1-[3-(acridin-9-ylamino)-5-(hydroxymethyl)phenyl]-3-(3-fluorophenyl)urea

C27H21FN4O2 — CID 87605863

IUPAC1-[3-(acridin-9-ylamino)-5-(hydroxymethyl)phenyl]-3-(3-fluorophenyl)urea
SMILESO=C(Nc1cccc(F)c1)Nc1cc(CO)cc(Nc2c3ccccc3nc3ccccc23)c1
InChIInChI=1S/C27H21FN4O2/c28-18-6-5-7-19(14-18)30-27(34)31-21-13-17(16-33)12-20(15-21)29-26-22-8-1-3-10-24(22)32-25-11-4-2-9-23(25)26/h1-15,33H,16H2,(H,29,32)(H2,30,31,34)
InChIKeyLQFVRRFWQLDGSL-UHFFFAOYSA-N
MW452.49 g/mol
LogP6.41
Rot. Bonds5

About 1-[3-(acridin-9-ylamino)-5-(hydroxymethyl)phenyl]-3-(3-fluorophenyl)urea

1-[3-(acridin-9-ylamino)-5-(hydroxymethyl)phenyl]-3-(3-fluorophenyl)urea (PubChem CID 87605863) has the molecular formula C27H21FN4O2 and a molecular weight of 452.49 g/mol. Its IUPAC name is 1-[3-(acridin-9-ylamino)-5-(hydroxymethyl)phenyl]-3-(3-fluorophenyl)urea.

Molecular Properties

Compound Name1-[3-(acridin-9-ylamino)-5-(hydroxymethyl)phenyl]-3-(3-fluorophenyl)urea
PubChem CID87605863
Molecular FormulaC27H21FN4O2
Molecular Weight452.49 g/mol
Exact Mass452.16
IUPAC Name1-[3-(acridin-9-ylamino)-5-(hydroxymethyl)phenyl]-3-(3-fluorophenyl)urea
SMILESO=C(Nc1cccc(F)c1)Nc1cc(CO)cc(Nc2c3ccccc3nc3ccccc23)c1
InChIInChI=1S/C27H21FN4O2/c28-18-6-5-7-19(14-18)30-27(34)31-21-13-17(16-33)12-20(15-21)29-26-22-8-1-3-10-24(22)32-25-11-4-2-9-23(25)26/h1-15,33H,16H2,(H,29,32)(H2,30,31,34)
InChIKeyLQFVRRFWQLDGSL-UHFFFAOYSA-N
XLogP6.41
TPSA86.28 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.49
LogP ≤ 56.41
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'amino_acridine_A(46)', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

[3,5-bis(acridin-9-ylamino)phenyl]methanol
CID 10368395
2-[3-(acridin-9-ylamino)-5-(hydroxymethyl)anilino]acetic acid
CID 18962347
N-[3-(acridin-9-ylamino)-5-(hydroxymethyl)phenyl]-2-aminopropanamide
CID 11315175
1-(3-fluorophenyl)-3-[4-[(3-nitroacridin-9-yl)amino]phenyl]urea
CID 127037161
2-[3-(acridin-9-ylamino)-5-(hydroxymethyl)anilino]propanoic acid
CID 18962341
1-[4-(acridin-9-ylamino)phenyl]-3-phenylurea;hydron;chloride
CID 50987018
9-[3-[[4-[bis(2-chloroethyl)amino]phenyl]carbamoylamino]-5-(hydroxymethyl)anilino]-N-methylacridine-4-carboxamide
CID 87746997
[3-[(3-methoxyacridin-9-yl)amino]phenyl]methanol
CID 19749444
methyl 2-[4-(3-fluoroanilino)-2-methylquinolin-3-yl]acetate
CID 110435333
4-[3-(acridin-9-ylamino)-5-(3-carboxypropanoyloxymethyl)anilino]-4-oxobutanoic acid
CID 10414142
N-[3-(acridin-9-ylamino)-5-(2-methylsulfonylethoxymethyl)phenyl]acetamide
CID 18962410
3-(acridin-9-ylamino)-N-[2-[[3-(acridin-9-ylamino)benzoyl]amino]ethyl]benzamide
CID 5088765

Frequently Asked Questions

What is the IUPAC name of 1-[3-(acridin-9-ylamino)-5-(hydroxymethyl)phenyl]-3-(3-fluorophenyl)urea?
The IUPAC name of 1-[3-(acridin-9-ylamino)-5-(hydroxymethyl)phenyl]-3-(3-fluorophenyl)urea (CID 87605863) is 1-[3-(acridin-9-ylamino)-5-(hydroxymethyl)phenyl]-3-(3-fluorophenyl)urea.
What is the SMILES notation for 1-[3-(acridin-9-ylamino)-5-(hydroxymethyl)phenyl]-3-(3-fluorophenyl)urea?
The canonical SMILES for 1-[3-(acridin-9-ylamino)-5-(hydroxymethyl)phenyl]-3-(3-fluorophenyl)urea is O=C(Nc1cccc(F)c1)Nc1cc(CO)cc(Nc2c3ccccc3nc3ccccc23)c1.
What is the InChIKey of 1-[3-(acridin-9-ylamino)-5-(hydroxymethyl)phenyl]-3-(3-fluorophenyl)urea?
The InChIKey is LQFVRRFWQLDGSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21FN4O2/c28-18-6-5-7-19(14-18)30-27(34)31-21-13-17(16-33)12-20(15-21)29-26-22-8-1-3-10-24(22)32-25-11-4-2-9-23(25)26/h1-15,33H,16H2,(H,29,32)(H2,30,31,34).
What are the key properties of 1-[3-(acridin-9-ylamino)-5-(hydroxymethyl)phenyl]-3-(3-fluorophenyl)urea?
1-[3-(acridin-9-ylamino)-5-(hydroxymethyl)phenyl]-3-(3-fluorophenyl)urea has a molecular weight of 452.49 g/mol, XLogP of 6.41, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(acridin-9-ylamino)-5-(hydroxymethyl)phenyl]-3-(3-fluorophenyl)urea is sourced from PubChem (CID 87605863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).