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

C20H21FN8O2 — CID 118489466

IUPAC1-(3-tert-butyl-1-methylpyrazol-5-yl)-3-[3-fluoro-4-(1H-pyrazolo[5,4-d]pyrimidin-4-yloxy)phenyl]urea
SMILESCn1nc(C(C)(C)C)cc1NC(=O)Nc1ccc(Oc2ncnc3[nH]ncc23)c(F)c1
InChIInChI=1S/C20H21FN8O2/c1-20(2,3)15-8-16(29(4)28-15)26-19(30)25-11-5-6-14(13(21)7-11)31-18-12-9-24-27-17(12)22-10-23-18/h5-10H,1-4H3,(H2,25,26,30)(H,22,23,24,27)
InChIKeyPFLVNYYIZYFWMD-UHFFFAOYSA-N
MW424.44 g/mol
LogP3.96
Rot. Bonds4

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

1-(3-tert-butyl-1-methylpyrazol-5-yl)-3-[3-fluoro-4-(1H-pyrazolo[5,4-d]pyrimidin-4-yloxy)phenyl]urea (PubChem CID 118489466) has the molecular formula C20H21FN8O2 and a molecular weight of 424.44 g/mol. Its IUPAC name is 1-(3-tert-butyl-1-methylpyrazol-5-yl)-3-[3-fluoro-4-(1H-pyrazolo[5,4-d]pyrimidin-4-yloxy)phenyl]urea.

Molecular Properties

Compound Name1-(3-tert-butyl-1-methylpyrazol-5-yl)-3-[3-fluoro-4-(1H-pyrazolo[5,4-d]pyrimidin-4-yloxy)phenyl]urea
PubChem CID118489466
Molecular FormulaC20H21FN8O2
Molecular Weight424.44 g/mol
Exact Mass424.18
IUPAC Name1-(3-tert-butyl-1-methylpyrazol-5-yl)-3-[3-fluoro-4-(1H-pyrazolo[5,4-d]pyrimidin-4-yloxy)phenyl]urea
SMILESCn1nc(C(C)(C)C)cc1NC(=O)Nc1ccc(Oc2ncnc3[nH]ncc23)c(F)c1
InChIInChI=1S/C20H21FN8O2/c1-20(2,3)15-8-16(29(4)28-15)26-19(30)25-11-5-6-14(13(21)7-11)31-18-12-9-24-27-17(12)22-10-23-18/h5-10H,1-4H3,(H2,25,26,30)(H,22,23,24,27)
InChIKeyPFLVNYYIZYFWMD-UHFFFAOYSA-N
XLogP3.96
TPSA122.64 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.44
LogP ≤ 53.96
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-methylpyrazol-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-methylpyrazol-5-yl)-3-[3-fluoro-4-(1H-pyrazolo[5,4-d]pyrimidin-4-yloxy)phenyl]urea (CID 118489466) is 1-(3-tert-butyl-1-methylpyrazol-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-methylpyrazol-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-methylpyrazol-5-yl)-3-[3-fluoro-4-(1H-pyrazolo[5,4-d]pyrimidin-4-yloxy)phenyl]urea is Cn1nc(C(C)(C)C)cc1NC(=O)Nc1ccc(Oc2ncnc3[nH]ncc23)c(F)c1.
What is the InChIKey of 1-(3-tert-butyl-1-methylpyrazol-5-yl)-3-[3-fluoro-4-(1H-pyrazolo[5,4-d]pyrimidin-4-yloxy)phenyl]urea?
The InChIKey is PFLVNYYIZYFWMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21FN8O2/c1-20(2,3)15-8-16(29(4)28-15)26-19(30)25-11-5-6-14(13(21)7-11)31-18-12-9-24-27-17(12)22-10-23-18/h5-10H,1-4H3,(H2,25,26,30)(H,22,23,24,27).
What are the key properties of 1-(3-tert-butyl-1-methylpyrazol-5-yl)-3-[3-fluoro-4-(1H-pyrazolo[5,4-d]pyrimidin-4-yloxy)phenyl]urea?
1-(3-tert-butyl-1-methylpyrazol-5-yl)-3-[3-fluoro-4-(1H-pyrazolo[5,4-d]pyrimidin-4-yloxy)phenyl]urea has a molecular weight of 424.44 g/mol, XLogP of 3.96, 4 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-methylpyrazol-5-yl)-3-[3-fluoro-4-(1H-pyrazolo[5,4-d]pyrimidin-4-yloxy)phenyl]urea is sourced from PubChem (CID 118489466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).