1-[5-[[(1R)-1-(2,5-difluorophenyl)ethyl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]-3-(4-hydroxyphenyl)urea

C21H18F2N6O2 — CID 162663215

IUPAC1-[5-[[(1R)-1-(2,5-difluorophenyl)ethyl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]-3-(4-hydroxyphenyl)urea
SMILESC[C@@H](Nc1ccn2ncc(NC(=O)Nc3ccc(O)cc3)c2n1)c1cc(F)ccc1F
InChIInChI=1S/C21H18F2N6O2/c1-12(16-10-13(22)2-7-17(16)23)25-19-8-9-29-20(28-19)18(11-24-29)27-21(31)26-14-3-5-15(30)6-4-14/h2-12,30H,1H3,(H,25,28)(H2,26,27,31)/t12-/m1/s1
InChIKeyXUWIELJQTJFGEY-GFCCVEGCSA-N
MW424.41 g/mol
LogP4.53
Rot. Bonds5

About 1-[5-[[(1R)-1-(2,5-difluorophenyl)ethyl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]-3-(4-hydroxyphenyl)urea

1-[5-[[(1R)-1-(2,5-difluorophenyl)ethyl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]-3-(4-hydroxyphenyl)urea (PubChem CID 162663215) has the molecular formula C21H18F2N6O2 and a molecular weight of 424.41 g/mol. Its IUPAC name is 1-[5-[[(1R)-1-(2,5-difluorophenyl)ethyl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]-3-(4-hydroxyphenyl)urea.

Molecular Properties

Compound Name1-[5-[[(1R)-1-(2,5-difluorophenyl)ethyl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]-3-(4-hydroxyphenyl)urea
PubChem CID162663215
Molecular FormulaC21H18F2N6O2
Molecular Weight424.41 g/mol
Exact Mass424.15
IUPAC Name1-[5-[[(1R)-1-(2,5-difluorophenyl)ethyl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]-3-(4-hydroxyphenyl)urea
SMILESC[C@@H](Nc1ccn2ncc(NC(=O)Nc3ccc(O)cc3)c2n1)c1cc(F)ccc1F
InChIInChI=1S/C21H18F2N6O2/c1-12(16-10-13(22)2-7-17(16)23)25-19-8-9-29-20(28-19)18(11-24-29)27-21(31)26-14-3-5-15(30)6-4-14/h2-12,30H,1H3,(H,25,28)(H2,26,27,31)/t12-/m1/s1
InChIKeyXUWIELJQTJFGEY-GFCCVEGCSA-N
XLogP4.53
TPSA103.58 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.41
LogP ≤ 54.53
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[[(1R)-1-(2,5-difluorophenyl)ethyl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]-3-(4-hydroxyphenyl)urea?
The IUPAC name of 1-[5-[[(1R)-1-(2,5-difluorophenyl)ethyl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]-3-(4-hydroxyphenyl)urea (CID 162663215) is 1-[5-[[(1R)-1-(2,5-difluorophenyl)ethyl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]-3-(4-hydroxyphenyl)urea.
What is the SMILES notation for 1-[5-[[(1R)-1-(2,5-difluorophenyl)ethyl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]-3-(4-hydroxyphenyl)urea?
The canonical SMILES for 1-[5-[[(1R)-1-(2,5-difluorophenyl)ethyl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]-3-(4-hydroxyphenyl)urea is C[C@@H](Nc1ccn2ncc(NC(=O)Nc3ccc(O)cc3)c2n1)c1cc(F)ccc1F.
What is the InChIKey of 1-[5-[[(1R)-1-(2,5-difluorophenyl)ethyl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]-3-(4-hydroxyphenyl)urea?
The InChIKey is XUWIELJQTJFGEY-GFCCVEGCSA-N. The full InChI is InChI=1S/C21H18F2N6O2/c1-12(16-10-13(22)2-7-17(16)23)25-19-8-9-29-20(28-19)18(11-24-29)27-21(31)26-14-3-5-15(30)6-4-14/h2-12,30H,1H3,(H,25,28)(H2,26,27,31)/t12-/m1/s1.
What are the key properties of 1-[5-[[(1R)-1-(2,5-difluorophenyl)ethyl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]-3-(4-hydroxyphenyl)urea?
1-[5-[[(1R)-1-(2,5-difluorophenyl)ethyl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]-3-(4-hydroxyphenyl)urea has a molecular weight of 424.41 g/mol, XLogP of 4.53, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[[(1R)-1-(2,5-difluorophenyl)ethyl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]-3-(4-hydroxyphenyl)urea is sourced from PubChem (CID 162663215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).