W19

4-{[4-(1-benzothiophen-4-yloxy)-3-chlorophenyl]amino}-N-(2-hydroxyethyl)-8,9-dihydro-7H-pyrimido[4,5-b]azepine-6-carboxamide

Created:	2012-12-19
Last modified:	2013-03-06

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1 entries where W19 is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	57
Chiral Atom Count	0
Bond Count	61
Aromatic Bond Count	22

2D diagram of W19

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Chemical Component Summary
Name	4-{[4-(1-benzothiophen-4-yloxy)-3-chlorophenyl]amino}-N-(2-hydroxyethyl)-8,9-dihydro-7H-pyrimido[4,5-b]azepine-6-carboxamide
Systematic Name (OpenEye OEToolkits)	4-[[4-(1-benzothiophen-4-yloxy)-3-chloranyl-phenyl]amino]-N-(2-hydroxyethyl)-8,9-dihydro-7H-pyrimido[4,5-b]azepine-6-carboxamide
Formula	C₂₅ H₂₂ Cl N₅ O₃ S
Molecular Weight	507.992
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(NCCO)C5=Cc1c(ncnc1Nc4ccc(Oc2cccc3sccc23)c(Cl)c4)NCC5
SMILES	CACTVS	3.370	OCCNC(=O)C1=Cc2c(NCC1)ncnc2Nc3ccc(Oc4cccc5sccc45)c(Cl)c3
SMILES	OpenEye OEToolkits	1.7.6	c1cc(c2ccsc2c1)Oc3ccc(cc3Cl)Nc4c5c(ncn4)NCCC(=C5)C(=O)NCCO
Canonical SMILES	CACTVS	3.370	OCCNC(=O)C1=Cc2c(NCC1)ncnc2Nc3ccc(Oc4cccc5sccc45)c(Cl)c3
Canonical SMILES	OpenEye OEToolkits	1.7.6	c1cc(c2ccsc2c1)Oc3ccc(cc3Cl)Nc4c5c(ncn4)NCCC(=C5)C(=O)NCCO
InChI	InChI	1.03	InChI=1S/C25H22ClN5O3S/c26-19-13-16(4-5-21(19)34-20-2-1-3-22-17(20)7-11-35-22)31-24-18-12-15(25(33)28-9-10-32)6-8-27-23(18)29-14-30-24/h1-5,7,11-14,32H,6,8-10H2,(H,28,33)(H2,27,29,30,31)
InChIKey	InChI	1.03	QHUDPFOODLMGQO-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
Pharos	CHEMBL2348417
PubChem	71583657
ChEMBL	CHEMBL2348417

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