PD3

1-{3-[(4-amino-1-cyclopentyl-1H-pyrazolo[3,4-d]pyrimidin-3-yl)methyl]phenyl}-3-[3-(trifluoromethyl)phenyl]urea

Created:	2008-10-06
Last modified:	2011-06-04

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Chemical Details
Formal Charge	0
Atom Count	60
Chiral Atom Count	0
Bond Count	64
Aromatic Bond Count	22

2D diagram of PD3

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Chemical Component Summary
Name	1-{3-[(4-amino-1-cyclopentyl-1H-pyrazolo[3,4-d]pyrimidin-3-yl)methyl]phenyl}-3-[3-(trifluoromethyl)phenyl]urea
Systematic Name (OpenEye OEToolkits)	1-[3-[(4-amino-1-cyclopentyl-pyrazolo[4,5-e]pyrimidin-3-yl)methyl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea
Formula	C₂₅ H₂₄ F₃ N₇ O
Molecular Weight	495.5
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	FC(F)(F)c1cc(ccc1)NC(=O)Nc2cccc(c2)Cc4nn(c3ncnc(c34)N)C5CCCC5
SMILES	CACTVS	3.341	Nc1ncnc2n(nc(Cc3cccc(NC(=O)Nc4cccc(c4)C(F)(F)F)c3)c12)C5CCCC5
SMILES	OpenEye OEToolkits	1.5.0	c1cc(cc(c1)NC(=O)Nc2cccc(c2)C(F)(F)F)Cc3c4c(ncnc4n(n3)C5CCCC5)N
Canonical SMILES	CACTVS	3.341	Nc1ncnc2n(nc(Cc3cccc(NC(=O)Nc4cccc(c4)C(F)(F)F)c3)c12)C5CCCC5
Canonical SMILES	OpenEye OEToolkits	1.5.0	c1cc(cc(c1)NC(=O)Nc2cccc(c2)C(F)(F)F)Cc3c4c(ncnc4n(n3)C5CCCC5)N
InChI	InChI	1.03	InChI=1S/C25H24F3N7O/c26-25(27,28)16-6-4-8-18(13-16)33-24(36)32-17-7-3-5-15(11-17)12-20-21-22(29)30-14-31-23(21)35(34-20)19-9-1-2-10-19/h3-8,11,13-14,19H,1-2,9-10,12H2,(H2,29,30,31)(H2,32,33,36)
InChIKey	InChI	1.03	RKZUINFXRREENO-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	25011744

RCSB PDB Core Operations are funded by the U.S. National Science Foundation (DBI-2321666), the US Department of Energy (DE-SC0019749), and the National Cancer Institute, National Institute of Allergy and Infectious Diseases, and National Institute of General Medical Sciences of the National Institutes of Health under grant R01GM157729.