1-[2-fluoro-4-[2-methyl-8-(2-pyridin-3-ylethynyl)imidazo[4,5-c]quinolin-1-yl]phenyl]butan-2-imine

C28H22FN5 — CID 174513454

IUPAC1-[2-fluoro-4-[2-methyl-8-(2-pyridin-3-ylethynyl)imidazo[4,5-c]quinolin-1-yl]phenyl]butan-2-imine
SMILES[H]/N=C(\CC)Cc1ccc(-n2c(C)nc3cnc4ccc(C#Cc5cccnc5)cc4c32)cc1F
InChIInChI=1S/C28H22FN5/c1-3-22(30)14-21-9-10-23(15-25(21)29)34-18(2)33-27-17-32-26-11-8-19(13-24(26)28(27)34)6-7-20-5-4-12-31-16-20/h4-5,8-13,15-17,30H,3,14H2,1-2H3/b30-22+
InChIKeyDAEPGQGUJKXULD-JBASAIQMSA-N
MW447.52 g/mol
LogP5.79
Rot. Bonds4

About 1-[2-fluoro-4-[2-methyl-8-(2-pyridin-3-ylethynyl)imidazo[4,5-c]quinolin-1-yl]phenyl]butan-2-imine

1-[2-fluoro-4-[2-methyl-8-(2-pyridin-3-ylethynyl)imidazo[4,5-c]quinolin-1-yl]phenyl]butan-2-imine (PubChem CID 174513454) has the molecular formula C28H22FN5 and a molecular weight of 447.52 g/mol. Its IUPAC name is 1-[2-fluoro-4-[2-methyl-8-(2-pyridin-3-ylethynyl)imidazo[4,5-c]quinolin-1-yl]phenyl]butan-2-imine.

Molecular Properties

Compound Name1-[2-fluoro-4-[2-methyl-8-(2-pyridin-3-ylethynyl)imidazo[4,5-c]quinolin-1-yl]phenyl]butan-2-imine
PubChem CID174513454
Molecular FormulaC28H22FN5
Molecular Weight447.52 g/mol
Exact Mass447.19
IUPAC Name1-[2-fluoro-4-[2-methyl-8-(2-pyridin-3-ylethynyl)imidazo[4,5-c]quinolin-1-yl]phenyl]butan-2-imine
SMILES[H]/N=C(\CC)Cc1ccc(-n2c(C)nc3cnc4ccc(C#Cc5cccnc5)cc4c32)cc1F
InChIInChI=1S/C28H22FN5/c1-3-22(30)14-21-9-10-23(15-25(21)29)34-18(2)33-27-17-32-26-11-8-19(13-24(26)28(27)34)6-7-20-5-4-12-31-16-20/h4-5,8-13,15-17,30H,3,14H2,1-2H3/b30-22+
InChIKeyDAEPGQGUJKXULD-JBASAIQMSA-N
XLogP5.79
TPSA67.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.52
LogP ≤ 55.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2-fluoro-4-[2-methyl-8-(2-pyridin-3-ylethynyl)imidazo[4,5-c]quinolin-1-yl]phenyl]butan-2-imine?
The IUPAC name of 1-[2-fluoro-4-[2-methyl-8-(2-pyridin-3-ylethynyl)imidazo[4,5-c]quinolin-1-yl]phenyl]butan-2-imine (CID 174513454) is 1-[2-fluoro-4-[2-methyl-8-(2-pyridin-3-ylethynyl)imidazo[4,5-c]quinolin-1-yl]phenyl]butan-2-imine.
What is the SMILES notation for 1-[2-fluoro-4-[2-methyl-8-(2-pyridin-3-ylethynyl)imidazo[4,5-c]quinolin-1-yl]phenyl]butan-2-imine?
The canonical SMILES for 1-[2-fluoro-4-[2-methyl-8-(2-pyridin-3-ylethynyl)imidazo[4,5-c]quinolin-1-yl]phenyl]butan-2-imine is [H]/N=C(\CC)Cc1ccc(-n2c(C)nc3cnc4ccc(C#Cc5cccnc5)cc4c32)cc1F.
What is the InChIKey of 1-[2-fluoro-4-[2-methyl-8-(2-pyridin-3-ylethynyl)imidazo[4,5-c]quinolin-1-yl]phenyl]butan-2-imine?
The InChIKey is DAEPGQGUJKXULD-JBASAIQMSA-N. The full InChI is InChI=1S/C28H22FN5/c1-3-22(30)14-21-9-10-23(15-25(21)29)34-18(2)33-27-17-32-26-11-8-19(13-24(26)28(27)34)6-7-20-5-4-12-31-16-20/h4-5,8-13,15-17,30H,3,14H2,1-2H3/b30-22+.
What are the key properties of 1-[2-fluoro-4-[2-methyl-8-(2-pyridin-3-ylethynyl)imidazo[4,5-c]quinolin-1-yl]phenyl]butan-2-imine?
1-[2-fluoro-4-[2-methyl-8-(2-pyridin-3-ylethynyl)imidazo[4,5-c]quinolin-1-yl]phenyl]butan-2-imine has a molecular weight of 447.52 g/mol, XLogP of 5.79, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-fluoro-4-[2-methyl-8-(2-pyridin-3-ylethynyl)imidazo[4,5-c]quinolin-1-yl]phenyl]butan-2-imine is sourced from PubChem (CID 174513454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).