1-(3-tert-butyl-1-pyridin-3-ylpyrazol-5-yl)-3-[4-[(1-methyl-2-oxo-3H-imidazo[4,5-b]pyridin-7-yl)oxy]phenyl]urea

C26H26N8O3 — CID 46197983

IUPAC1-(3-tert-butyl-1-pyridin-3-ylpyrazol-5-yl)-3-[4-[(1-methyl-2-oxo-3H-imidazo[4,5-b]pyridin-7-yl)oxy]phenyl]urea
SMILESCn1c(=O)[nH]c2nccc(Oc3ccc(NC(=O)Nc4cc(C(C)(C)C)nn4-c4cccnc4)cc3)c21
InChIInChI=1S/C26H26N8O3/c1-26(2,3)20-14-21(34(32-20)17-6-5-12-27-15-17)30-24(35)29-16-7-9-18(10-8-16)37-19-11-13-28-23-22(19)33(4)25(36)31-23/h5-15H,1-4H3,(H,28,31,36)(H2,29,30,35)
InChIKeyJKZNDGIXWOYVAC-UHFFFAOYSA-N
MW498.55 g/mol
LogP4.58
Rot. Bonds5

About 1-(3-tert-butyl-1-pyridin-3-ylpyrazol-5-yl)-3-[4-[(1-methyl-2-oxo-3H-imidazo[4,5-b]pyridin-7-yl)oxy]phenyl]urea

1-(3-tert-butyl-1-pyridin-3-ylpyrazol-5-yl)-3-[4-[(1-methyl-2-oxo-3H-imidazo[4,5-b]pyridin-7-yl)oxy]phenyl]urea (PubChem CID 46197983) has the molecular formula C26H26N8O3 and a molecular weight of 498.55 g/mol. Its IUPAC name is 1-(3-tert-butyl-1-pyridin-3-ylpyrazol-5-yl)-3-[4-[(1-methyl-2-oxo-3H-imidazo[4,5-b]pyridin-7-yl)oxy]phenyl]urea.

Molecular Properties

Compound Name1-(3-tert-butyl-1-pyridin-3-ylpyrazol-5-yl)-3-[4-[(1-methyl-2-oxo-3H-imidazo[4,5-b]pyridin-7-yl)oxy]phenyl]urea
PubChem CID46197983
Molecular FormulaC26H26N8O3
Molecular Weight498.55 g/mol
Exact Mass498.21
IUPAC Name1-(3-tert-butyl-1-pyridin-3-ylpyrazol-5-yl)-3-[4-[(1-methyl-2-oxo-3H-imidazo[4,5-b]pyridin-7-yl)oxy]phenyl]urea
SMILESCn1c(=O)[nH]c2nccc(Oc3ccc(NC(=O)Nc4cc(C(C)(C)C)nn4-c4cccnc4)cc3)c21
InChIInChI=1S/C26H26N8O3/c1-26(2,3)20-14-21(34(32-20)17-6-5-12-27-15-17)30-24(35)29-16-7-9-18(10-8-16)37-19-11-13-28-23-22(19)33(4)25(36)31-23/h5-15H,1-4H3,(H,28,31,36)(H2,29,30,35)
InChIKeyJKZNDGIXWOYVAC-UHFFFAOYSA-N
XLogP4.58
TPSA131.75 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.55
LogP ≤ 54.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-(3-tert-butyl-1-pyridin-3-ylpyrazol-5-yl)-3-[4-[(1-methyl-2-oxo-3H-imidazo[4,5-b]pyridin-7-yl)oxy]phenyl]urea?
The IUPAC name of 1-(3-tert-butyl-1-pyridin-3-ylpyrazol-5-yl)-3-[4-[(1-methyl-2-oxo-3H-imidazo[4,5-b]pyridin-7-yl)oxy]phenyl]urea (CID 46197983) is 1-(3-tert-butyl-1-pyridin-3-ylpyrazol-5-yl)-3-[4-[(1-methyl-2-oxo-3H-imidazo[4,5-b]pyridin-7-yl)oxy]phenyl]urea.
What is the SMILES notation for 1-(3-tert-butyl-1-pyridin-3-ylpyrazol-5-yl)-3-[4-[(1-methyl-2-oxo-3H-imidazo[4,5-b]pyridin-7-yl)oxy]phenyl]urea?
The canonical SMILES for 1-(3-tert-butyl-1-pyridin-3-ylpyrazol-5-yl)-3-[4-[(1-methyl-2-oxo-3H-imidazo[4,5-b]pyridin-7-yl)oxy]phenyl]urea is Cn1c(=O)[nH]c2nccc(Oc3ccc(NC(=O)Nc4cc(C(C)(C)C)nn4-c4cccnc4)cc3)c21.
What is the InChIKey of 1-(3-tert-butyl-1-pyridin-3-ylpyrazol-5-yl)-3-[4-[(1-methyl-2-oxo-3H-imidazo[4,5-b]pyridin-7-yl)oxy]phenyl]urea?
The InChIKey is JKZNDGIXWOYVAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N8O3/c1-26(2,3)20-14-21(34(32-20)17-6-5-12-27-15-17)30-24(35)29-16-7-9-18(10-8-16)37-19-11-13-28-23-22(19)33(4)25(36)31-23/h5-15H,1-4H3,(H,28,31,36)(H2,29,30,35).
What are the key properties of 1-(3-tert-butyl-1-pyridin-3-ylpyrazol-5-yl)-3-[4-[(1-methyl-2-oxo-3H-imidazo[4,5-b]pyridin-7-yl)oxy]phenyl]urea?
1-(3-tert-butyl-1-pyridin-3-ylpyrazol-5-yl)-3-[4-[(1-methyl-2-oxo-3H-imidazo[4,5-b]pyridin-7-yl)oxy]phenyl]urea has a molecular weight of 498.55 g/mol, XLogP of 4.58, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-tert-butyl-1-pyridin-3-ylpyrazol-5-yl)-3-[4-[(1-methyl-2-oxo-3H-imidazo[4,5-b]pyridin-7-yl)oxy]phenyl]urea is sourced from PubChem (CID 46197983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).