1-[4-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]butyl]-3-(3-fluorophenyl)urea

C24H27FN6O2 — CID 18616839

IUPAC1-[4-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]butyl]-3-(3-fluorophenyl)urea
SMILESCOCCc1nc2c(N)nc3ccccc3c2n1CCCCNC(=O)Nc1cccc(F)c1
InChIInChI=1S/C24H27FN6O2/c1-33-14-11-20-30-21-22(18-9-2-3-10-19(18)29-23(21)26)31(20)13-5-4-12-27-24(32)28-17-8-6-7-16(25)15-17/h2-3,6-10,15H,4-5,11-14H2,1H3,(H2,26,29)(H2,27,28,32)
InChIKeySCWHOPDQWUYJNI-UHFFFAOYSA-N
MW450.52 g/mol
LogP4.10
Rot. Bonds9

About 1-[4-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]butyl]-3-(3-fluorophenyl)urea

1-[4-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]butyl]-3-(3-fluorophenyl)urea (PubChem CID 18616839) has the molecular formula C24H27FN6O2 and a molecular weight of 450.52 g/mol. Its IUPAC name is 1-[4-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]butyl]-3-(3-fluorophenyl)urea.

Molecular Properties

Compound Name1-[4-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]butyl]-3-(3-fluorophenyl)urea
PubChem CID18616839
Molecular FormulaC24H27FN6O2
Molecular Weight450.52 g/mol
Exact Mass450.22
IUPAC Name1-[4-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]butyl]-3-(3-fluorophenyl)urea
SMILESCOCCc1nc2c(N)nc3ccccc3c2n1CCCCNC(=O)Nc1cccc(F)c1
InChIInChI=1S/C24H27FN6O2/c1-33-14-11-20-30-21-22(18-9-2-3-10-19(18)29-23(21)26)31(20)13-5-4-12-27-24(32)28-17-8-6-7-16(25)15-17/h2-3,6-10,15H,4-5,11-14H2,1H3,(H2,26,29)(H2,27,28,32)
InChIKeySCWHOPDQWUYJNI-UHFFFAOYSA-N
XLogP4.10
TPSA107.09 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.52
LogP ≤ 54.10
H-Bond Donors ≤ 53
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 1-[4-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]butyl]-3-(3-fluorophenyl)urea?
The IUPAC name of 1-[4-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]butyl]-3-(3-fluorophenyl)urea (CID 18616839) is 1-[4-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]butyl]-3-(3-fluorophenyl)urea.
What is the SMILES notation for 1-[4-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]butyl]-3-(3-fluorophenyl)urea?
The canonical SMILES for 1-[4-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]butyl]-3-(3-fluorophenyl)urea is COCCc1nc2c(N)nc3ccccc3c2n1CCCCNC(=O)Nc1cccc(F)c1.
What is the InChIKey of 1-[4-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]butyl]-3-(3-fluorophenyl)urea?
The InChIKey is SCWHOPDQWUYJNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27FN6O2/c1-33-14-11-20-30-21-22(18-9-2-3-10-19(18)29-23(21)26)31(20)13-5-4-12-27-24(32)28-17-8-6-7-16(25)15-17/h2-3,6-10,15H,4-5,11-14H2,1H3,(H2,26,29)(H2,27,28,32).
What are the key properties of 1-[4-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]butyl]-3-(3-fluorophenyl)urea?
1-[4-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]butyl]-3-(3-fluorophenyl)urea has a molecular weight of 450.52 g/mol, XLogP of 4.10, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]butyl]-3-(3-fluorophenyl)urea is sourced from PubChem (CID 18616839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).