1-[3-[2-[(N'-cyano-N,N-dimethylcarbamimidoyl)-methylamino]propan-2-yloxy]-5-fluorophenyl]-3-pyridin-3-ylurea

C20H24FN7O2 — CID 51037834

IUPAC1-[3-[2-[(N'-cyano-N,N-dimethylcarbamimidoyl)-methylamino]propan-2-yloxy]-5-fluorophenyl]-3-pyridin-3-ylurea
SMILESCN(C)/C(=N\C#N)N(C)C(C)(C)Oc1cc(F)cc(NC(=O)Nc2cccnc2)c1
InChIInChI=1S/C20H24FN7O2/c1-20(2,28(5)19(24-13-22)27(3)4)30-17-10-14(21)9-16(11-17)26-18(29)25-15-7-6-8-23-12-15/h6-12H,1-5H3,(H2,25,26,29)/b24-19+
InChIKeyVOKWSDDUHNTHTP-LYBHJNIJSA-N
MW413.46 g/mol
LogP3.31
Rot. Bonds5

About 1-[3-[2-[(N'-cyano-N,N-dimethylcarbamimidoyl)-methylamino]propan-2-yloxy]-5-fluorophenyl]-3-pyridin-3-ylurea

1-[3-[2-[(N'-cyano-N,N-dimethylcarbamimidoyl)-methylamino]propan-2-yloxy]-5-fluorophenyl]-3-pyridin-3-ylurea (PubChem CID 51037834) has the molecular formula C20H24FN7O2 and a molecular weight of 413.46 g/mol. Its IUPAC name is 1-[3-[2-[(N'-cyano-N,N-dimethylcarbamimidoyl)-methylamino]propan-2-yloxy]-5-fluorophenyl]-3-pyridin-3-ylurea.

Molecular Properties

Compound Name1-[3-[2-[(N'-cyano-N,N-dimethylcarbamimidoyl)-methylamino]propan-2-yloxy]-5-fluorophenyl]-3-pyridin-3-ylurea
PubChem CID51037834
Molecular FormulaC20H24FN7O2
Molecular Weight413.46 g/mol
Exact Mass413.20
IUPAC Name1-[3-[2-[(N'-cyano-N,N-dimethylcarbamimidoyl)-methylamino]propan-2-yloxy]-5-fluorophenyl]-3-pyridin-3-ylurea
SMILESCN(C)/C(=N\C#N)N(C)C(C)(C)Oc1cc(F)cc(NC(=O)Nc2cccnc2)c1
InChIInChI=1S/C20H24FN7O2/c1-20(2,28(5)19(24-13-22)27(3)4)30-17-10-14(21)9-16(11-17)26-18(29)25-15-7-6-8-23-12-15/h6-12H,1-5H3,(H2,25,26,29)/b24-19+
InChIKeyVOKWSDDUHNTHTP-LYBHJNIJSA-N
XLogP3.31
TPSA105.88 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.46
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-[2-[2-[(N'-cyano-N,N-dimethylcarbamimidoyl)-methylamino]propan-2-yloxy]-3-fluorophenyl]-3-pyridin-3-ylurea
CID 87869095
N-[3-[3-fluoro-5-(pyridin-3-ylcarbamoylamino)phenoxy]propoxy]acetamide
CID 91489253
1-[3-[2-(ethylsulfonylmethylamino)ethoxy]-5-fluorophenyl]-3-pyridin-3-ylurea
CID 67036695
1-[3-[[ethylsulfonyl(methyl)amino]methyl]-5-fluorophenyl]-3-pyridin-3-ylurea
CID 91571266
1-(4-fluoro-2-methylphenyl)-3-pyridin-3-ylurea
CID 47126026
1-[3,5-bis(trifluoromethyl)phenyl]-3-pyridin-3-ylurea
CID 108865005
1-(dimethylamino)-3-pyridin-3-ylurea
CID 123360253
1-(3,4-difluorophenyl)-3-pyridin-3-ylurea
CID 24535904
1-(N'-tert-butylcarbamimidoyl)-3-pyridin-3-ylurea
CID 70456930
1-(6-methyl-3-pyridinyl)-3-pyridin-3-ylurea
CID 108865035
1-[3-[[(7aS)-3-oxo-7,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazol-6-yl]oxy]-5-fluorophenyl]-3-pyridin-3-ylurea
CID 11726617
2-bromo-5-fluoro-N-pyridin-3-ylbenzamide
CID 24699857

Frequently Asked Questions

What is the IUPAC name of 1-[3-[2-[(N'-cyano-N,N-dimethylcarbamimidoyl)-methylamino]propan-2-yloxy]-5-fluorophenyl]-3-pyridin-3-ylurea?
The IUPAC name of 1-[3-[2-[(N'-cyano-N,N-dimethylcarbamimidoyl)-methylamino]propan-2-yloxy]-5-fluorophenyl]-3-pyridin-3-ylurea (CID 51037834) is 1-[3-[2-[(N'-cyano-N,N-dimethylcarbamimidoyl)-methylamino]propan-2-yloxy]-5-fluorophenyl]-3-pyridin-3-ylurea.
What is the SMILES notation for 1-[3-[2-[(N'-cyano-N,N-dimethylcarbamimidoyl)-methylamino]propan-2-yloxy]-5-fluorophenyl]-3-pyridin-3-ylurea?
The canonical SMILES for 1-[3-[2-[(N'-cyano-N,N-dimethylcarbamimidoyl)-methylamino]propan-2-yloxy]-5-fluorophenyl]-3-pyridin-3-ylurea is CN(C)/C(=N\C#N)N(C)C(C)(C)Oc1cc(F)cc(NC(=O)Nc2cccnc2)c1.
What is the InChIKey of 1-[3-[2-[(N'-cyano-N,N-dimethylcarbamimidoyl)-methylamino]propan-2-yloxy]-5-fluorophenyl]-3-pyridin-3-ylurea?
The InChIKey is VOKWSDDUHNTHTP-LYBHJNIJSA-N. The full InChI is InChI=1S/C20H24FN7O2/c1-20(2,28(5)19(24-13-22)27(3)4)30-17-10-14(21)9-16(11-17)26-18(29)25-15-7-6-8-23-12-15/h6-12H,1-5H3,(H2,25,26,29)/b24-19+.
What are the key properties of 1-[3-[2-[(N'-cyano-N,N-dimethylcarbamimidoyl)-methylamino]propan-2-yloxy]-5-fluorophenyl]-3-pyridin-3-ylurea?
1-[3-[2-[(N'-cyano-N,N-dimethylcarbamimidoyl)-methylamino]propan-2-yloxy]-5-fluorophenyl]-3-pyridin-3-ylurea has a molecular weight of 413.46 g/mol, XLogP of 3.31, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[2-[(N'-cyano-N,N-dimethylcarbamimidoyl)-methylamino]propan-2-yloxy]-5-fluorophenyl]-3-pyridin-3-ylurea is sourced from PubChem (CID 51037834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).