R9P

8-bromo-2-{2-chloro-4-[(piperidin-4-ylmethyl)amino]phenyl}[1]benzofuro[3,2-d]pyrimidin-4(3H)-one

Created:	2012-03-05
Last modified:	2014-04-28

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1 entries where R9P is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	50
Chiral Atom Count	0
Bond Count	54
Aromatic Bond Count	16

2D diagram of R9P

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Chemical Component Summary
Name	8-bromo-2-{2-chloro-4-[(piperidin-4-ylmethyl)amino]phenyl}[1]benzofuro[3,2-d]pyrimidin-4(3H)-one
Systematic Name (OpenEye OEToolkits)	8-bromanyl-2-[2-chloranyl-4-(piperidin-4-ylmethylamino)phenyl]-3H-[1]benzofuro[3,2-d]pyrimidin-4-one
Formula	C₂₂ H₂₀ Br Cl N₄ O₂
Molecular Weight	487.777
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Clc5cc(NCC1CCNCC1)ccc5C3=Nc2c4c(oc2C(=O)N3)ccc(Br)c4
SMILES	CACTVS	3.370	Clc1cc(NCC2CCNCC2)ccc1C3=Nc4c(oc5ccc(Br)cc45)C(=O)N3
SMILES	OpenEye OEToolkits	1.7.6	c1cc(c(cc1NCC2CCNCC2)Cl)C3=Nc4c5cc(ccc5oc4C(=O)N3)Br
Canonical SMILES	CACTVS	3.370	Clc1cc(NCC2CCNCC2)ccc1C3=Nc4c(oc5ccc(Br)cc45)C(=O)N3
Canonical SMILES	OpenEye OEToolkits	1.7.6	c1cc(c(cc1NCC2CCNCC2)Cl)C3=Nc4c5cc(ccc5oc4C(=O)N3)Br
InChI	InChI	1.03	InChI=1S/C22H20BrClN4O2/c23-13-1-4-18-16(9-13)19-20(30-18)22(29)28-21(27-19)15-3-2-14(10-17(15)24)26-11-12-5-7-25-8-6-12/h1-4,9-10,12,25-26H,5-8,11H2,(H,27,28,29)
InChIKey	InChI	1.03	RUIXFIILMZVAAF-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
Pharos	CHEMBL4070120
PubChem	135566646, 57899641
ChEMBL	CHEMBL4070120

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