1-(3-tert-butyl-1-phenylpyrazol-5-yl)-3-[2-fluoro-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yloxy)phenyl]urea

C26H24FN7O2 — CID 164595330

IUPAC1-(3-tert-butyl-1-phenylpyrazol-5-yl)-3-[2-fluoro-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yloxy)phenyl]urea
SMILESCC(C)(C)c1cc(NC(=O)Nc2ccc(Oc3ncnc4[nH]ccc34)cc2F)n(-c2ccccc2)n1
InChIInChI=1S/C26H24FN7O2/c1-26(2,3)21-14-22(34(33-21)16-7-5-4-6-8-16)32-25(35)31-20-10-9-17(13-19(20)27)36-24-18-11-12-28-23(18)29-15-30-24/h4-15H,1-3H3,(H,28,29,30)(H2,31,32,35)
InChIKeyWYSRGKPLGHFKDE-UHFFFAOYSA-N
MW485.52 g/mol
LogP6.02
Rot. Bonds5

About 1-(3-tert-butyl-1-phenylpyrazol-5-yl)-3-[2-fluoro-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yloxy)phenyl]urea

1-(3-tert-butyl-1-phenylpyrazol-5-yl)-3-[2-fluoro-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yloxy)phenyl]urea (PubChem CID 164595330) has the molecular formula C26H24FN7O2 and a molecular weight of 485.52 g/mol. Its IUPAC name is 1-(3-tert-butyl-1-phenylpyrazol-5-yl)-3-[2-fluoro-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yloxy)phenyl]urea.

Molecular Properties

Compound Name1-(3-tert-butyl-1-phenylpyrazol-5-yl)-3-[2-fluoro-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yloxy)phenyl]urea
PubChem CID164595330
Molecular FormulaC26H24FN7O2
Molecular Weight485.52 g/mol
Exact Mass485.20
IUPAC Name1-(3-tert-butyl-1-phenylpyrazol-5-yl)-3-[2-fluoro-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yloxy)phenyl]urea
SMILESCC(C)(C)c1cc(NC(=O)Nc2ccc(Oc3ncnc4[nH]ccc34)cc2F)n(-c2ccccc2)n1
InChIInChI=1S/C26H24FN7O2/c1-26(2,3)21-14-22(34(33-21)16-7-5-4-6-8-16)32-25(35)31-20-10-9-17(13-19(20)27)36-24-18-11-12-28-23(18)29-15-30-24/h4-15H,1-3H3,(H,28,29,30)(H2,31,32,35)
InChIKeyWYSRGKPLGHFKDE-UHFFFAOYSA-N
XLogP6.02
TPSA109.75 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.52
LogP ≤ 56.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

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1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[2-fluoro-4-[(2-oxo-1,3-dihydroimidazo[4,5-b]pyridin-7-yl)oxy]phenyl]urea
CID 46196677
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CID 58385379
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CID 58385310

Frequently Asked Questions

What is the IUPAC name of 1-(3-tert-butyl-1-phenylpyrazol-5-yl)-3-[2-fluoro-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yloxy)phenyl]urea?
The IUPAC name of 1-(3-tert-butyl-1-phenylpyrazol-5-yl)-3-[2-fluoro-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yloxy)phenyl]urea (CID 164595330) is 1-(3-tert-butyl-1-phenylpyrazol-5-yl)-3-[2-fluoro-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yloxy)phenyl]urea.
What is the SMILES notation for 1-(3-tert-butyl-1-phenylpyrazol-5-yl)-3-[2-fluoro-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yloxy)phenyl]urea?
The canonical SMILES for 1-(3-tert-butyl-1-phenylpyrazol-5-yl)-3-[2-fluoro-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yloxy)phenyl]urea is CC(C)(C)c1cc(NC(=O)Nc2ccc(Oc3ncnc4[nH]ccc34)cc2F)n(-c2ccccc2)n1.
What is the InChIKey of 1-(3-tert-butyl-1-phenylpyrazol-5-yl)-3-[2-fluoro-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yloxy)phenyl]urea?
The InChIKey is WYSRGKPLGHFKDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24FN7O2/c1-26(2,3)21-14-22(34(33-21)16-7-5-4-6-8-16)32-25(35)31-20-10-9-17(13-19(20)27)36-24-18-11-12-28-23(18)29-15-30-24/h4-15H,1-3H3,(H,28,29,30)(H2,31,32,35).
What are the key properties of 1-(3-tert-butyl-1-phenylpyrazol-5-yl)-3-[2-fluoro-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yloxy)phenyl]urea?
1-(3-tert-butyl-1-phenylpyrazol-5-yl)-3-[2-fluoro-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yloxy)phenyl]urea has a molecular weight of 485.52 g/mol, XLogP of 6.02, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-tert-butyl-1-phenylpyrazol-5-yl)-3-[2-fluoro-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yloxy)phenyl]urea is sourced from PubChem (CID 164595330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).