1-[5-bromo-4-[2-[(4-fluorophenyl)methylamino]ethyl]-2-methoxyphenyl]-3-(5-cyanopyrazin-2-yl)urea

C22H20BrFN6O2 — CID 54596349

IUPAC1-[5-bromo-4-[2-[(4-fluorophenyl)methylamino]ethyl]-2-methoxyphenyl]-3-(5-cyanopyrazin-2-yl)urea
SMILESCOc1cc(CCNCc2ccc(F)cc2)c(Br)cc1NC(=O)Nc1cnc(C#N)cn1
InChIInChI=1S/C22H20BrFN6O2/c1-32-20-8-15(6-7-26-11-14-2-4-16(24)5-3-14)18(23)9-19(20)29-22(31)30-21-13-27-17(10-25)12-28-21/h2-5,8-9,12-13,26H,6-7,11H2,1H3,(H2,28,29,30,31)
InChIKeyUQPLTBVHQONTRR-UHFFFAOYSA-N
MW499.34 g/mol
LogP4.23
Rot. Bonds8

About 1-[5-bromo-4-[2-[(4-fluorophenyl)methylamino]ethyl]-2-methoxyphenyl]-3-(5-cyanopyrazin-2-yl)urea

1-[5-bromo-4-[2-[(4-fluorophenyl)methylamino]ethyl]-2-methoxyphenyl]-3-(5-cyanopyrazin-2-yl)urea (PubChem CID 54596349) has the molecular formula C22H20BrFN6O2 and a molecular weight of 499.34 g/mol. Its IUPAC name is 1-[5-bromo-4-[2-[(4-fluorophenyl)methylamino]ethyl]-2-methoxyphenyl]-3-(5-cyanopyrazin-2-yl)urea.

Molecular Properties

Compound Name1-[5-bromo-4-[2-[(4-fluorophenyl)methylamino]ethyl]-2-methoxyphenyl]-3-(5-cyanopyrazin-2-yl)urea
PubChem CID54596349
Molecular FormulaC22H20BrFN6O2
Molecular Weight499.34 g/mol
Exact Mass498.08
IUPAC Name1-[5-bromo-4-[2-[(4-fluorophenyl)methylamino]ethyl]-2-methoxyphenyl]-3-(5-cyanopyrazin-2-yl)urea
SMILESCOc1cc(CCNCc2ccc(F)cc2)c(Br)cc1NC(=O)Nc1cnc(C#N)cn1
InChIInChI=1S/C22H20BrFN6O2/c1-32-20-8-15(6-7-26-11-14-2-4-16(24)5-3-14)18(23)9-19(20)29-22(31)30-21-13-27-17(10-25)12-28-21/h2-5,8-9,12-13,26H,6-7,11H2,1H3,(H2,28,29,30,31)
InChIKeyUQPLTBVHQONTRR-UHFFFAOYSA-N
XLogP4.23
TPSA111.96 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.34
LogP ≤ 54.23
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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Related Compounds

1-[5-chloro-2-methoxy-4-[2-[(4-methoxyphenyl)methylamino]ethyl]phenyl]-3-(5-cyanopyrazin-2-yl)urea
CID 54596278
1-[5-chloro-2-methoxy-4-[2-(2-oxoethylamino)ethyl]phenyl]-3-(5-cyanopyrazin-2-yl)urea
CID 129065806
tert-butyl N-[2-[2-chloro-4-[(5-cyanopyrazin-2-yl)carbamoylamino]-5-methoxyphenyl]ethyl]-N-[(4-fluorophenyl)methyl]carbamate
CID 67468999
1-[4-[2-[benzyl(methyl)amino]ethyl]-5-chloro-2-methoxyphenyl]-3-(5-cyanopyrazin-2-yl)urea
CID 89431978
1-[3-chloro-4-[2-[(2,4-difluorophenyl)methylamino]ethyl]phenyl]-3-(5-cyanopyrazin-2-yl)urea
CID 54596896
3-fluoro-5-[[2-(2-methoxyphenyl)ethylamino]methyl]benzonitrile
CID 106261671
1-(5-cyanopyrazin-2-yl)-3-[2-methoxy-4-[2-[[(2R)-1-morpholin-4-ylpropan-2-yl]amino]ethyl]phenyl]urea;hydrochloride
CID 121281670
N-[(2-bromo-4,5-dimethoxyphenyl)methyl]-1-(4-fluorophenyl)methanamine
CID 43220838
1-(5-chloro-2,4-dimethoxyphenyl)-3-(6-cyano-3-pyridinyl)urea
CID 10336896
2-(2-bromo-4,5-dimethoxyphenyl)-N-[(4-fluorophenyl)methyl]acetamide
CID 9192585
2-(3,4-dimethoxyphenyl)-N-[(4-fluorophenyl)methyl]ethanamine;oxalic acid
CID 17367733
1-(5-bromo-4-cyano-2-pyridinyl)-3-[2-(3,4-dimethoxyphenyl)ethyl]urea
CID 75510481

Frequently Asked Questions

What is the IUPAC name of 1-[5-bromo-4-[2-[(4-fluorophenyl)methylamino]ethyl]-2-methoxyphenyl]-3-(5-cyanopyrazin-2-yl)urea?
The IUPAC name of 1-[5-bromo-4-[2-[(4-fluorophenyl)methylamino]ethyl]-2-methoxyphenyl]-3-(5-cyanopyrazin-2-yl)urea (CID 54596349) is 1-[5-bromo-4-[2-[(4-fluorophenyl)methylamino]ethyl]-2-methoxyphenyl]-3-(5-cyanopyrazin-2-yl)urea.
What is the SMILES notation for 1-[5-bromo-4-[2-[(4-fluorophenyl)methylamino]ethyl]-2-methoxyphenyl]-3-(5-cyanopyrazin-2-yl)urea?
The canonical SMILES for 1-[5-bromo-4-[2-[(4-fluorophenyl)methylamino]ethyl]-2-methoxyphenyl]-3-(5-cyanopyrazin-2-yl)urea is COc1cc(CCNCc2ccc(F)cc2)c(Br)cc1NC(=O)Nc1cnc(C#N)cn1.
What is the InChIKey of 1-[5-bromo-4-[2-[(4-fluorophenyl)methylamino]ethyl]-2-methoxyphenyl]-3-(5-cyanopyrazin-2-yl)urea?
The InChIKey is UQPLTBVHQONTRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20BrFN6O2/c1-32-20-8-15(6-7-26-11-14-2-4-16(24)5-3-14)18(23)9-19(20)29-22(31)30-21-13-27-17(10-25)12-28-21/h2-5,8-9,12-13,26H,6-7,11H2,1H3,(H2,28,29,30,31).
What are the key properties of 1-[5-bromo-4-[2-[(4-fluorophenyl)methylamino]ethyl]-2-methoxyphenyl]-3-(5-cyanopyrazin-2-yl)urea?
1-[5-bromo-4-[2-[(4-fluorophenyl)methylamino]ethyl]-2-methoxyphenyl]-3-(5-cyanopyrazin-2-yl)urea has a molecular weight of 499.34 g/mol, XLogP of 4.23, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-bromo-4-[2-[(4-fluorophenyl)methylamino]ethyl]-2-methoxyphenyl]-3-(5-cyanopyrazin-2-yl)urea is sourced from PubChem (CID 54596349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).