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

C25H23FN8O2 — CID 118489454

IUPAC1-(3-tert-butyl-1-phenylpyrazol-5-yl)-3-[3-fluoro-4-(1H-pyrazolo[5,4-d]pyrimidin-4-yloxy)phenyl]urea
SMILESCC(C)(C)c1cc(NC(=O)Nc2ccc(Oc3ncnc4[nH]ncc34)c(F)c2)n(-c2ccccc2)n1
InChIInChI=1S/C25H23FN8O2/c1-25(2,3)20-12-21(34(33-20)16-7-5-4-6-8-16)31-24(35)30-15-9-10-19(18(26)11-15)36-23-17-13-29-32-22(17)27-14-28-23/h4-14H,1-3H3,(H2,30,31,35)(H,27,28,29,32)
InChIKeyHRJCSOCKHBUFKC-UHFFFAOYSA-N
MW486.51 g/mol
LogP5.41
Rot. Bonds5

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

1-(3-tert-butyl-1-phenylpyrazol-5-yl)-3-[3-fluoro-4-(1H-pyrazolo[5,4-d]pyrimidin-4-yloxy)phenyl]urea (PubChem CID 118489454) has the molecular formula C25H23FN8O2 and a molecular weight of 486.51 g/mol. Its IUPAC name is 1-(3-tert-butyl-1-phenylpyrazol-5-yl)-3-[3-fluoro-4-(1H-pyrazolo[5,4-d]pyrimidin-4-yloxy)phenyl]urea.

Molecular Properties

Compound Name1-(3-tert-butyl-1-phenylpyrazol-5-yl)-3-[3-fluoro-4-(1H-pyrazolo[5,4-d]pyrimidin-4-yloxy)phenyl]urea
PubChem CID118489454
Molecular FormulaC25H23FN8O2
Molecular Weight486.51 g/mol
Exact Mass486.19
IUPAC Name1-(3-tert-butyl-1-phenylpyrazol-5-yl)-3-[3-fluoro-4-(1H-pyrazolo[5,4-d]pyrimidin-4-yloxy)phenyl]urea
SMILESCC(C)(C)c1cc(NC(=O)Nc2ccc(Oc3ncnc4[nH]ncc34)c(F)c2)n(-c2ccccc2)n1
InChIInChI=1S/C25H23FN8O2/c1-25(2,3)20-12-21(34(33-20)16-7-5-4-6-8-16)31-24(35)30-15-9-10-19(18(26)11-15)36-23-17-13-29-32-22(17)27-14-28-23/h4-14H,1-3H3,(H2,30,31,35)(H,27,28,29,32)
InChIKeyHRJCSOCKHBUFKC-UHFFFAOYSA-N
XLogP5.41
TPSA122.64 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.51
LogP ≤ 55.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-(3-tert-butyl-1-phenylpyrazol-5-yl)-3-[3-fluoro-4-(1H-pyrazolo[5,4-d]pyrimidin-4-yloxy)phenyl]urea?
The IUPAC name of 1-(3-tert-butyl-1-phenylpyrazol-5-yl)-3-[3-fluoro-4-(1H-pyrazolo[5,4-d]pyrimidin-4-yloxy)phenyl]urea (CID 118489454) is 1-(3-tert-butyl-1-phenylpyrazol-5-yl)-3-[3-fluoro-4-(1H-pyrazolo[5,4-d]pyrimidin-4-yloxy)phenyl]urea.
What is the SMILES notation for 1-(3-tert-butyl-1-phenylpyrazol-5-yl)-3-[3-fluoro-4-(1H-pyrazolo[5,4-d]pyrimidin-4-yloxy)phenyl]urea?
The canonical SMILES for 1-(3-tert-butyl-1-phenylpyrazol-5-yl)-3-[3-fluoro-4-(1H-pyrazolo[5,4-d]pyrimidin-4-yloxy)phenyl]urea is CC(C)(C)c1cc(NC(=O)Nc2ccc(Oc3ncnc4[nH]ncc34)c(F)c2)n(-c2ccccc2)n1.
What is the InChIKey of 1-(3-tert-butyl-1-phenylpyrazol-5-yl)-3-[3-fluoro-4-(1H-pyrazolo[5,4-d]pyrimidin-4-yloxy)phenyl]urea?
The InChIKey is HRJCSOCKHBUFKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23FN8O2/c1-25(2,3)20-12-21(34(33-20)16-7-5-4-6-8-16)31-24(35)30-15-9-10-19(18(26)11-15)36-23-17-13-29-32-22(17)27-14-28-23/h4-14H,1-3H3,(H2,30,31,35)(H,27,28,29,32).
What are the key properties of 1-(3-tert-butyl-1-phenylpyrazol-5-yl)-3-[3-fluoro-4-(1H-pyrazolo[5,4-d]pyrimidin-4-yloxy)phenyl]urea?
1-(3-tert-butyl-1-phenylpyrazol-5-yl)-3-[3-fluoro-4-(1H-pyrazolo[5,4-d]pyrimidin-4-yloxy)phenyl]urea has a molecular weight of 486.51 g/mol, XLogP of 5.41, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-tert-butyl-1-phenylpyrazol-5-yl)-3-[3-fluoro-4-(1H-pyrazolo[5,4-d]pyrimidin-4-yloxy)phenyl]urea is sourced from PubChem (CID 118489454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).