8MF

1-[(6-bromanyl-1,3-benzodioxol-5-yl)methyl]-4-chloranyl-pyrazolo[3,4-d]pyrimidin-6-amine

Created:	2017-08-04
Last modified:	2017-08-30

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1 entries where 8MF is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	31
Chiral Atom Count	0
Bond Count	34
Aromatic Bond Count	16

2D diagram of 8MF

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Chemical Component Summary
Name	1-[(6-bromanyl-1,3-benzodioxol-5-yl)methyl]-4-chloranyl-pyrazolo[3,4-d]pyrimidin-6-amine
Systematic Name (OpenEye OEToolkits)	1-[(6-bromanyl-1,3-benzodioxol-5-yl)methyl]-4-chloranyl-pyrazolo[3,4-d]pyrimidin-6-amine
Formula	C₁₃ H₉ Br Cl N₅ O₂
Molecular Weight	382.6
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	CACTVS	3.385	Nc1nc(Cl)c2cnn(Cc3cc4OCOc4cc3Br)c2n1
SMILES	OpenEye OEToolkits	2.0.6	c1c(c(cc2c1OCO2)Br)Cn3c4c(cn3)c(nc(n4)N)Cl
Canonical SMILES	CACTVS	3.385	Nc1nc(Cl)c2cnn(Cc3cc4OCOc4cc3Br)c2n1
Canonical SMILES	OpenEye OEToolkits	2.0.6	c1c(c(cc2c1OCO2)Br)Cn3c4c(cn3)c(nc(n4)N)Cl
InChI	InChI	1.03	InChI=1S/C13H9BrClN5O2/c14-8-2-10-9(21-5-22-10)1-6(8)4-20-12-7(3-17-20)11(15)18-13(16)19-12/h1-3H,4-5H2,(H2,16,18,19)
InChIKey	InChI	1.03	BIABSXPPEYWVER-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
Pharos	CHEMBL4068596
PubChem	129900226
ChEMBL	CHEMBL4068596

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