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

C25H27F3N6O2 — CID 22985801

IUPAC1-[4-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]butyl]-3-[4-(trifluoromethyl)phenyl]urea
SMILESCOCCc1nc2c(N)nc3ccccc3c2n1CCCCNC(=O)Nc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C25H27F3N6O2/c1-36-15-12-20-33-21-22(18-6-2-3-7-19(18)32-23(21)29)34(20)14-5-4-13-30-24(35)31-17-10-8-16(9-11-17)25(26,27)28/h2-3,6-11H,4-5,12-15H2,1H3,(H2,29,32)(H2,30,31,35)
InChIKeyWHUUSHAKWXOOHI-UHFFFAOYSA-N
MW500.53 g/mol
LogP4.98
Rot. Bonds9

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

1-[4-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]butyl]-3-[4-(trifluoromethyl)phenyl]urea (PubChem CID 22985801) has the molecular formula C25H27F3N6O2 and a molecular weight of 500.53 g/mol. Its IUPAC name is 1-[4-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]butyl]-3-[4-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[4-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]butyl]-3-[4-(trifluoromethyl)phenyl]urea
PubChem CID22985801
Molecular FormulaC25H27F3N6O2
Molecular Weight500.53 g/mol
Exact Mass500.21
IUPAC Name1-[4-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]butyl]-3-[4-(trifluoromethyl)phenyl]urea
SMILESCOCCc1nc2c(N)nc3ccccc3c2n1CCCCNC(=O)Nc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C25H27F3N6O2/c1-36-15-12-20-33-21-22(18-6-2-3-7-19(18)32-23(21)29)34(20)14-5-4-13-30-24(35)31-17-10-8-16(9-11-17)25(26,27)28/h2-3,6-11H,4-5,12-15H2,1H3,(H2,29,32)(H2,30,31,35)
InChIKeyWHUUSHAKWXOOHI-UHFFFAOYSA-N
XLogP4.98
TPSA107.09 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.53
LogP ≤ 54.98
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-[4-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[4-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]butyl]-3-[4-(trifluoromethyl)phenyl]urea (CID 22985801) is 1-[4-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]butyl]-3-[4-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[4-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]butyl]-3-[4-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[4-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]butyl]-3-[4-(trifluoromethyl)phenyl]urea is COCCc1nc2c(N)nc3ccccc3c2n1CCCCNC(=O)Nc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 1-[4-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]butyl]-3-[4-(trifluoromethyl)phenyl]urea?
The InChIKey is WHUUSHAKWXOOHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27F3N6O2/c1-36-15-12-20-33-21-22(18-6-2-3-7-19(18)32-23(21)29)34(20)14-5-4-13-30-24(35)31-17-10-8-16(9-11-17)25(26,27)28/h2-3,6-11H,4-5,12-15H2,1H3,(H2,29,32)(H2,30,31,35).
What are the key properties of 1-[4-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]butyl]-3-[4-(trifluoromethyl)phenyl]urea?
1-[4-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]butyl]-3-[4-(trifluoromethyl)phenyl]urea has a molecular weight of 500.53 g/mol, XLogP of 4.98, 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-[4-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 22985801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).