1-phenyl-1-(1H-pyrazolo[3,4-d]pyrimidin-6-yl)-3-pyridin-4-yl-3-(2,2,2-trifluoroethyl)urea

C19H14F3N7O — CID 66593528

IUPAC1-phenyl-1-(1H-pyrazolo[3,4-d]pyrimidin-6-yl)-3-pyridin-4-yl-3-(2,2,2-trifluoroethyl)urea
SMILESO=C(N(CC(F)(F)F)c1ccncc1)N(c1ccccc1)c1ncc2cn[nH]c2n1
InChIInChI=1S/C19H14F3N7O/c20-19(21,22)12-28(14-6-8-23-9-7-14)18(30)29(15-4-2-1-3-5-15)17-24-10-13-11-25-27-16(13)26-17/h1-11H,12H2,(H,24,25,26,27)
InChIKeyXUZVBFJAUFDFSY-UHFFFAOYSA-N
MW413.36 g/mol
LogP4.07
Rot. Bonds4

About 1-phenyl-1-(1H-pyrazolo[3,4-d]pyrimidin-6-yl)-3-pyridin-4-yl-3-(2,2,2-trifluoroethyl)urea

1-phenyl-1-(1H-pyrazolo[3,4-d]pyrimidin-6-yl)-3-pyridin-4-yl-3-(2,2,2-trifluoroethyl)urea (PubChem CID 66593528) has the molecular formula C19H14F3N7O and a molecular weight of 413.36 g/mol. Its IUPAC name is 1-phenyl-1-(1H-pyrazolo[3,4-d]pyrimidin-6-yl)-3-pyridin-4-yl-3-(2,2,2-trifluoroethyl)urea.

Molecular Properties

Compound Name1-phenyl-1-(1H-pyrazolo[3,4-d]pyrimidin-6-yl)-3-pyridin-4-yl-3-(2,2,2-trifluoroethyl)urea
PubChem CID66593528
Molecular FormulaC19H14F3N7O
Molecular Weight413.36 g/mol
Exact Mass413.12
IUPAC Name1-phenyl-1-(1H-pyrazolo[3,4-d]pyrimidin-6-yl)-3-pyridin-4-yl-3-(2,2,2-trifluoroethyl)urea
SMILESO=C(N(CC(F)(F)F)c1ccncc1)N(c1ccccc1)c1ncc2cn[nH]c2n1
InChIInChI=1S/C19H14F3N7O/c20-19(21,22)12-28(14-6-8-23-9-7-14)18(30)29(15-4-2-1-3-5-15)17-24-10-13-11-25-27-16(13)26-17/h1-11H,12H2,(H,24,25,26,27)
InChIKeyXUZVBFJAUFDFSY-UHFFFAOYSA-N
XLogP4.07
TPSA90.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.36
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-(2-hydroxyethyl)-1-phenyl-1-(1H-pyrazolo[3,4-d]pyrimidin-6-yl)urea
CID 66593998
3-[6-(2-hydroxyethoxy)-3-pyridinyl]-1-phenyl-1-(1H-pyrazolo[3,4-d]pyrimidin-6-yl)urea
CID 66594734
3-methyl-N-phenyl-N-(2,2,2-trifluoroethyl)but-2-enamide
CID 118438110
1-phenyl-3-pyridin-4-yl-1-(5H-pyrrolo[3,2-d]pyrimidin-2-yl)urea
CID 69025976
1-(oxan-4-ylamino)-3-phenyl-1-pyridin-4-yl-3-pyrimidin-2-ylurea
CID 67616911
3-methyl-N-phenyl-N-[[4-(trifluoromethyl)phenyl]methyl]pyridine-4-carboxamide
CID 69133595
1-(oxan-4-yl)-3-phenyl-1-pyridin-4-yl-3-pyrimidin-2-ylurea
CID 67616435
[4,6-diamino-2-[5-fluoro-4-[(2-fluorophenyl)methyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]pyrimidin-5-yl]-(2,2,2-trifluoroethyl)carbamic acid
CID 123854210
N-pyridin-3-yl-3-pyridin-2-yloxy-N-(2,2,2-trifluoroethyl)benzamide
CID 90596802
1H-pyrazolo[4,5-c]pyridine;trifluoromethylbenzene
CID 157412236
1-phenyl-3-pyridin-4-yl-1-pyrimidin-5-ylurea
CID 68639358
N-[[4-(hydrazinecarbonyl)phenyl]methyl]-N-phenylpyridine-4-carboxamide
CID 126544270

Frequently Asked Questions

What is the IUPAC name of 1-phenyl-1-(1H-pyrazolo[3,4-d]pyrimidin-6-yl)-3-pyridin-4-yl-3-(2,2,2-trifluoroethyl)urea?
The IUPAC name of 1-phenyl-1-(1H-pyrazolo[3,4-d]pyrimidin-6-yl)-3-pyridin-4-yl-3-(2,2,2-trifluoroethyl)urea (CID 66593528) is 1-phenyl-1-(1H-pyrazolo[3,4-d]pyrimidin-6-yl)-3-pyridin-4-yl-3-(2,2,2-trifluoroethyl)urea.
What is the SMILES notation for 1-phenyl-1-(1H-pyrazolo[3,4-d]pyrimidin-6-yl)-3-pyridin-4-yl-3-(2,2,2-trifluoroethyl)urea?
The canonical SMILES for 1-phenyl-1-(1H-pyrazolo[3,4-d]pyrimidin-6-yl)-3-pyridin-4-yl-3-(2,2,2-trifluoroethyl)urea is O=C(N(CC(F)(F)F)c1ccncc1)N(c1ccccc1)c1ncc2cn[nH]c2n1.
What is the InChIKey of 1-phenyl-1-(1H-pyrazolo[3,4-d]pyrimidin-6-yl)-3-pyridin-4-yl-3-(2,2,2-trifluoroethyl)urea?
The InChIKey is XUZVBFJAUFDFSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14F3N7O/c20-19(21,22)12-28(14-6-8-23-9-7-14)18(30)29(15-4-2-1-3-5-15)17-24-10-13-11-25-27-16(13)26-17/h1-11H,12H2,(H,24,25,26,27).
What are the key properties of 1-phenyl-1-(1H-pyrazolo[3,4-d]pyrimidin-6-yl)-3-pyridin-4-yl-3-(2,2,2-trifluoroethyl)urea?
1-phenyl-1-(1H-pyrazolo[3,4-d]pyrimidin-6-yl)-3-pyridin-4-yl-3-(2,2,2-trifluoroethyl)urea has a molecular weight of 413.36 g/mol, XLogP of 4.07, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenyl-1-(1H-pyrazolo[3,4-d]pyrimidin-6-yl)-3-pyridin-4-yl-3-(2,2,2-trifluoroethyl)urea is sourced from PubChem (CID 66593528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).