Cl)c3)nc3ccccc23)nc1.
What is the InChIKey of 6-[2-[[2-(3-chloro-4-fluorophenyl)quinazolin-4-yl]amino]ethylamino]pyridine-3-carbonitrile?
The InChIKey is MWQRVPXJHKHEKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16ClFN6/c23-17-11-15(6-7-18(17)24)21-29-19-4-2-1-3-16(19)22(30-21)27-10-9-26-20-8-5-14(12-25)13-28-20/h1-8,11,13H,9-10H2,(H,26,28)(H,27,29,30).
What are the key properties of 6-[2-[[2-(3-chloro-4-fluorophenyl)quinazolin-4-yl]amino]ethylamino]pyridine-3-carbonitrile?
6-[2-[[2-(3-chloro-4-fluorophenyl)quinazolin-4-yl]amino]ethylamino]pyridine-3-carbonitrile has a molecular weight of 418.86 g/mol, XLogP of 4.88, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[[2-(3-chloro-4-fluorophenyl)quinazolin-4-yl]amino]ethylamino]pyridine-3-carbonitrile is sourced from PubChem (CID 59106856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).