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

C22H20F2N6O2 — CID 162674381

IUPAC1-[5-[[(1R)-1-(2,5-difluorophenyl)ethyl]-methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]-3-(4-hydroxyphenyl)urea
SMILESC[C@H](c1cc(F)ccc1F)N(C)c1ccn2ncc(NC(=O)Nc3ccc(O)cc3)c2n1
InChIInChI=1S/C22H20F2N6O2/c1-13(17-11-14(23)3-8-18(17)24)29(2)20-9-10-30-21(28-20)19(12-25-30)27-22(32)26-15-4-6-16(31)7-5-15/h3-13,31H,1-2H3,(H2,26,27,32)/t13-/m1/s1
InChIKeySTZNSTWBJYAKHQ-CYBMUJFWSA-N
MW438.44 g/mol
LogP4.55
Rot. Bonds5

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

1-[5-[[(1R)-1-(2,5-difluorophenyl)ethyl]-methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]-3-(4-hydroxyphenyl)urea (PubChem CID 162674381) has the molecular formula C22H20F2N6O2 and a molecular weight of 438.44 g/mol. Its IUPAC name is 1-[5-[[(1R)-1-(2,5-difluorophenyl)ethyl]-methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]-3-(4-hydroxyphenyl)urea.

Molecular Properties

Compound Name1-[5-[[(1R)-1-(2,5-difluorophenyl)ethyl]-methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]-3-(4-hydroxyphenyl)urea
PubChem CID162674381
Molecular FormulaC22H20F2N6O2
Molecular Weight438.44 g/mol
Exact Mass438.16
IUPAC Name1-[5-[[(1R)-1-(2,5-difluorophenyl)ethyl]-methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]-3-(4-hydroxyphenyl)urea
SMILESC[C@H](c1cc(F)ccc1F)N(C)c1ccn2ncc(NC(=O)Nc3ccc(O)cc3)c2n1
InChIInChI=1S/C22H20F2N6O2/c1-13(17-11-14(23)3-8-18(17)24)29(2)20-9-10-30-21(28-20)19(12-25-30)27-22(32)26-15-4-6-16(31)7-5-15/h3-13,31H,1-2H3,(H2,26,27,32)/t13-/m1/s1
InChIKeySTZNSTWBJYAKHQ-CYBMUJFWSA-N
XLogP4.55
TPSA94.79 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.44
LogP ≤ 54.55
H-Bond Donors ≤ 53
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]-methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]-3-(4-hydroxyphenyl)urea?
The IUPAC name of 1-[5-[[(1R)-1-(2,5-difluorophenyl)ethyl]-methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]-3-(4-hydroxyphenyl)urea (CID 162674381) is 1-[5-[[(1R)-1-(2,5-difluorophenyl)ethyl]-methylamino]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]-methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]-3-(4-hydroxyphenyl)urea?
The canonical SMILES for 1-[5-[[(1R)-1-(2,5-difluorophenyl)ethyl]-methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]-3-(4-hydroxyphenyl)urea is C[C@H](c1cc(F)ccc1F)N(C)c1ccn2ncc(NC(=O)Nc3ccc(O)cc3)c2n1.
What is the InChIKey of 1-[5-[[(1R)-1-(2,5-difluorophenyl)ethyl]-methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]-3-(4-hydroxyphenyl)urea?
The InChIKey is STZNSTWBJYAKHQ-CYBMUJFWSA-N. The full InChI is InChI=1S/C22H20F2N6O2/c1-13(17-11-14(23)3-8-18(17)24)29(2)20-9-10-30-21(28-20)19(12-25-30)27-22(32)26-15-4-6-16(31)7-5-15/h3-13,31H,1-2H3,(H2,26,27,32)/t13-/m1/s1.
What are the key properties of 1-[5-[[(1R)-1-(2,5-difluorophenyl)ethyl]-methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]-3-(4-hydroxyphenyl)urea?
1-[5-[[(1R)-1-(2,5-difluorophenyl)ethyl]-methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]-3-(4-hydroxyphenyl)urea has a molecular weight of 438.44 g/mol, XLogP of 4.55, 5 rotatable bonds, 3 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]-methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]-3-(4-hydroxyphenyl)urea is sourced from PubChem (CID 162674381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).