R48

1-{3-[(6-aminoquinazolin-4-yl)amino]phenyl}-3-[3-tert-butyl-1-(4-methylphenyl)-1H-pyrazol-5-yl]urea

Created:	2009-03-06
Last modified:	2021-03-01

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1 entries where R48 is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	68
Chiral Atom Count	0
Bond Count	72
Aromatic Bond Count	29

2D diagram of R48

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Chemical Component Summary
Name	1-{3-[(6-aminoquinazolin-4-yl)amino]phenyl}-3-[3-tert-butyl-1-(4-methylphenyl)-1H-pyrazol-5-yl]urea
Synonyms	1-(3-(6-aminoquinazolin-4-ylamino)phenyl)-3-(3-tert-butyl-1-p-tolyl-1H-pyrazol-5-yl)urea
Systematic Name (OpenEye OEToolkits)	1-[3-[(6-aminoquinazolin-4-yl)amino]phenyl]-3-[5-tert-butyl-2-(4-methylphenyl)pyrazol-3-yl]urea
Formula	C₂₉ H₃₀ N₈ O
Molecular Weight	506.602
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=C(Nc3cccc(Nc2ncnc1c2cc(N)cc1)c3)Nc5cc(nn5c4ccc(cc4)C)C(C)(C)C
SMILES	CACTVS	3.341	Cc1ccc(cc1)n2nc(cc2NC(=O)Nc3cccc(Nc4ncnc5ccc(N)cc45)c3)C(C)(C)C
SMILES	OpenEye OEToolkits	1.5.0	Cc1ccc(cc1)n2c(cc(n2)C(C)(C)C)NC(=O)Nc3cccc(c3)Nc4c5cc(ccc5ncn4)N
Canonical SMILES	CACTVS	3.341	Cc1ccc(cc1)n2nc(cc2NC(=O)Nc3cccc(Nc4ncnc5ccc(N)cc45)c3)C(C)(C)C
Canonical SMILES	OpenEye OEToolkits	1.5.0	Cc1ccc(cc1)n2c(cc(n2)C(C)(C)C)NC(=O)Nc3cccc(c3)Nc4c5cc(ccc5ncn4)N
InChI	InChI	1.03	InChI=1S/C29H30N8O/c1-18-8-11-22(12-9-18)37-26(16-25(36-37)29(2,3)4)35-28(38)34-21-7-5-6-20(15-21)33-27-23-14-19(30)10-13-24(23)31-17-32-27/h5-17H,30H2,1-4H3,(H,31,32,33)(H2,34,35,38)
InChIKey	InChI	1.03	NTLVXUKPLVSAJT-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	42608443
ChEMBL	CHEMBL569943

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