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

C20H22N8O2 — CID 118489460

IUPAC1-(3-tert-butyl-1-methylpyrazol-5-yl)-3-[4-(1H-pyrazolo[5,4-d]pyrimidin-4-yloxy)phenyl]urea
SMILESCn1nc(C(C)(C)C)cc1NC(=O)Nc1ccc(Oc2ncnc3[nH]ncc23)cc1
InChIInChI=1S/C20H22N8O2/c1-20(2,3)15-9-16(28(4)27-15)25-19(29)24-12-5-7-13(8-6-12)30-18-14-10-23-26-17(14)21-11-22-18/h5-11H,1-4H3,(H2,24,25,29)(H,21,22,23,26)
InChIKeyAOBMGRLGUPQHMF-UHFFFAOYSA-N
MW406.45 g/mol
LogP3.82
Rot. Bonds4

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

1-(3-tert-butyl-1-methylpyrazol-5-yl)-3-[4-(1H-pyrazolo[5,4-d]pyrimidin-4-yloxy)phenyl]urea (PubChem CID 118489460) has the molecular formula C20H22N8O2 and a molecular weight of 406.45 g/mol. Its IUPAC name is 1-(3-tert-butyl-1-methylpyrazol-5-yl)-3-[4-(1H-pyrazolo[5,4-d]pyrimidin-4-yloxy)phenyl]urea.

Molecular Properties

Compound Name1-(3-tert-butyl-1-methylpyrazol-5-yl)-3-[4-(1H-pyrazolo[5,4-d]pyrimidin-4-yloxy)phenyl]urea
PubChem CID118489460
Molecular FormulaC20H22N8O2
Molecular Weight406.45 g/mol
Exact Mass406.19
IUPAC Name1-(3-tert-butyl-1-methylpyrazol-5-yl)-3-[4-(1H-pyrazolo[5,4-d]pyrimidin-4-yloxy)phenyl]urea
SMILESCn1nc(C(C)(C)C)cc1NC(=O)Nc1ccc(Oc2ncnc3[nH]ncc23)cc1
InChIInChI=1S/C20H22N8O2/c1-20(2,3)15-9-16(28(4)27-15)25-19(29)24-12-5-7-13(8-6-12)30-18-14-10-23-26-17(14)21-11-22-18/h5-11H,1-4H3,(H2,24,25,29)(H,21,22,23,26)
InChIKeyAOBMGRLGUPQHMF-UHFFFAOYSA-N
XLogP3.82
TPSA122.64 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.45
LogP ≤ 53.82
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-[4-(1H-pyrazolo[5,4-d]pyrimidin-4-yloxy)phenyl]urea?
The IUPAC name of 1-(3-tert-butyl-1-methylpyrazol-5-yl)-3-[4-(1H-pyrazolo[5,4-d]pyrimidin-4-yloxy)phenyl]urea (CID 118489460) is 1-(3-tert-butyl-1-methylpyrazol-5-yl)-3-[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-[4-(1H-pyrazolo[5,4-d]pyrimidin-4-yloxy)phenyl]urea?
The canonical SMILES for 1-(3-tert-butyl-1-methylpyrazol-5-yl)-3-[4-(1H-pyrazolo[5,4-d]pyrimidin-4-yloxy)phenyl]urea is Cn1nc(C(C)(C)C)cc1NC(=O)Nc1ccc(Oc2ncnc3[nH]ncc23)cc1.
What is the InChIKey of 1-(3-tert-butyl-1-methylpyrazol-5-yl)-3-[4-(1H-pyrazolo[5,4-d]pyrimidin-4-yloxy)phenyl]urea?
The InChIKey is AOBMGRLGUPQHMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N8O2/c1-20(2,3)15-9-16(28(4)27-15)25-19(29)24-12-5-7-13(8-6-12)30-18-14-10-23-26-17(14)21-11-22-18/h5-11H,1-4H3,(H2,24,25,29)(H,21,22,23,26).
What are the key properties of 1-(3-tert-butyl-1-methylpyrazol-5-yl)-3-[4-(1H-pyrazolo[5,4-d]pyrimidin-4-yloxy)phenyl]urea?
1-(3-tert-butyl-1-methylpyrazol-5-yl)-3-[4-(1H-pyrazolo[5,4-d]pyrimidin-4-yloxy)phenyl]urea has a molecular weight of 406.45 g/mol, XLogP of 3.82, 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-[4-(1H-pyrazolo[5,4-d]pyrimidin-4-yloxy)phenyl]urea is sourced from PubChem (CID 118489460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).