1-[2-(4-fluorophenoxy)ethyl]-3-[1-(2-methyl-4-pyridinyl)pyrazolo[3,4-c]pyridin-5-yl]urea

C21H19FN6O2 — CID 121416668

IUPAC1-[2-(4-fluorophenoxy)ethyl]-3-[1-(2-methyl-4-pyridinyl)pyrazolo[3,4-c]pyridin-5-yl]urea
SMILESCc1cc(-n2ncc3cc(NC(=O)NCCOc4ccc(F)cc4)ncc32)ccn1
InChIInChI=1S/C21H19FN6O2/c1-14-10-17(6-7-23-14)28-19-13-25-20(11-15(19)12-26-28)27-21(29)24-8-9-30-18-4-2-16(22)3-5-18/h2-7,10-13H,8-9H2,1H3,(H2,24,25,27,29)
InChIKeyRZEYVJJNGWYKAX-UHFFFAOYSA-N
MW406.42 g/mol
LogP3.46
Rot. Bonds6

About 1-[2-(4-fluorophenoxy)ethyl]-3-[1-(2-methyl-4-pyridinyl)pyrazolo[3,4-c]pyridin-5-yl]urea

1-[2-(4-fluorophenoxy)ethyl]-3-[1-(2-methyl-4-pyridinyl)pyrazolo[3,4-c]pyridin-5-yl]urea (PubChem CID 121416668) has the molecular formula C21H19FN6O2 and a molecular weight of 406.42 g/mol. Its IUPAC name is 1-[2-(4-fluorophenoxy)ethyl]-3-[1-(2-methyl-4-pyridinyl)pyrazolo[3,4-c]pyridin-5-yl]urea.

Molecular Properties

Compound Name1-[2-(4-fluorophenoxy)ethyl]-3-[1-(2-methyl-4-pyridinyl)pyrazolo[3,4-c]pyridin-5-yl]urea
PubChem CID121416668
Molecular FormulaC21H19FN6O2
Molecular Weight406.42 g/mol
Exact Mass406.16
IUPAC Name1-[2-(4-fluorophenoxy)ethyl]-3-[1-(2-methyl-4-pyridinyl)pyrazolo[3,4-c]pyridin-5-yl]urea
SMILESCc1cc(-n2ncc3cc(NC(=O)NCCOc4ccc(F)cc4)ncc32)ccn1
InChIInChI=1S/C21H19FN6O2/c1-14-10-17(6-7-23-14)28-19-13-25-20(11-15(19)12-26-28)27-21(29)24-8-9-30-18-4-2-16(22)3-5-18/h2-7,10-13H,8-9H2,1H3,(H2,24,25,27,29)
InChIKeyRZEYVJJNGWYKAX-UHFFFAOYSA-N
XLogP3.46
TPSA93.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.42
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-[(3R)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-3-[3-(2-methyl-4-pyridinyl)-1H-pyrazolo[4,3-c]pyridin-6-yl]urea
CID 71555167
1-[3-(2-methoxy-4-pyridinyl)-1H-pyrazolo[4,3-c]pyridin-6-yl]-3-[(1R)-1-phenylethyl]urea
CID 89536143
2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]-5-methoxy-4-methylpyrazol-3-yl]-5-methoxy-N-pyridin-4-ylpyrimidin-4-amine
CID 71611179
2-[5-cyclopropyl-1-[(4-ethoxy-2,6-difluorophenyl)methyl]-4-methylpyrazol-3-yl]-5-methoxy-N-pyridin-4-ylpyrimidin-4-amine
CID 71611462
US9765058, Example 2-2-10
CID 86580572
4-(3,4-dimethyl-2-phenyl-2H-pyrazolo[3,4-d]pyridazin-7-yl)-N-(4-ethoxyphenyl)piperazine-1-carboxamide
CID 16026224
N-Butyl-4-[2-(4-fluorophenyl)-7-methoxypyrazolo[1,5-a]pyridin-3-yl]-2-pyridinamine
CID 10293771
N-(4-{[2-(dimethylamino)ethyl]oxy}-phenyl)-5-methyl-7-phenylimidazo[5,1-f][1,2,4]triazin-2-amine
CID 11372661
1-[3-tert-butyl-1-(4-fluorophenyl)pyrazol-5-yl]-3-[4-[(1-methyl-2-oxo-3H-imidazo[4,5-b]pyridin-7-yl)oxy]phenyl]urea
CID 11634929
1-[3-Cyano-4-[4-(2-fluorophenoxy)anilino]-5-methylpyrrolo[1,2-b]pyridazin-6-yl]-3-(2-morpholin-4-ylethyl)urea
CID 20791410
1-(3-cyano-5-methyl-4-(4-phenoxyphenylamino)H-pyrrolo[1,2-b]pyridazin-6-yl)-3-(2-morpholinoethyl)urea
CID 22179477
1-(3-Tert-butyl-1-phenylpyrazol-5-yl)-3-[4-(1,3-dimethyl-2-oxoimidazo[4,5-b]pyridin-7-yl)oxy-2-fluorophenyl]urea
CID 46196997

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-fluorophenoxy)ethyl]-3-[1-(2-methyl-4-pyridinyl)pyrazolo[3,4-c]pyridin-5-yl]urea?
The IUPAC name of 1-[2-(4-fluorophenoxy)ethyl]-3-[1-(2-methyl-4-pyridinyl)pyrazolo[3,4-c]pyridin-5-yl]urea (CID 121416668) is 1-[2-(4-fluorophenoxy)ethyl]-3-[1-(2-methyl-4-pyridinyl)pyrazolo[3,4-c]pyridin-5-yl]urea.
What is the SMILES notation for 1-[2-(4-fluorophenoxy)ethyl]-3-[1-(2-methyl-4-pyridinyl)pyrazolo[3,4-c]pyridin-5-yl]urea?
The canonical SMILES for 1-[2-(4-fluorophenoxy)ethyl]-3-[1-(2-methyl-4-pyridinyl)pyrazolo[3,4-c]pyridin-5-yl]urea is Cc1cc(-n2ncc3cc(NC(=O)NCCOc4ccc(F)cc4)ncc32)ccn1.
What is the InChIKey of 1-[2-(4-fluorophenoxy)ethyl]-3-[1-(2-methyl-4-pyridinyl)pyrazolo[3,4-c]pyridin-5-yl]urea?
The InChIKey is RZEYVJJNGWYKAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19FN6O2/c1-14-10-17(6-7-23-14)28-19-13-25-20(11-15(19)12-26-28)27-21(29)24-8-9-30-18-4-2-16(22)3-5-18/h2-7,10-13H,8-9H2,1H3,(H2,24,25,27,29).
What are the key properties of 1-[2-(4-fluorophenoxy)ethyl]-3-[1-(2-methyl-4-pyridinyl)pyrazolo[3,4-c]pyridin-5-yl]urea?
1-[2-(4-fluorophenoxy)ethyl]-3-[1-(2-methyl-4-pyridinyl)pyrazolo[3,4-c]pyridin-5-yl]urea has a molecular weight of 406.42 g/mol, XLogP of 3.46, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-fluorophenoxy)ethyl]-3-[1-(2-methyl-4-pyridinyl)pyrazolo[3,4-c]pyridin-5-yl]urea is sourced from PubChem (CID 121416668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).