VSH

tert-butyl {4-[4-amino-1-(propan-2-yl)-1H-pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl}carbamate

Created:	2012-05-28
Last modified:	2013-05-01

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1 entries where VSH is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	55
Chiral Atom Count	0
Bond Count	57
Aromatic Bond Count	16

2D diagram of VSH

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Chemical Component Summary
Name	tert-butyl {4-[4-amino-1-(propan-2-yl)-1H-pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl}carbamate
Systematic Name (OpenEye OEToolkits)	tert-butyl N-[4-(4-azanyl-1-propan-2-yl-pyrazolo[3,4-d]pyrimidin-3-yl)-2-methoxy-phenyl]carbamate
Formula	C₂₀ H₂₆ N₆ O₃
Molecular Weight	398.459
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(OC(C)(C)C)Nc3ccc(c2nn(c1ncnc(c12)N)C(C)C)cc3OC
SMILES	CACTVS	3.370	COc1cc(ccc1NC(=O)OC(C)(C)C)c2nn(C(C)C)c3ncnc(N)c23
SMILES	OpenEye OEToolkits	1.7.6	CC(C)n1c2c(c(n1)c3ccc(c(c3)OC)NC(=O)OC(C)(C)C)c(ncn2)N
Canonical SMILES	CACTVS	3.370	COc1cc(ccc1NC(=O)OC(C)(C)C)c2nn(C(C)C)c3ncnc(N)c23
Canonical SMILES	OpenEye OEToolkits	1.7.6	CC(C)n1c2c(c(n1)c3ccc(c(c3)OC)NC(=O)OC(C)(C)C)c(ncn2)N
InChI	InChI	1.03	InChI=1S/C20H26N6O3/c1-11(2)26-18-15(17(21)22-10-23-18)16(25-26)12-7-8-13(14(9-12)28-6)24-19(27)29-20(3,4)5/h7-11H,1-6H3,(H,24,27)(H2,21,22,23)
InChIKey	InChI	1.03	LVOBTCONHRNJJA-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
Pharos	CHEMBL1241481
PubChem	24905150
ChEMBL	CHEMBL1241481

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